Cell-type focused primary compound screen in human retinal organoids

Condition	Cone survival (%)	Interquartile range cone survival (%)
Low glucose	66.6	49.2 - 84.0
Normal glucose	101.5	85.0 - 118.0

Compound table

All cone-suvival values are medians of the adjusted cone-survivals of several organoids at D7 as described in (Spirig et al., 2023)

All compounds were tested at a concentration of 10 uM

All p-values are generated from an ANCOVA with the initial count at Day 0 as a covariate and comparison to low glucose controls

The p-values are corrected for multiple testing using the Benjamini-Hochberg method

ID	Inchi-key	SMILES	Mode of action	Gene names	Cone survival (%)	-log10(p-value)
1	YLUUOWHPDIWHBD-UHFFFAOYSA-N	O=C(CN1CCC(CC1)N3C(=O)Nc2cc(ccc23)C4NN=NN=4)c5ccc(Cl)cc5	Serine Palmitoyltransferase (SPT) Inhibitors	SPTLC2,SPTLC1,SPTLC3	67.3	0.0
2	WBXPDJSOTKVWSJ-ZDUSSCGKSA-N	NC3NC(=O)C2C(CCc1ccc(cc1)C(=O)NC@@HC(O)=O)=CNC=2N=3	de novo synthesis inhibitor;Antimetabolites;DHFR inhibitor	DHFR,GART,TYMS	60.7	0.0
3	AOUZPXZGMZUQQS-YPAWHYETSA-N	CC(=O)NC@HC(=O)NC@HC(=O)NC@HC(N)=O	GADD45Beta/ MKK7 complex disruptor	MAP2K7	68.9	0.0
4	FDTXHWQFIXYHCL-QGZVFWFLSA-N	O=C(c1ccc(cc1)N3N=Nc2cccnc23)N([C@@H]4CCCNC4)c5ncccc5Cl	pcsk9 translation inhbitor	RPL17,PCSK9	64.0	0.0
5	IDWSNQSNHQTUQD-TZBSWOFLSA-N	O=C([C@@H]1CCC@HNS(=O)(=O)c2ccc(cc2)C3=COC=N3)N4CCNC[C@@H]4c5ccccc5	Acetyl-CoA Carboxylase 1 (ACC1) Inhibitors;Acetyl-CoA Carboxylase 2 (ACC2) Inhibitors	ACACA,ACACB	60.0	0.0
6	JNODQFNWMXFMEV-UHFFFAOYSA-N	Cc4ccc(CCN3C1CCN(C)CC=1c2cc(C)ccc23)cn4	NMDA Antagonists;5-HT6 Antagonists	HTR6	65.5	0.0
7	GEVVQZHMFVFGLN-HDJSIYSDSA-N	Nc3ncnc4OCCN(c1ccc(cc1)[C@@H]2CCC@@HCC2)C(=O)c34	Diacylglycerol Acyltransferase type 1 (DGAT-1) Inhibitors	DGAT1	71.1	0.0
8	OILHAXASEUKARN-UHFFFAOYSA-N	CC1(CC1)OC(=O)N5CCC(COc2cnc(cn2)N3CCN(CC3=O)S(=O)(=O)CCCN4CCC4)CC5	Glucose-Dependent Insulinotropic Receptor (GDIR, GPR119) Ligands	GPR119	72.7	0.0
9	KFRKRECSIYXARE-HYARGMPZSA-N	[O-][N+](=O)c1ccccc1C/C(=N=NC(=CS2)c3ccc(Cl)c(Cl)c3)/C(O)=O	EIF4E-EIF6G interaction inhibitor;eiF4F complex assembly inhibitor	EIF4E,EIF4G1	68.1	0.0
10	ASUHOMGTZLJQAK-UHFFFAOYSA-N	OC(=O)CCCSC2=Nc1ccccc1N2Cc3cccc4ccccc34	Known Chymase inhibitor	CMA1	57.6	0.0
11	QGJUIPDUBHWZPV-SGTAVMJGSA-N	N#C[C@@H]2C[C@@H]1C[C@@H]1N2C(=O)C@@HC45CC3CC(CC(O)(C3)C4)C5	Dipeptidyl Peptidase IV (CD26;DPP-IV;DP-IV) Inhibitors	DPP4	63.1	0.0
12	BYPBFDASESWSQG-HUUCEWRRSA-N	C[C@@H]1COCCN1c2nc(nc3NC(=Nc23)c4cccc5NC=Cc45)N6CCOC[C@H]6C	Mammalian Target of Rapamycin (mTOR;FRAP1) Inhibitors	MTOR	68.7	0.0
13	HORXBWNTEDOVKN-UHFFFAOYSA-N	O=C(NCC1(CCOCC1)C2=NC(=CS2)c3ccccc3)c4cccc(c4)C5=NOC(=N5)C(F)(F)F		HDAC9,HDAC4,HDAC5,HDAC7	67.3	0.0
14	RMDYFILMTQCLCQ-JXMROGBWSA-N	O=C(/C=C/c1ccccc1Cl)N3CCN(Cc2ccc(F)cc2)CC3	“Proteinase-Activated Receptor 1 (F2R; PAR1) Antagonist”	F2R	79.8	0.0
15	OVPNQJVDAFNBDN-UHFFFAOYSA-N	O=C(NC1CCNCC1)C2=NNC=C2NC(=O)c3c(Cl)cccc3Cl	CDK1/Cyclin B Inhibitors;Apoptosis Inducers;Inhibitors of Signal Transduction Pathways;CDK2/Cyclin A Inhibitors	CCNA2,CCNB1,CDK1,CDK2	45.0	0.0
16	ZMZRKOASUWINDA-VEABSNGSSA-N	CC(C)C@HC(=O)NC@HCC(O)=O	Apoptosis Inhibitors;Caspase 3 Inhibitors;Caspase 8 Inhibitors	CASP3,CASP8	66.3	0.0
17	YKDZBRSWSREMEA-YWWLSZNVSA-N	C[C@]13CCC(=O)C=C1CC@@HC4C3CC[C@@]5(C)C4CC[C@@]56CCC(=O)O6	17beta-Hydroxysteroid Dehydrogenase Type 2 (17beta-HSD2) Inhibitors	HSD17B2	75.0	0.0
18	VLCYCQAOQCDTCN-UHFFFAOYSA-N	NCCCC(N)(C(O)=O)C(F)F	Ornithine Decarboxylase Inhibitors	ODC1	60.2	0.0
19	VAYJLOGCWOXMAS-UHFFFAOYSA-N	COc1cc(ccc1OCCCCCOc2ccc(cc2)C(N)=N)C(=O)N(C(C)C)C(C)C	Leukotriene BLT (LTB4) Antagonists	LTB4R,LTB4R2	53.2	0.0
20	MFKQRFCQVDRBIH-AREMUKBSSA-N	CC@@(CCc1ccc(cc1)C(=O)CCc2ccc(cc2)c3ccccc3)COP(O)(O)=O	Lysophospholipid Receptor Agonists	S1PR1,S1PR5	61.4	0.0
21	PXGPLTODNUVGFL-YNNPMVKQSA-N	CCCCCC@H/C=C/[C@H]1C@HCC@H[C@@H]1C=C/CCCC(O)=O	Prostaglandin F2-alpha agonist	PTGFR	62.4	0.0
22	BYPFEZZEUUWMEJ-UHFFFAOYSA-N	CC(=O)CCCCN2C(=O)C1=C(N=CN1C)N(C)C2=O	Chitinase Inhibitors;Phosphodiesterase Inhibitors;TNF-alpha Production Inhibitors	PDE4A,PDE4B,TNF,PDE5A,CHIA	66.7	0.0
23	IQIBKLWBVJPOQO-UHFFFAOYSA-N	CC3(C)CCSc2ccc(C#Cc1ccc(cn1)C(O)=O)cc23	Drugs Acting on Retinoid Receptors	RARB	76.9	0.0
24	XUKUURHRXDUEBC-KAYWLYCHSA-N	CC(C)C3=C(C(=O)Nc1ccccc1)C(=C(c2ccc(F)cc2)N3CCC@@HCC@@HCC(O)=O)c4ccccc4	HMG-CoA Reductase Inhibitors	HMGCR	68.4	0.0
25	GAMRBCZMOOMBSQ-CCEZHUSRSA-N	CCCCCc2ccc(/C=C/C(=O)Nc1ccccc1C(O)=O)cc2	TRPM8 (TRP-p8\| CMR1) Antagonists;TRPM2 Antagonists;TRPC6 Inhibitors;Phospholipase A2 (PLA2) Inhibitors	TRPC6,TRPM2,TRPM8,PLA2G10	53.0	0.0
26	HKGVZNNJDXEJQC-UHFFFAOYSA-N	CSc2ncc(CO)c(NC1CCCC1)n2	CDK Inhibitors	CCND2,CCND3	50.9	0.0
27	SFLSHLFXELFNJZ-QMMMGPOBSA-N	NCC@Hc1ccc(O)c(O)c1	alpha-Adrenoceptor Agonists;beta-Adrenoceptor Agonists;“alpha-Adrenoceptor Agonists;beta-Adrenoceptor Agonists”	ADRA1D,ADRA1B,ADRA1A,ADRA2A,ADRA2B,ADRA2C,ADRB3,TAAR1	45.8	0.0
28	OHNPMEHVPMTGTH-UHFFFAOYSA-N	CC1ON=C(C=1NC(=O)OCc2c(F)cccc2Cl)c3c(C)cccc3C	Nav1.7 ( PN1/hNE-Na) Sodium Channel Blockers	SCN9A	60.5	0.0
29	RUDATBOHQWOJDD-BSWAIDMHSA-N	CC@H[C@H]3CC[C@H]4[C@@H]2C@HC[C@@H]1CC@HCC[C@]1(C)[C@H]2CC[C@]34C	11-beta-Hydroxysteroid Dehydrogenase Type 1 (11beta-HSD1) Inhibitors;Farnesoid X Receptor (FXR) Agonists	HSD11B1,NR1H4	91.2	0.0
30	MJIHNNLFOKEZEW-UHFFFAOYSA-N	Cc1c(ccnc1CS(=O)C3Nc2ccccc2N=3)OCC(F)(F)F	H+/K+-ATPase Inhibitors	ATP4A,ATP4B	74.6	0.0
31	QRYRORQUOLYVBU-VBKZILBWSA-N	CC(C)c3cc2CC[C@H]1C(C)(C)CCC[C@]1(C(O)=O)c2c(O)c3O	PPARG agonist;Neurotrophic Factor Enhancers;Antioxidants;Triacylglycerol Lipase (Hormone-Sensitive Lipase) Inhibitors;Free Radical Scavengers	LIPC,LIPE,PPARG,LIPG,KEAP1,LIPF	66.6	0.0
32	PCFQFTWDXDICMA-UHFFFAOYSA-N	Cc1cccc(c1)N2N=CC(Br)=C(Br)C2=O	SOD1 gene inhibitor	SOD1	73.6	0.0
33	XWNSOVPLENXWNU-UHFFFAOYSA-N	CC(C)Cc1ccc(cc1)C(C)Oc3ccc(C(=O)Nc2ccccc2OCCCC(O)=O)c(C)c3C	Steroid 5alpha-Reductase Inhibitors	SRD5A1,SRD5A2	66.2	0.0
34	XFBAMRWEUKVTJU-UHFFFAOYSA-N	CCCCCCC(=O)N1CCC2=C(C1)C(=NN2C)c3ccc(cc3)C(C)(C)C(O)=O	Serine Palmitoyl Transferase inhibitor	SPTLC1	69.1	0.0
35	ATENFOTVOKHAOY-CQSZACIVSA-N	CC(C)Oc4ccc3CN(c1cccc(n1)C2=NN=CN2C@HCO)C(=O)c3c4	ASK1	MAP3K5	43.4	0.0
36	ZJAWVBLMRPEUPW-UHFFFAOYSA-N	NC(=N)NC(=N)Nc1ccc(Cl)c(Cl)c1	5-HT3 Receptor agonist;Cell Adhesion Inhibitors	HTR3B,HTR3C,HTR3D,HTR3E	72.4	0.0
37	KHPKQFYUPIUARC-UHFFFAOYSA-N	Cc2ccc(Nc1c(F)cccc1Cl)c(CC(O)=O)c2	Cyclooxygenase-2 Inhibitors	PTGS2	67.8	0.0
38	ALRYLNXZUBATMZ-UHFFFAOYSA-N	Cc1cc3c(cc1C(=C)c2ccc(cn2)C(O)=O)C(C)(C)CCC3(C)C	Retinoid RXR Agonists	RXRA,RXRB,RXRG	68.0	0.0
39	NICHJJOSEXYBED-AMGIVPHBSA-N	CC(C)CC@Hc1cc(Cl)ccc1N2CCN(CC2)C(=O)C@HCc3ccc(Cl)cc3	Melanocortin MC4 Receptor Antagonists	MC4R	36.9	3.1
40	SGTNSNPWRIOYBX-UHFFFAOYSA-N	COc2ccc(CCN(C)CCCC(C#N)(C(C)C)c1ccc(OC)c(c1)OC)cc2OC	Dopamine D2 Antagonists;L-Type Calcium Channel Blockers;Calcium Channel Blockers	CACNA1C,CACNA1S	72.6	0.0
41	UQRORFVVSGFNRO-XFWSIPNHSA-N	CCCCN1CC@H C@@H C@@H[C@H]1CO	Ceramide Glucosyltransferase Inhibitors	UGCG	77.4	0.0
42	JEDJMKTVUPSHFW-ABAIWWIYSA-N	CC@HNCC@Hc3cccc(Cl)c3	beta3-Adrenoceptor Agonists;ADRB3 agonist	ADRB3	66.4	0.0
43	ZEZPDHKACVMMCD-UHFFFAOYSA-N	C(S/C(/NC1CCCCC1)=N2CCCCC2)C3=CSC4=NCCN34	Chemokine CXCR4 (SDF-1 Receptor) Antagonists;HIV Attachment Inhibitors	CXCR4	72.2	0.0
44	PSLXNEVDCJSLEL-UHFFFAOYSA-N	Cc1c(cc(F)cc1c2ncnc3NC(=Cc23)C4CCOCC=4)NC(=O)c5ccc(cc5F)C(C)(C)O	reversible BTK inhibitor	BTK	82.7	0.0
45	CUTPLPKYQGWUBC-AWKYBWMHSA-N	CC(C)[C@H]1COC(=O)N1c3ccnc(NC(C)c2ccccc2)n3	mutant selective IDH1 inhibitor	IDH1	76.7	0.0
46	HIWUTKCNKODAMJ-UHFFFAOYSA-N	O=C(c1ccc(cc1)C(=O)N2CCC(CC2)N3CCCC3)N4CCC(CC4)N5CCCC5	Selective antagonist of L3MBTL3	L3MBTL1,L3MBTL3,L3MBTL4	68.3	0.0
47	HSSHUDKWJRJKPV-UHFFFAOYSA-N	NNC(=O)C2Sc1cccc(Cl)c1C=2Cl	inhibitor of OGG1	OGG1	65.8	0.0
48	XILNRORTJVDYRH-HKUYNNGSSA-N	COc1ccc(cc1CN[C@H]2CCCN[C@H]2c3ccccc3)N4N=NN=C4C(F)(F)F	Tachykinin NK1 Antagonists	CYP2D6,TACR1	78.7	0.0
49	RBQOQRRFDPXAGN-UHFFFAOYSA-N	CCCN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C	Adenosine Reuptake Inhibitors	SLC29A1,SLC29A2,SLC29A3,SLC29A4	71.2	0.0
50	UYZWTXQOSZVCEP-UHFFFAOYSA-N	NC(=O)c3ccc(Nc1ncnc2C=CSc12)c(c3)OC4CCOC4	MAPK-Interacting Kinase (MNK) Inhibitors	MKNK2,SGK1,MKNK1	70.5	0.0
51	ZEXHXVOGJFGTRX-UHFFFAOYSA-N	CC1=NC=C(N+=O)N1CCOC(=O)NC(Nc2ncccn2)C(Cl)(Cl)Cl	CDC20 inhibitor	CDC20	55.0	0.0
52	PVKNPGQAFNALOI-UHFFFAOYSA-N	Cc6cc5C=Cc1cc(C)ccc1C(C4=CN(CC2=CC=C(O2)C(=O)NC3N=NNN=3)C(=O)NC4=S)c5cc6	An antagonist of the P2Y2 Receptor, apparently first identified by AZ;P2RY2 antagonist	P2RY2	63.7	0.0
53	JGAPWJRMEQDHGG-JOCHJYFZSA-N	CCOCC1(COCC)NC@HC4NC=C(N=4)c5ccccc5	Somatostatin srif1C (sst3) Antagonists	SSTR3	72.7	0.0
54	NBEOSAFVNPGHAS-UHFFFAOYSA-N	O=C(NCc1ccc(Cl)cc1Cl)C3CC(=O)N(Cc2ccccc2)C3	P2X7 Receptor Antagonists	P2RX7	57.7	0.0
55	ILAZEUQGANOTAY-VAWYXSNFSA-N	CC(C)N(CCC1=CNc2ccccc12)Cc3ccc(/C=C/C(=O)NO)cc3	Histone Deacetylase (HDAC) Inhibitors	HDAC9,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	15.1	13.9
56	DAZSWUUAFHBCGE-KRWDZBQOSA-N	CC(C)C@HC(=O)N2CCCC2	Myd88 Dimerization Inhibitors	MYD88	57.2	0.0
57	MKXKFYHWDHIYRV-UHFFFAOYSA-N	CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)N+=O	Androgen Receptor Antagonists	AR,CYP1B1	66.8	0.0
58	PVCTYSQBVIGZRU-KRWDZBQOSA-N	OC(=O)CCCN1CCC[C@H]1COc2ccc(cc2)Oc3ccc(Cl)cc3	Leukotriene Synthesis Inhibitors;Leukotriene A4 Hydrolase Inhibitors	LTA4H	66.3	0.0
59	CDOZDBSBBXSXLB-UHFFFAOYSA-N	CCN(CC)C(C)CN3c1ccccc1Sc2ccccc23	NMDA Antagonists;Butyrylcholinesterase Inhibitors	BCHE	59.8	0.0
60	AINBDMJFHOKBDF-UHFFFAOYSA-N	CC(=O)Nc2ccc1C(=O)N(O)C(=O)Nc1c2	Nucleotide Excision Repair Inhibitor	ERCC1,ERCC4,FEN1	49.8	0.0
61	FOCVUCIESVLUNU-UHFFFAOYSA-N	S=P(N1CC1)(N2CC2)N3CC3	Cytochrome P450 Oxidase Inhibitors;DNA alkylating agent	CYP2B6,CYP2A6	72.2	0.0
62	RTKIYFITIVXBLE-WKWSCTOISA-N	C/C(/C=C/C(=O)NO)=C(C)C(=O)c1ccc(cc1)N(C)C	HDAC inhibitor	HDAC1,HDAC3,HDAC4,HDAC6,HDAC10	21.3	1.3
63	QECBVZBMGUAZDL-SJMSETAHSA-N	CC(C/C=C/C(/C)=C/C(C)C(=O)C(C)C(O)C(C)C()=C(O)=O)/C=C(/C)=C1OC(=O)C=CC1C	Exportin 1 inhibitor	XPO1	62.4	0.0
64	ZDOTZEDNGNPOEW-UHFFFAOYSA-N	Oc1ccc(cc1)C3Oc2c(O)c(O)cc(O)c2C(=O)C=3O	ODC1 gene inhibitor	ODC1	75.0	0.0
65	XLOGLWKOHPIJLV-UHFFFAOYSA-N	CC(C)(C)S(=O)(=O)c4ccc3nccc(NC1=NNc2ccc(F)cc12)c3c4	RIPK2 inhibitor	RIPK2	62.5	0.0
66	NVNSXBXKNMWKEJ-UHFFFAOYSA-N	[O-][N+](=O)c1ccccc1C5=CC=C(C=C2C(=O)N(C(=S)N(C2=O)c3ccccc3)c4ccccc4)O5	Omi/HtrA2 Inhibitor	HTRA2	66.5	0.0
67	ZUQIFHLBPBLRRM-QPJJXVBHSA-N	NS(=O)(=O)c1ccc(cc1)NC(=S)N3CCN(C/C=C/c2ccccc2)CC3	CTNNBIP1 gene inhibitor	CTNNB1,TCF4	61.1	0.0
68	ARAIBEBZBOPLMB-UFGQHTETSA-N	CC(=O)N[C@@H]1C@HNC(N)=N	inhibitor of neuraminidase and Sialidase	NEU1,NEU2,NEU3	67.0	0.0
69	DHMLNZRDVQLQBB-UHFFFAOYSA-N	COc1ccccc1N4CCN(CCN(C(=O)c2ccc(I)cc2)c3ccccn3)CC4	alpha-Adrenoceptor Antagonists	ADRA1B	66.4	0.0
70	ITFBYYCNYVFPKD-FMIDTUQUSA-N	CC5(C)CC[C@@]4(CC[C@]3(C)C@H[C@@H]4C5)C(=O)N6C=CN=C6	Apoptosis Inducers;Nitric Oxide Production Inhibitors;Nuclear Factor, Erythroid Derived 2, Like 2 (Nrf2) Activators;Antiinflammatory Drugs;PPARgamma Agonists;“Apoptosis Inducers;Nitric Oxide Production Inhibitors;Nuclear Factor, Erythroid Derived 2, Like 2 (Nrf2) Activators;Antiinflammatory Drugs;PPARgamma Agonists”	NFE2L2,PPARG,KEAP1	37.2	5.0
71	GVWNNKNAVOPJNV-UHFFFAOYSA-N	Cc1cc(C)cc(c1)Nc2nccc(n2)C3=NC=CS3	Glycogen Synthase Kinase 3 (GSK-3) Inhibitors;Syk Kinase Inhibitors;Aurora-B (ARK2) Kinase Inhibitors;Antimitotic Drugs;“Glycogen Synthase Kinase 3 (GSK-3) Inhibitors;Syk Kinase Inhibitors;Aurora-B (ARK2) Kinase Inhibitors;Antimitotic Drugs”	SYK,AURKB,GSK3A	60.5	0.0
72	GPKJTRJOBQGKQK-UHFFFAOYSA-N	CCN(CC)CCCC(C)Nc2c1ccc(Cl)cc1nc3ccc(cc23)OC	TP53 Expression Enhancers;Secretory Phospholipase A2 (sPLA2) Inhibitors;Cytokine Production Inhibitors;NF-kappaB (NFKB) Activation Inhibitors	PLA2G2A,PRNP,TP53,PLA2G2D	97.2	14.4
73	ZIQFYVPVJZEOFS-UHFFFAOYSA-N	CN3C(=O)C(=Cc2cnc(Nc1cccc(CO)c1)nc23)c4c(Cl)cccc4Cl	Src Kinase Inhibitors;Inhibitors of Signal Transduction Pathways;Abl Kinase Inhibitors;Bcr-Abl Kinase Inhibitors;“Src Kinase Inhibitors;Inhibitors of Signal Transduction Pathways;Abl Kinase Inhibitors;Bcr-Abl Kinase Inhibitors”	ABL1,BCR,SRC,ABL2	65.5	0.0
74	WQBLEMAGSGUUGW-UHFFFAOYSA-N	Nc1cc(ccn1)c3ccnc(Nc2cccc(Cl)c2)n3	CDK1 Inhibitors	CDK1	24.4	8.0
75	CQXADFVORZEARL-UHFFFAOYSA-N	C1CC1C(NC2=NCCO2)C3CC3	Imidazoline I1 Receptor Agonists	NISCH	63.0	0.0
76	IOLRUMINDIUCLJ-RRFJBIMHSA-N	CNC(=O)C@@HC(C)(C)C	ADAM17 (TNF-alpha-Converting Enzyme (TACE) Inhibitors);MMP-13 (Collagenase 3) Inhibitors;MMP-1 (Interstitial Collagenase) Inhibitors;MMP-2 (Gelatinase A) Inhibitors;MMP-3 (Stromelysin 1) Inhibitors;MMP-9 (Gelatinase B) Inhibitors	MMP1,MMP2,MMP3,MMP9,MMP13,ADAM17	67.5	0.0
77	AZLAMPLFUDZOPO-HSZRJFAPSA-N	CN(C@HCc2ccc(F)cc2)C(=O)c3cccc4ccccc34	Orexin OX-1 Antagonists;Orexin OX-2 Antagonists	HCRTR1,HCRTR2	69.6	0.0
78	KKLMRJSMWOEEFA-OAQYLSRUSA-N	CN(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N(CCC(=O)N[C@@H]2CCCCNC2=O)Cc3ccc(Cl)c(Cl)c3	Tachykinin NK1 Antagonists;Tachykinin NK2 Antagonists	TACR1	70.7	0.0
79	LMLDPXXCYIXDSG-MDZDMXLPSA-N	CC(C)(C)c2cc(/C=C/c1cccnc1)cc(c2O)C(C)(C)C	Cyclooxygenase (COX) Inhibitors;Lipoxygenase Inhibitors;Non-Steroidal Antiinflammatory Drugs	PTGS1,PTGS2,ALOX5	61.6	0.0
80	ZRHWCAFAIHTQKD-KRWDZBQOSA-N	COC(=O)N3C(=O)C@@(c2ccccc2)N3C(=O)OC	Protein Phosphatase Methylesterase 1 Inhibitor	PPME1	73.9	0.0
81	PAFKTGFSEFKSQG-PAASFTFBSA-N	C[C@]12CCC@HCC1=CC[C@@H]3[C@@H]2CC[C@]4(C)C(=CC[C@@H]34)N6C=Nc5ccccc56	Androgen Receptor Antagonists;Cytochrome P450 CYP17 (17alpha-Hydroxylase/C17-20 Lyase) Inhibitors	AR,CYP17A1	73.8	0.0
82	SNMCWIDCSPHZRD-UHFFFAOYSA-N	COC2C(C)=C(C(=O)c1ccc(N)c(c1)C(O)=O)N3C=CC=CC=23	Allosteric inhibitor binding extracellular domain	FGFR3,FGFR2,FGFR4	71.7	0.0
83	SPUYFKBFURBLKE-UHFFFAOYSA-N	COc1ccc(c(c1)OC)N4CCN(CC3=Cc2cnc(C#N)nc2N3CC(C)(C)C)CC4	Cathepsin K Inhibitors	CTSK	62.0	0.0
84	UMJJGDUYVQCBMC-UHFFFAOYSA-N	CCNCCCNCCCNCCCNCC	Antimetabolites;Ornithine Decarboxylase Inhibitors;S-Adenosyl-L-methionine Decarboxylase Inhibitors	AMD1,ODC1	73.8	0.0
85	JOPNHSIHFSZJMB-UHFFFAOYSA-N	CCOC(=O)C2=C(N)Oc1cc(O)ccc1C2c3cccnc3	Known LNPEP	LNPEP	80.0	0.0
86	LWHFQGYFXFQRAC-UHFFFAOYSA-N	CCNC(=O)N1CCCC(C1)C3=NC(c2cccc(c2)OC)=C4C=CC=CN34	CDK4 Inhibitors	CDK4	62.0	0.0
87	XNAWXFHJMUGSMC-UHFFFAOYSA-N	COc1ccc(cn1)C3N=C(COc2ccc(OCC(O)=O)c(C)c2)SC=3c4ccc(cc4)OC(F)(F)F	PPARdelta Agonists	PPARD	66.8	0.0
88	LKJRSIKJPNFWNO-UHFFFAOYSA-N	CC(=O)Oc1c(CC=C)c(=O)n(c2ccccc2)c3ncccc13	“Leukotriene Antagonists;Leukotriene Synthesis Inhibitors;Mediator Release Inhibitors”;Leukotriene Antagonists;Leukotriene Synthesis Inhibitors;Mediator Release Inhibitors	CYSLTR1	67.3	0.0
89	SHWNKRPMUBFWKE-UHFFFAOYSA-N	O=S(=O)(c1c(F)cccc1F)N2CCN(CC2)S(=O)(=O)c4ccc3OCCOc3c4	Activator of human pyruvate kinase M2	PKLR,PKM	63.4	0.0
90	GFMMXOIFOQCCGU-UHFFFAOYSA-N	O=C(NOCC1CC1)c2ccc(F)c(F)c2Nc3ccc(I)cc3Cl	Mitogen-Activated Protein (MAP) Kinase Kinase (MEK) Inhibitors;Extracellular-Regulated Kinase (ERK) Inhibitors;Inhibitors of Signal Transduction Pathways	MAP2K7,MAPK13	65.6	0.0
91	COKMIXFXJJXBQG-NRFANRHFSA-N	CCCCS(=O)(=O)NC@@HC(O)=O	Integrin binder;Integrin alpha-2/beta-3 antagonist	ITGA2B,ITGB3	59.9	0.0
92	MNDBXUUTURYVHR-UHFFFAOYSA-N	O=C(Nc1c(Cl)cncc1Cl)c2ccc(OC(F)F)c(c2)OCC3CC3	Phosphodiesterase IV Inhibitors	PDE4C,ENPP4,PDE2A	68.4	0.0
93	YRVIKLBSVVNSHF-JTQLQIEISA-N	Cc1ncccc1OC[C@@H]2CCCN2	Nicotinic Receptor Partial Agonists	CHRNA4,CHRNB2	49.5	0.1
94	CRANETCJDDEINO-UHFFFAOYSA-N	COC(=O)c2ccc(O)c3nc1c(C=O)c(O)cc(O)c1nc23	Botulin Neurotoxin A Light Chain (BoNT/A LC) Inhibitors;RNA Polymerase Inhibitors	atx	51.0	0.0
95	RRGUKTPIGVIEKM-UHFFFAOYSA-N	O=C2CCc1cc(ccc1N2)OCCCCC3=NN=NN3C4CCCCC4	Phosphodiesterase III Inhibitors	PDE2A	60.2	0.0
96	SJVQHLPISAIATJ-ZDUSSCGKSA-N	CC@HC4=Cc3cccc(Cl)c3C(=O)N4c5ccccc5	lipid kinase inhibitor	PIK3CD	72.4	0.0
97	JPSGQGNOUABQDF-PRVBGKCFSA-N	CN3C(c1ccc(CCC(O)=O)cc1)=C(Cl)c2ccc(cc23)S(=O)(=O)N[C@@H]4CCC@HC(=O)N5CCOC[C@@H]5C6CC6	Acetyl-CoA Carboxylase 1 (ACC1) Inhibitors;Acetyl-CoA Carboxylase 2 (ACC2) Inhibitors	ACACB	64.9	0.0
98	FYNMINFUAIDIFL-UHFFFAOYSA-N	Cc1ncc(cc1c3cnc(OC2CCOCC2)c(c3)N4CCOCC4)NC(=O)c5cccc(c5)C(F)(F)F		BRAF,RAF1	77.3	0.0
99	FGYMJXFSHBLHLW-CYBMUJFWSA-N	COc1ncc(C)cc1CCC@@(CC(O)=O)C(O)=O		SLC13A5	63.5	0.0
100	UUDAMDVQRQNNHZ-UHFFFAOYSA-N	CC1ON=C(O)C=1CC(N)C(O)=O		GRIA4	70.8	0.0
101	DKMFBWQBDIGMHM-UHFFFAOYSA-N	CC2CCN(CCCC(=O)c1ccc(F)cc1)CC2	DRD2 antagonist	DRD2	78.9	0.0
102	BYYQYXVAWXAYQC-IBGZPJMESA-N	CC(=O)NC@@HC(=O)OCc3cc(cc(c3)C(F)(F)F)C(F)(F)F	TACR1 antagonist	TACR1	60.5	0.0
103	WCGXJPFHTHQNJL-UHFFFAOYSA-N	CCc1cc(C(C)=O)c(O)cc1OCCCCCC(C)(C)C2NN=NN=2	LTB4R2 antagonist	LTB4R2	65.5	0.0
104	QZGGATRCENWZPA-UHFFFAOYSA-N	CN6CC4=NN=C(C1CCN(CC1)C(=O)c3ccc2C=CNc2c3)N4c5ccc(Cl)cc5C6	AVPR1A antagonist	AVPR1A	78.7	0.0
105	UZMWVMXNKZSFIP-UHFFFAOYSA-N	O=C(CN3c1nc(nc(c1c2ccccc23)N4CCCC4)N5CCCC5)N6CCCC6	Mediator Release Inhibitors;IL-5 Production Inhibitors	IL5	60.0	0.0
106	QZZUEBNBZAPZLX-QFIPXVFZSA-N	CCc2cc1CC(Cc1cc2CC)NCC@Hc4ccc(O)c3NC(=O)C=Cc34	beta2-Adrenoceptor Agonists	ADRB2	61.1	0.0
107	DRSJLVGDSNWQBI-SFHVURJKSA-N	COc1cccc(OC)c1c3ccc(CC@HC(O)=O)cc3	Integrin binder;Integrin alpha4beta1 (VLA-4) Antagonists;Integrin alpha4beta7 (LPAM-1) Antagonists	ITGB1	50.0	0.0
108	ZURNBNBFNSFMLM-UUWRZZSWSA-N	CN(C)CCC@HNc2ccc(cc2S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc3ncnc4CN(CCc34)C7CCN(Cc5cc(F)ccc5c6ccc(Cl)cc6)CC7	Apoptosis Inducers;Bcl-2 Inhibitors	BCL2	49.6	0.0
109	HCIUDAYJRVRACO-UHFFFAOYSA-N	CN5CC(CS(=O)(=O)N1CCN(C(=O)C1)c2cnc(cn2)OCC3CCN(CC3)C(=O)OC4(C)CC4)C5		GPR119	64.9	0.0
110	UBRKDAVQCKZSPO-UHFFFAOYSA-N	CCN(CC)CC1CCCCN1CC(=O)N4c2ncccc2NC(=O)c3ccccc34	CHRM2 antagonist;Muscarinic M2 Antagonists	CHRM2	83.3	0.0
111	YONLFQNRGZXBBF-UHFFFAOYSA-N	OC(=O)C(OC(=O)c1ccccc1)C(OC(=O)c2ccccc2)C(O)=O	Dopamine D3 Antagonists	DRD3	63.2	0.0
112	IIXWYSCJSQVBQM-LLVKDONJSA-N	C[C@H]3Oc1cc(cnc1N)C2=C(C#N)N(C)N=C2CN(C)C(=O)c4ccc(F)cc34	inhibitor of ALK	ALK,ROS1	57.2	0.0
113	UUQMNUMQCIQDMZ-UHFFFAOYSA-N	CNCCc1ccccn1	Histamine H3 Receptor Antagonists;Histamine H1 Receptor Agonists	HRH1,HRH3	67.0	0.0
114	ZCZQCKJQIGWLFR-UHFFFAOYSA-N	Nc2c1ccccc1nc3c2CCN3Cc4ccccc4	Urotensin II receptor inhibitor	UTS2R	68.5	0.0
115	GZOFTOHENYHNMS-UHFFFAOYSA-N	COC(=O)c2cc(CCc1cc(ccc1OC)OC)ccc2O	“Cytoskeleton inhibitors;Tubulin Polymerization Inhibitors”;Cytoskeleton inhibitors;Tubulin Polymerization Inhibitors	TUBA4A,TUBA3C,TUBB2A,TUBG1,TUBA1A,TUBA1B,TUBB3,TUBB4A,TUBB4B,TUBG2,TUBD1,TUBA8,TUBB1,TUBB6,TUBA1C,TUBA3E,TUBA3D,TUBB8,TUBB2B	64.6	0.0
116	NJXZWIIMWNEOGJ-WEWKHQNJSA-N	COc1ccc(c(c1)OC)S(=O)(=O)N4C(=O)C@(c3cc(Cl)ccc34)N5CC@HC[C@H]5C(=O)N(C)C	DNA-Directed RNA Polymerase Inhibitors	AVPR1B	64.9	0.0
117	FECQXVPRUCCUIL-UHFFFAOYSA-N	NC3=Nc2c1ccccc1ccc2S3	Intermediate Conductance K(Ca) 3.1 (IKCa1\| Gardos channel, SK41, IK1) Channel Activators;Small Conductance SK(Ca) Channel Activators	KCNN4	63.7	0.0
118	WWRAFPGUBABZSD-UHFFFAOYSA-N	Nc2ccc1OC(=O)C=Cc1c2I	NAD+ ADP-Ribosyltransferase (poly(ADP-ribose)polymerase\| PARP) Inhibitors	PARP1	56.3	0.0
119	QDMAKDIDFJTXEL-UHFFFAOYSA-N	CC1C(=NOC=1c2ccc(Cl)cc2)C4CCN(CCc3ccccc3)CC4	Dopamine D4 Antagonists;DRD4 antagonist;“Dopamine D4 Antagonists;DRD4 antagonist”	DRD4,CACNA1A,CACNA1C,CACNA1D,CACNA1E,CACNA1S,CACNB1,CACNB4,CACNG1	62.2	0.0
120	GMGMDWSPSKXMJH-OAQYLSRUSA-N	COc5ccc4N=C(NC(=O)C@Hc2ccc(cc2)S(=O)(=O)N3CCN(C)CC3)Sc4n5	Glucokinase Activators	GCK	43.7	0.0
121	KRSPPNURDWHDSQ-UHFFFAOYSA-N	NC3NC(=O)C2NC=C(C(CO)c1ccccc1)C=2N=3	Purine-Nucleoside Phosphorylase Inhibitors	PNP	61.2	0.0
122	RPELAWNEKQODNO-UHFFFAOYSA-N	COc1ccccc1NS(=O)(=O)C3Sc2ccc(Cl)cc2C=3C	CDK5/p25 Inhibitors	CDK5	61.5	0.0
123	HMJIYCCIJYRONP-UHFFFAOYSA-N	COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1C2=CC=CC3=NON=C23	Calcium Channel Blockers	CACNA1C,CACNA1D,CACNA1S,CACNA2D1,CACNB2,CACNA1H,CACNA2D2	73.5	0.0
124	MDZIRNPRVJEHHX-UHFFFAOYSA-N	OC(=O)c1cccc(c1)Nc2ccc(cc2)C(F)(F)F	AKR1C3 inhibitor	AKR1C3	58.1	0.0
125	LGEQQWMQCRIYKG-DOFZRALJSA-N	CCCCC/C=C/C=C=C/C=C/CCCC(=O)NCCO	Cannabinoid CB1 Agonists;TRPV1 (Vanilloid VR1 Receptor) Agonists;K(V)4.3 Channel Blocker	CNR1,CNR2,TRPV1,GPR55	62.4	0.0
126	PCFKMZRPZATASD-UHFFFAOYSA-N	CS(=O)(=O)N5CC1(CCN(CC1)C(=O)Nc2cnc(cn2)c3ccccc3)c4ccccc45	Neuropeptide Y5 (NPY Y5) Antagonists	NPY5R	42.9	3.8
127	HONKEGXLWUDTCF-YFKPBYRVSA-N	CC@(CCP(O)(O)=O)C(O)=O	mgluR4 Agonists;mgluR6 Agonists;mgluR7 Agonists;mgluR8 Agonists	GRM4,GRM6,GRM7,GRM8	52.0	0.0
128	XCOKOJKTXOLUTM-LLVKDONJSA-N	C[C@@H]1COCCN1c2nc(cc3c2N=CN3C)c4nncc5NC=Cc45	inhibitor of ataxia telangiectasia and Rad3 related (ATR kinase)	ATR	71.8	0.0
129	RCINICONZNJXQF-MZXODVADSA-N	CC(=O)O[C@H]6C(=O)[C@]2(C)C@@HC[C@H]1OC[C@@]1(OC(C)=O)[C@H]2C@H[C@]7(O)CC@HC(C)=C6C7(C)C	Microtubule stabilizer	TUBB1	69.6	0.0
130	MSJODEOZODDVGW-UHFFFAOYSA-N	N=C2Nc1ccc(Cl)cc1C3=NC(=NN23)C4=CC=CO4	Adenosine Receptor Antagonists	ADORA1,ADORA2A,ADORA2B,ADORA3	71.2	0.0
131	RNPWPESLLCUROD-UHFFFAOYSA-N	[O-][N+](=O)c1ccc(cc1)N2CCC(O)CC2	CDK Inhibitors	CCND2,CCND3	56.5	0.0
132	JKAHWGPTNVUTNB-IXPVHAAZSA-N	CN1CC@HC[C@H]2[C@H]1CC4c3c2cccc3NC=4Cl	Prolactin Secretion Inhibitors	PRL	60.5	0.0
133	PXNBOFBSFXZTES-UHFFFAOYSA-N	NC(=N)Nc1cc(Cl)cc(Cl)c1	5-HT3 Receptor agonist ligands	HTR3B,HTR3C,HTR3D,HTR3E	63.2	0.0
134	XOAHEZUFENTGII-UHFFFAOYSA-N	CCNC(=O)c3ccc(CN1N=C(C=C1C)c2ccc(C#N)cc2)cc3		AR	54.3	0.1
135	XHBVYDAKJHETMP-UHFFFAOYSA-N	C(CN1CCCCC1)Oc2ccc(cc2)C4C=NC3=C(C=NN3C=4)c5ccncc5	AMPK Inhibitor	PRKAA1	60.9	0.0
136	NZRBRJQYGLEINZ-UHFFFAOYSA-N	N#CC1C(=O)NC(=CC=1c2cc(cc(c2)OCc3ccccc3)OCc4ccccc4)c5cc(Cl)ccc5O	Survivin Dimerization Inhibitors	BIRC5	71.2	0.0
137	IUMRIDAXKLGCQO-UHFFFAOYSA-N	Nc1ncnc2c1N=CN2CC(=O)NCc3ccc(cc3)S(N)(=O)=O		CA2,CA9	64.0	0.0
138	MZHFJNUVTFIFDX-SJORKVTESA-N	CCCCC@HC(=O)N1CCC[C@H]1C(=O)Nc2cc(CC)ccn2	Peptide Deformylase (PDF) Inhibitors	PDF	70.7	0.0
139	KINMYBBFQRSVLL-UHFFFAOYSA-N	O=C4C=Cc2c(cc1OC=Cc1c2OCCCCOc3ccccc3)O4	K(V)1.3 Channel Blockers	KCNA1,KCNA2,KCNA3,KCNA4,KCNA5,KCNA6,KCNA7	65.2	0.0
140	PJVWKTKQMONHTI-UHFFFAOYSA-N	CC(=O)CC(c1ccccc1)C3C(=O)Oc2ccccc2C=3O	Vitamin K Epoxide Reductase (VKER, VKOR) Inhibitors	VKORC1	67.9	0.0
141	OVCDSSHSILBFBN-UHFFFAOYSA-N	CCN(CC)Cc1cc(ccc1O)Nc2ccnc3cc(Cl)ccc23	Histamine Methyltransferase Inhibitor;Antimalarial	HNMT	63.2	0.0
142	ALDJQYJOXDCKFF-BHDDXSALSA-N	CCOCC@@HNC(=O)[C@@H]1CNCC@@HC(=O)N(C2CC2)c3cc(OCC)c(CC)cn3	Renin Inhibitors	REN	65.0	0.0
143	PCILYMWQEGDZQY-UHFFFAOYSA-N	CSc3nc(N)nc(SCC(=O)NC2=Nc1ccccc1S2)c3C#N		RPS6KB1,RPS6KB2	62.9	0.0
144	HKVWLCPNTJYNBO-IVHGUIJPSA-N	CCOc1cccc(c1)[C@@]2(CCC@@HCC2)N3CCN(CC3)c4ccccc4	NPY1R antagonist;Neuropeptide Y1 (NPY Y1) Antagonists	NPY1R	73.5	0.0
145	XVOIIUGMYVACGS-UHFFFAOYSA-N	CCCc2c1OC(CCc1ccc2OCCCOc3cc(O)c(cc3CC)C(C)=O)C(O)=O	Leukotriene Antagonists;Leukotriene BLT (LTB4) Antagonists	LTB4R2	78.0	0.0
146	QLJDJSOFNVSHNG-VMPITWQZSA-N	ONC(=O)/C=C/c3ccc(CNCCC1=CNc2ccc(F)cc12)cc3	Histone Deacetylase (HDAC) Inhibitors	HDAC9,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	18.7	7.4
147	BLSNYSFLZAWBIV-SFHVURJKSA-N	OC4(CN3C=NC1=C(C=NN1c2ccc(F)cc2)C3=O)CCN(CC4)C(=O)CC@@HN5C=CC(F)=N5		USP7	66.6	0.0
148	ZSPJYUOSWBXBCK-ZDUSSCGKSA-N	COc1ccc(cc1S(=O)(=O)CCO)C3NC(NC(=O)C@@Hc2ccc(Cl)cc2)=NC=3C	PI4Kb inhibitor	PI4KB	90.5	0.0
149	MYKOWOGZBMOVBJ-UHFFFAOYSA-N	OC(=O)c1ccc4c2c1cccc2C(=O)N5c3ccccc3N=C45	calcium/calmodulin-dependent protein kinase inhibitor	CAMKK2,CAMKK1	57.8	0.0
150	WVVXBPKOIZGVNS-UHFFFAOYSA-N	CC(=O)NCCC2=C(Cc1ccccc1)Nc3ccccc23	Melatonin MT2 Antagonists	MTNR1B	66.0	0.0
151	IXMQNMIYTMPPQN-UHFFFAOYSA-N	CNC(=O)c4cc(Cc3nnc(Nc1ccc(Cl)cc1)c2ccccc23)ccn4	VEGFR-2 (FLK-1/KDR) Inhibitors;Inhibitors of Signal Transduction Pathways;Angiogenesis Inhibitors	KDR	58.3	0.0
152	XGAKLPIDELWBDY-LJQANCHMSA-N	C[C@@H]1CN(CCN1c2ccc(C#N)cn2)c4nnc(Cc3ccccc3)c5ccc(C#N)cc45	S1P lyase inhibitor	SGPL1	66.3	0.0
153	VQTHMGSYEABTGU-UHFFFAOYSA-N	Oc1ccccc1C3=Nc2ccccc2C(=O)N3CCc4ccccc4	Calcium-Sensing Receptor (CaSR) Antagonists;Parathyroid Hormone Secretion Stimulants	CASR	60.3	0.0
154	FZNCGRZWXLXZSZ-CIQUZCHMSA-N	OCC(CO)N[C@H]1CC@(CO)C@@H C@H[C@H]1O	alpha-Glucosidase Inhibitors;inhibits digestion and absorption of glucose from intestine	GAA,SI	51.8	0.0
155	VYCMAAOURFJIHD-PJNXIOHISA-N	CC(C)C[C@@H]4NC(=O)C@HC(C)C	Endothelin ETA Receptor Antagonists	EDNRA	68.1	0.0
156	VDDALHSBRYGZDW-UHFFFAOYSA-N	CN7C=C(C1C(=O)NC(=O)C=1c2nc(nc3ccccc23)N5CCNC4(CC4)C5)c6ccccc67	Protein Kinase C (PKC) Inhibitors	PRKCA,PRKCQ	63.6	0.0
157	HXWARSZQGAFXJM-MGPUTAFESA-N	CC(C)C@@(O)[C@@H]1CN(CCN1)c2nc(c(F)cc2Cl)C3=NNc4ncccc34	Protein kinase C theta inhibitor	PRKCQ	53.1	0.0
158	ZRPJJBLGKLVADE-UHFFFAOYSA-N	CN(C)CCC=C(c1ccccc1)c2ccccc2	Nav1.2 (Brain Type II) Sodium Channel Blockers	SCN2A	60.3	0.0
159	HSNUXANXVHLGQT-HXUWFJFHSA-O	CCCCCCCCCCCCCCOP(O)(=O)OC@HCN+(C)C	Carnitine O-Palmitoyltransferase 1 (CPT-1) Inhibitors	CPT1A,CPT1B	51.2	0.0
160	XEAQIWGXBXCYFX-BQYQJAHWSA-N	COC2CC(/C=C/c1ccccc1)OC(=O)C=2	“Sodium Channel Blockers;Calcium Channel Modulators;advanced lipoxidation endproduct inhibitors”;Sodium Channel Blockers;Calcium Channel Modulators;advanced lipoxidation endproduct inhibitors	CACNA1C,CACNA1D,CACNA1F,CACNA1S	65.4	0.0
161	CPJICALSLDLRJP-UHFFFAOYSA-N	CC1=NC(C)=C(S1)c3ccnc(Nc2cccc(Cl)c2)n3	CDK Inhibitors	CDK2,CCNE2	80.1	0.0
162	WDDPHFBMKLOVOX-AYQXTPAHSA-N	Nc1nc(Cl)nc2c1N=CN2[C@@H]3OC@H C@@H[C@@H]3F	DNA Polymerase Inhibitors;Ribonucleoside-Diphosphate Reductase Inhibitors	POLA1,RRM1	75.0	0.0
163	RTGHTZYVGKKHJP-UHFFFAOYSA-N	CC1N=C(SC=1C(=O)NCc2ccccn2)N4CCN(Cc3ccc(cc3)OC(F)(F)F)C4=O	SCD inhibitor	SCD	63.7	0.0
164	PSCXFXNEYIHJST-QPJJXVBHSA-N	OC(=O)C/C=C/c1ccccc1	Peptidyl-Glycine alpha-Amidating Monooxygenase (PAM) Inhibitors	PAM	63.9	0.0
165	FJZKZLNJNRQYPS-TZMCWYRMSA-N	COc2ccc(I)c3C[C@H]1OCCN(C)[C@@H]1Cc23	ADRA1A agonist	ADRA1A	64.6	0.0
166	IYIGLWQQAMROOF-HHHXNRCGSA-N	COc1ccccc1C@@HC(=O)N(CC4=CC=CO4)CC5=CC=CS5	OGT (O-linked N-acetylglucosamine (GlcNAc) transferase) inhibitor	OGT	63.8	0.0
167	AHJRHEGDXFFMBM-UHFFFAOYSA-N	CC(=O)C5C(=O)N(C1CCCC1)c4nc(Nc2ccc(cn2)N3CCNCC3)ncc4C=5C	CDK6 Inhibitors;CDK4 Inhibitors	CDK4,CDK6	67.0	0.0
168	DSEIKQVUTKGLGT-UHFFFAOYSA-N	COC(=O)CN5CN(c1ccccc1)C4(CCN(Cc3ccc2ccccc2c3)CC4)C5=O	OPRL1 agonist	OPRL1	66.2	0.0
169	NZLDBNPKNBCGEN-UHFFFAOYSA-N	C(Oc2cccc1ccccc12)c4ccc3ccccc3n4	“Lipoxygenase Inhibitors;Antiinflammatory Drugs”;Lipoxygenase Inhibitors;Antiinflammatory Drugs	ALOX5	69.1	0.0
170	ZXERDUOLZKYMJM-ZWECCWDJSA-N	CC[C@H]3C@@H[C@@H]1C@H[C@@]4(C)CCC@@HC[C@@H]34	activates FXR directly in the liver and increases FGF19 hormone levels via intestinal FXR activation;Farnesoid X Receptor (FXR) Agonists	NR1H4	80.7	0.0
171	INSBKYCYLCEBOD-UHFFFAOYSA-N	OC(=O)CC3c1ccccc1N4c2ccccc2C(=O)NC=34	Casein Kinase II (CK2) Inhibitors	CSNK2A1,CSNK2A2,CSNK2B	72.1	0.0
172	KDKUVYLMPJIGKA-UHFFFAOYSA-N	NC2=NC(Nc1ccc(cc1)S(N)(=O)=O)=NN2C(=O)c3c(F)cccc3F	Antimitotic Drugs;Apoptosis Inducers;Aurora Kinase Inhibitors;CDK1/Cyclin B Inhibitors;CDK2/Cyclin A Inhibitors;Inhibitors of Signal Transduction Pathways	CDK1,CDK2,AURKA,CCNA1	60.5	0.0
173	HCKUBNLZMKAEIN-GSVOUGTGSA-N	N[C@@H]1CCN(O)C1=O	NMDA Glycine B Receptor Partial Agonists	GRIN1	66.8	0.0
174	VFIZBHJTOHUOEK-UHFFFAOYSA-N	CCSC(N)=N	Nitric Oxide Synthase Inhibitors	NOS3	70.6	0.0
175	PVHUJELLJLJGLN-UHFFFAOYSA-N	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c2cccc(c2)N+=O	L-Type Calcium Channel Blockers	CACNA1C,CACNA1S	69.3	0.0
176	HZBABTUFXQLADL-UHFFFAOYSA-N	CCCCCCCOc1ccc(O)cc1	steroidogenic factor inhibitor	NR5A1	64.8	0.0
177	GOVANMMKAZSZDV-OAHLLOKOSA-N	CCC(=O)Nc1cccc(c1)C4=Cc3c(NC@Hc2ccccc2)ncnc3N4	EGFR (HER1;erbB1) Inhibitors	EGFR	69.9	0.0
178	WOUDPYBESPZALS-UHFFFAOYSA-N	O=C4CC2c1cnccc1NC=2c3ccccc3N4	Glycogen Synthase Kinase 3 (GSK-3) Inhibitors;CDK9/Cyclin T1 Inhibitors	CCNT1,CDK9,GSK3A	88.6	0.0
179	ATQMRMGXINTJHV-UHFFFAOYSA-N	CC1=NC(=NO1)c7ccc(c2ccc(cc2)C(=O)N6CCc5cc4OCC3(CCN(C)CC3)c4cc56)c(C)c7	HTR1B antagonist	HTR1B	60.8	0.0
180	RTHCYVBBDHJXIQ-UHFFFAOYSA-N	CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2	Sodium Channel Blockers;Serotonin Transporter (SERT) Inhibitors	SLC6A4	75.8	0.0
181	XDYLTMJUGCWWIL-RGEXLXHISA-N	CCN(CC)CCNC(=O)C3=C(C)NC(/C=C1(=O)Nc2ccc(cc\12)S(=O)(=O)N(C)C)=C3C	PYK2 inhibitor	PTK2B	79.1	0.0
182	WTLRWOHEKQGKDS-UHFFFAOYSA-N	NS(=O)(=O)c2c(Cl)ccc(NC(=O)Nc1cccc(Cl)c1Cl)c2O	Chemokine CXCR2 (IL-8 beta Receptor) Antagonists	CXCR2	76.3	0.0
183	JFOAJUGFHDCBJJ-UHFFFAOYSA-N	CCc1cccc(CC)c1NC(=O)C5=NN(C)C6c4nc(Nc2ccc(cc2OC(F)(F)F)C(=O)NC3CCN(C)CC3)ncc4CCC5=6	Ttk protein kinase inhibitor	TTK	65.9	0.0
184	RMUCZJUITONUFY-UHFFFAOYSA-N	NNCCc1ccccc1	MAO Inhibitors	MAOA	68.8	0.0
185	ZFCPCFWCBDYWAI-UHFFFAOYSA-N	OC(=O)CSC1=NSC(=N1)SCC(O)=O	Lck Kinase SH2 domain Inhibitors	LCK	68.0	0.0
186	CMSMOCZEIVJLDB-UHFFFAOYSA-N	O=P1(NCCCO1)N(CCCl)CCCl	DNA alkylating agent prodrug;Apoptosis Inducers;BCL2 Expression Inhibitors;LGALS1 Expression Inhibitors	LGALS1	79.5	0.0
187	RMHMFHUVIITRHF-UHFFFAOYSA-N	CN4CCN(CC(=O)N3c1ccccc1C(=O)Nc2cccnc23)CC4	Muscarinic M1 Antagonists	CHRM1	59.7	0.0
188	VHBBMEXIWWKUNY-MRVPVSSYSA-N	C[C@@H]2OCC1(CCN(C)CC1)O2	Cholinergics	CHRM1	66.8	0.0
189	PCNJGBMWAZRVEA-UHFFFAOYSA-N	CC(C)c1ccccc1OC(=O)NCCc3ccc2ccccc2c3	KIAA1363 inhibitor;NCEH1 inhibitor;Cytokine Secretion Inhibitor	NCEH1	61.9	0.0
190	BJMSUUATNLDQQZ-DGCLKSJQSA-N	CCCN1CCC[C@H]2[C@H]1COc3c(O)cccc23	Dopamine Autoreceptor Agonists	DRD2	71.2	0.0
191	MBGGBVCUIVRRBF-UHFFFAOYSA-N	O=C3C(CCS(=O)c1ccccc1)C(=O)N(c2ccccc2)N3c4ccccc4	URAT1 Inhibitors;OAT4 Inhibitors;Multidrug resistance-associated protein inhibitors	ABCC2,ABCC1,SLC22A1,SLC22A12	60.1	0.0
192	TZJUVVIWVWFLCD-UHFFFAOYSA-N	O=C2c1ccccc1S(=O)(=O)N2CCCCN3CCN(CC3)c4ncccn4	HTR1A agonist;5-HT1A Receptor Agonists;ADRA1B gene modulator	ADRA1B,HTR1A	63.1	0.0
193	HHBOWXZOLYQFNY-UHFFFAOYSA-N	CCCOc1ccc(Br)cc1C2C=C(NC=2c3ccncc3)c4ccc(Cl)cc4	GCGR antagonist;Glucagon Receptor (GCGR) Antagonists	GCGR	65.6	0.0
194	AAOYLOCWJSLLJU-UHFFFAOYSA-N	Oc1ccc(Br)cc1C(=O)C(=O)c2cc(Br)ccc2O	Carboxylesterase Inhibitors	CES1,CES2,CES3,CES1P1,CES5A	52.3	0.0
195	LEBVLXFERQHONN-UHFFFAOYSA-N	CCCCN1CCCCC1C(=O)Nc2c(C)cccc2C	“Sodium Channel Blocker; anaesthetic”;“““Sodium Channel Blocker; anaesthetic”“”	SCN2A,SCN2B,SCN1A,SCN3A,SCN1B,SCN7A,SCN8A,SCN3B	71.3	0.0
196	OBWGMKKHCLHVIE-UHFFFAOYSA-N	CN1CCN(CC1)C3=Nc2cc(F)ccc2Cc4ccccc34	Dopamine D2 Antagonists;5-HT2A Antagonists	DRD2,HTR2A	65.1	0.0
197	OKJDLRMQHZRYOZ-UHFFFAOYSA-N	NCCCN4C(=O)c1cc(ccc1C3C(=O)c2ccc(O)cc2C=34)N+=O	Dual Top1, TDP1 inhibitors	TOP1,TDP1	16.0	11.6
198	QFHKRFKDFPXDHF-UHFFFAOYSA-N	CC(C)c1cccc(C)c1CNC(=O)N3C(=O)c2cccc(C(O)=O)c2N3C	Triacylglycerol Lipase (Hormone-Sensitive Lipase) Inhibitors	LIPC,LIPE,LIPG,LIPF	53.6	0.0
199	AGBQKNBQESQNJD-SSDOTTSWSA-N	OC(=O)CCCC[C@@H]1CCSS1	Pyruvate Dehydrogenase Activators	DLAT,PDHA1,PDHA2,PDHB	61.0	0.0
200	VPHJABWIKCBGMC-UHFFFAOYSA-N	CCCCN1CCC(CC1)N(Cc2ccccc2)C(=O)Nc3ccc(Cl)c(Cl)c3		UBE2M,DCUN1D1,NEDD8	78.2	0.0
201	BGFHMYJZJZLMHW-UHFFFAOYSA-N	CC(C)N3C=Nc2c(NCCc1ccc(O)cc1)nc(nc23)C4=CSc5ccccc45	Stem cell expansion;Aryl hydrocarbon receptor antagonist	AHR	67.3	0.0
202	BOBBYBHJYYJHHQ-UHFFFAOYSA-N	CC(C)(C)c2nc1NC(=S)NC(=O)c1cc2c3ccc(Cl)cc3	TRPV1 (Vanilloid VR1 Receptor) Antagonists	TRPV1	72.9	0.0
203	DYLUUSLLRIQKOE-UHFFFAOYSA-N	CC(C)(O)CNc2nc(Nc1ccnc(c1)C(F)(F)F)nc(n2)c3cccc(n3)C(F)(F)F	IDH2 R140Q mutant inhibitor	IDH2	67.9	0.0
204	LWQQLNNNIPYSNX-UROSTWAQSA-N	CC@H[C@H]3CC[C@H]4(=C=C2(O)CC@HC\2=C)34C	Vitamin D analog	BGLAP,VDR	68.1	0.0
205	ZVQUCWXZCKWZBP-CQSZACIVSA-N	COc1cccc(c1)C@@HNCCCc2ccccc2Cl	Calcium-Sensing Receptor (CaSR) Agonists	CASR	65.8	0.0
206	HIZOPJQOPKRKFM-UHFFFAOYSA-N	OC(=O)c6ccc(CCCC4=C(CCNS(=O)(=O)Cc1cc(Cl)c(Cl)cc1)N(C(c2ccccc2)c3ccccc3)c5ccc(Cl)cc45)cc6	Cytosolic Phospholipase A2 (cPLA2) Inhibitors	PLA2G4A	48.3	0.3
207	ODQWQRRAPPTVAG-BOPFTXTBSA-N	CN(C)CC/C=C2/c1ccccc1COc3ccccc/23	Histamine H1 Receptor Antagonists;Histamine H2 Receptor Antagonists;5-HT Reuptake Inhibitors;Norepinephrine Reuptake Inhibitors	HRH1	62.9	0.0
208	IMYZQPCYWPFTAG-UHFFFAOYSA-N	CNC1(C)C2CCC(C2)C1(C)C	Nicotinic Receptor Antagonists	CHRNA2,CHRNA3,CHRNA5,CHRNB4,CHRNB3,CHRNA6,CHRNA1,CHRNB1,CHRND,CHRNE,CHRNG,CHRNA9,CHRNA10	80.5	0.0
209	OONFNUWBHFSNBT-HXUWFJFHSA-N	CCN5CCN(Cc1ccc(cc1)C4=Cc3c(NC@Hc2ccccc2)ncnc3N4)CC5	Angiogenesis Inhibitors;EGFR (HER1;erbB1) Inhibitors;HER2 (erbB2) Inhibitors;Inhibitors of Signal Transduction Pathways;VEGFR-2 (FLK-1/KDR) Inhibitors	EGFR,ERBB2	45.5	0.0
210	OFBIFZUFASYYRE-UHFFFAOYSA-N	CCOC(=O)C1N=CN3C=1CN(C)C(=O)c2cc(F)ccc23	GABA(A) BZ Site Receptor Antagonists	GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRB1,GABRB2,GABRB3,GABRD,GABRE,GABRG1,GABRG2,GABRG3,GABRP,GABRQ	64.7	0.0
211	ISWRGOKTTBVCFA-UHFFFAOYSA-N	CC1C=CC(=O)N(C=1)c2ccccc2	TNF alpha synthesis inhibitor;TGFb pathway inhibitor;antifibrotic	TNF	68.6	0.0
212	NMUMGBKBHOJAQD-UHFFFAOYSA-N	CN(C)c1ccc(cc1)C(=O)NCCCCCCCC(=O)NO	Histone Deacetylase (HDAC) Inhibitors	HDAC9,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	56.3	0.0
213	UKHMZCMKHPHFOT-UHFFFAOYSA-N	Nc1ncnc2c1N=CN2C3CCCO3	Adenylate Cyclase Inhibitors	ADCY5	59.9	0.0
214	DYXYXTDIFMDJIR-UHFFFAOYSA-N	CNC1OC(=NC=1C#N)c3cccc2ccccc23	ALOX15 gene inhibitor	ALOX15	58.7	0.0
215	CNJGWCQEGROXEE-UHFFFAOYSA-N	OC(=O)c1cc(Cl)cc(Cl)c1O	Aldo keto reductase 1C1 inhibitor	AKR1C1	72.3	0.0
216	BPJKUWXILSKTLE-AZPGRJICSA-N	CCOc1ccccc1N/N=C2(C)=NN(C\2=O)c3cc(O)cc(c3)c4ccc(cc4)N(C)C	BAX activator	BAX	37.9	0.3
217	FXUAIOOAOAVCGD-WCTZXXKLSA-N	O[C@@H]2CN1CCCC@@H[C@@H]1[C@@H]2O	alpha-Mannosidase Inhibitors	MAN2A2,MAN2C1,MAN2A1,MAN2B1,MAN2B2	64.5	0.0
218	GRHBODILPPXVKN-UHFFFAOYSA-N	CCCCOc1cccc(CCNCC(=O)N(C)C)c1	Nav1.3 (Brain Type III) Sodium Channel Blockers;Nav1.7 (PN1/hNE-Na) Sodium Channel Blockers;Nav1.8 (SNS/PN3) Sodium Channel Blockers	SCN3A,SCN9A,SCN10A	71.1	0.0
219	CAOTVXGYTWCKQE-UHFFFAOYSA-N	O=C(NCc1ccncc1)C24CC3CC(C2)CC(C3)(C4)c5ccc(Cl)cc5	Sphingosine Kinase 2 (SphK2) Inhibitors;Angiogenesis Inhibitors	SPHK2	73.6	0.0
220	COCYGNDCWFKTMF-UHFFFAOYSA-N	Oc2ccc1C(=O)C=C(Oc1c2O)c3ccccc3	TRKB Activators	NTRK2	61.6	0.0
221	ADEBPBSSDYVVLD-UHFFFAOYSA-N	COc4cc3CC(CC2CCN(Cc1ccccc1)CC2)C(=O)c3cc4OC	Acetylcholinesterase Inhibitors	ACHE	49.8	0.0
222	RLFKILXOLJVUNF-UHFFFAOYSA-N	COCc2c(ncc3Nc1ccc(cc1c23)OCc4ccccc4)C(=O)OC(C)C	GABA(A) BZ Site Receptor Partial Agonists	GABRA1,GABRA2,GABRA3,GABRA5,GABRB3,GABRG2	13.6	16.1
223	PBJUNGYSMWLZLJ-UHFFFAOYSA-N	CN(C)CCCN2C(=O)c1cc(Cl)ccc1NC2=S	NOX2 inhibitors	CYBB	77.5	0.0
224	MQQNFDZXWVTQEH-UHFFFAOYSA-N	NC(=N)Nc1ccc(cc1)C(=O)Oc3ccc2cc(ccc2c3)C(N)=N	Tryptase Inhibitors	C1S,F11,F12,KLK1,PLG,PROC,TPSAB1,KLK8,KLK5,KLK14,TPSB2,KLK2,KLK3,KLK6,KLK10,KLK4,KLK11,KLK13,KLK12,KLK15,KLK9	66.7	0.0
225	ADPBTBPPIIKLEH-UHFFFAOYSA-N	COc1cc(O)c(C(O)=O)c(c1)c2cc(O)c(O)cc2C	Neutral Sphingomyelinase (N-SMase) Inhibitors;HIV Integrase Inhibitors	SMPD2	71.8	0.0
226	QJJXYPPXXYFBGM-LFZNUXCKSA-N	CO[C@H]2CC@@HC/C(/C)=C/C@@HC(=O)CC@H C@@H C@H()=C[C@@H]4CCC@@H C@@HOC	Calcineurin inhibitor;FKBP12 gene modulator	FKBP1A,PPP3CA,PPP3CB,PPP3CC,PPP3R1,PPP3R2	73.0	0.0
227	CQGQVNKFCSRASR-UHFFFAOYSA-N	NS(=O)(=O)Oc1ccc(Cl)cc1	Carbonic Anhydrase Type II Inhibitors;Carbonic Anhydrase Type I Inhibitors	CA1	71.7	0.0
228	LXBIFEVIBLOUGU-DPYQTVNSSA-N	OC[C@H]1NCC@H C@@H[C@H]1O	an oral pharmacologic chaperone, stabilizes specific mutant forms of ÃŽÂ±-galactosidase, increasing enzyme trafficking to lysosomes;Pharmacological Chaperones	GLA	71.9	0.0
229	UGYXPZQILZRKJJ-UHFFFAOYSA-N	CC1NC=NC=1CCN	HRH4 agonist	HRH4	67.3	0.0
230	JDVVGAQPNNXQDW-TVNFTVLESA-N	O[C@H]1CCN2CC@H C@@H C@H[C@@H]12	Alpha glucosidase inhibitor	GAA,GANC,MOGS	75.2	0.0
231	TXGKRVFSSHPBAJ-JKSUJKDBSA-N	NC(=O)c2cnc(N[C@@H]1CCCC[C@@H]1N)nc2Nc3cccc(c3)N4N=CC=N4		SYK	57.9	0.0
232	KKISLZKMBSCLSS-UHFFFAOYSA-N	CN2CCc1cc(ccc1C2)Nc5ncc(C3CC3)c(NCCCNC(=O)C4CCC4)n5		ULK1	72.8	0.0
233	LBVZWEWTNUDWNS-YRNVUSSQSA-N	COc3ccc(CNC(=O)/C=C/c2ccc1NC=C(CCN(C)C)c1c2)cc3	HTR1D agonist	HTR1D	58.8	0.0
234	BQMSKLCEWBSPPY-IKVTXIKFSA-N	CC@H[C@H]3CC[C@H]4[C@@H]2C@HC=C1CC@@HCC[C@]1(C)[C@H]2CC[C@]34C	GPR183 activator;GPR183 Agonist;GPR183 agonist	GPR183	72.9	0.0
235	HKGJEZIGDHFJFL-UHFFFAOYSA-N	CC(Nc1nc(nc2ccccc12)N3CCCC3)c4ccccc4	Importin beta inhibitor	KPNB1	60.7	0.0
236	NWBJAUFHPXRBKI-QMMMGPOBSA-N	CC(=N)NCCSCC@(N)C(O)=O	Inducible Nitric Oxide Synthase (NOS-2) Inhibitors;Inositol Monophosphatase Inhibitors;Nitric Oxide Synthase Inhibitors;Signal Transduction Modulators	IMPA1,NOS2	63.3	0.0
237	HLXSCTYHLQHQDJ-UHFFFAOYSA-N	COc1ccc(cc1)C(=O)CC3(O)C(=O)Nc2c(Cl)ccc(Cl)c23	EWS-FLI1 Inhibitors	EWSR1,FLI1	64.5	0.0
238	FLKSZJUIPRZEET-UHFFFAOYSA-N	CC(C)c3c(NCC2CCC1(CCC1)CC2)nc(C#N)nc3OC4CCN(C)CC4	Cathepsin S Inhibitors	CTSS	63.3	0.0
239	SDTRYHWIXVHTLM-GFCCVEGCSA-N	N[C@@H]1CCN(C1)c3nc(N)nc4c2ccccc2CCCc34	HRH4 antagonist;Histamine H4 Receptor Antagonists	HRH4	80.5	0.0
240	GDQXJQSQYMMKRA-UHFFFAOYSA-N	CC(C)(C)N4N=C(Cc1cccc2ccccc12)c3c(N)ncnc34	Extracellular-Regulated Kinase (ERK) Inhibitors;Calmodulin-Dependent Protein Kinase II (CaMK-II) Inhibitors;“Extracellular-Regulated Kinase (ERK) Inhibitors;Calmodulin-Dependent Protein Kinase II (CaMK-II) Inhibitors”	CAMK2A,CAMK2B,FYN,MAPK13,CAMK2G	66.7	0.0
241	SHZKQBHERIJWAO-AATRIKPKSA-N	OC(=O)/C=C/c2ccc(CN1C=CN=C1)cc2	Thromboxane Synthase Inhibitors	TBXAS1	81.1	0.0
242	OMHZFEWYVFWVLI-UHFFFAOYSA-N	O=C2C(=Cc1cccnc1)C(=O)c3ccccc23	Ubiquitin Protein Ligase E3 Inhibitors	RNF2,BMI1,RING1	70.4	0.0
243	ZFOPNBKVZKKGAZ-UHFFFAOYSA-N	Fc1ccccc1N4C=Nc3cnc2ccc(cc2c34)c5ccncc5		RET	25.8	0.0
244	HLCHESOMJVGDSJ-LOYHVIPDSA-N	O=C(NC@HC(=O)N3CCC(CN2C=NC=N2)(CC3)C4CCCCC4)[C@H]6Cc5ccccc5CN6	Melanocortin MC4 Receptor Agonists	MC3R,MC4R,MC5R	64.7	0.0
245	LXFHSCDLMBZYKY-UHFFFAOYSA-N	CN1CCN(CC1)C3=Nc2cc(ccc2N4C=CC=C34)C(F)(F)F	5-HT1B Agonists	HTR1B	56.9	0.0
246	KTTVZVHKLPCAFP-SFTDATJTSA-N	CCOC(=O)C@HNC(=O)C2(CCCC2)NC(=O)C@@HC(C)C	Angiotensin-I Converting Enzyme (ACE) Inhibitors;Neprilysin (Enkephalinase, Neutral Endopeptidase, NEP) Inhibitors	ACE,MME	54.0	0.0
247	PFDUBQQHEHJNQX-UHFFFAOYSA-N	CN(C)C1CCN(CC1)c2ccc(N)cc2	CDK Inhibitors	CCND2,CCND3	71.2	0.0
248	IENZFHBNCRQMNP-UHFFFAOYSA-N	N#Cc4cc(CN1CCC(CC1)Nc2ncnc3SC(Cl)=Cc23)ccc4F	5-HT2B Antagonists	HTR2B	63.9	0.0
249	JOEYVYNGBCYTGH-UHFFFAOYSA-N	CN1C(=O)NC(=O)C3=C1N=C2N(CCCCO)C(=CN23)c4ccccc4	EphB4 Inhibitors	EPHB4	69.4	0.0
250	GDZMTYCCFDKAOL-UHFFFAOYSA-N	CC(C)(C)OC(=O)NCCc1ccc(cc1)NC(=O)c2ccccc2c3ccc(cc3)C(F)(F)F	ApoB Secretion Inhibitors	APOB	56.9	0.0
251	NTPLIHVIDFWRGV-UHFFFAOYSA-N	CN1CCC(O)(CC1)C2=CN(C(=N2)c3cccc(c3)C(F)(F)F)c5ccnc(NC4CCCC4)n5	p38alpha MAPK Inhibitors	MAPK14	60.5	0.0
252	QHKYPYXTTXKZST-UHFFFAOYSA-N	Oc1ccc(cc1)C2NC(=C(N=2)c3ccc(F)cc3)c4ccncc4	p38 alpha/beta inhibitor	MAPK14,MAPK11	60.0	0.0
253	AEZZPAQOEUQNBB-UHFFFAOYSA-N	CC1CC(=O)NN=C1c2ccc(cc2)N3C=CN=C3	Phosphodiesterase III Inhibitors	PDE3A,PDE3B	56.3	0.0
254	RPGDCRNUJYFGLT-UHFFFAOYSA-N	CC(CN)C1=CNc2ccc(O)cc12		HTR1F	34.1	1.6
255	CFBUZOUXXHZCFB-UHFFFAOYSA-N	COc1ccc(cc1OC2CCCC2)C3(C#N)CCC(CC3)C(O)=O	Phosphodiesterase IV Inhibitors	PDE4C	52.3	0.0
256	JIMHYXZZCWVCMI-RIYZIHGNSA-N	OC(=O)c3ccc(/C=C1/SC(=S)N(C/1=O)c2cccc(c2)C(F)(F)F)cc3	CFTR Channel Inhibitors	CFTR	63.2	0.0
257	HPNSFSBZBAHARI-RUDMXATFSA-N	COc2c(C)c1COC(=O)c1c(O)c2C/C=C()/CCC(O)=O	Inosine 5’-Monophosphate Dehydrogenase (IMPDH) Inhibitors;Immunosuppressant;IMPDH inhibitor;antiviral	IMPDH1,IMPDH2	96.5	0.0
258	IYVIAGDMQOYYQC-OUKQBFOZSA-N	ONC(=O)/C=C/c2ccc(CNCCCc1ccccc1)cc2	Histone Deacetylase (HDAC) Inhibitors	HDAC9,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	19.5	12.3
259	GUDJFFQZIISQJB-UHFFFAOYSA-N	CS(=O)(=O)c1ccc(cc1)NC(=O)C3=CC(C#N)=C(Sc2c(Cl)cncc2Cl)S3		USP7	71.2	0.0
260	PBBRWFOVCUAONR-UHFFFAOYSA-N	CC(C)(C)N3N=C(c1ccc(Cl)cc1)c2c(N)ncnc23	Src Kinase Inhibitors	FYN,HCK,SRC	64.5	0.0
261	QITKCQWRUKVTKJ-YIXHJXPBSA-N	NC(=N)N/N=C/c1ccc(Cl)c(Cl)c1	Neuropeptide FF Receptor 2 (NPFF2) Agonists	NPFFR2	79.2	0.0
262	WGUCZWYLSKPURM-UHFFFAOYSA-N	CNc1nc(ncc1C=O)SC	CDK Inhibitors	CCND2,CCND3	62.4	0.0
263	GVKXFVCXBFGBCD-BDHYPIEDSA-N	COC(=O)[C@@H]4C@@H[C@@]3(Oc2cc(cc(OC)c2[C@]3(O)[C@@H]4O)O[C@H]5OC@H C@@HCO)c6ccc(cc6)OC	EIF4A gene modulator	EIF4A1,EIF4A2,EIF4A3	62.6	0.0
264	HEMJJKBWTPKOJG-UHFFFAOYSA-N	Cc1ccc(C)c(c1)OCCCC(C)(C)C(O)=O	PPARalpha Agonists	PPARA	83.3	0.0
265	WAPBQFRODQBNJI-UHFFFAOYSA-N	COc3ccc2nc(nc(NN1C(=O)C=C(C)C1=O)c2c3)C4=CC=CS4	AP-1 Inhibitors;Cytokine Production Inhibitors;NF-kappaB (NFKB) Activation Inhibitors	JUN	67.0	0.0
266	GMTAOJMPNXLKJI-UHFFFAOYSA-N	N#Cc1ccnc(c1)NC4C=C(C2CCN(CC2)C3COC3)N(N=4)C5CCCC5	DLK Inhibitor	MAP3K12	82.9	0.0
267	DOUYETYNHWVLEO-UHFFFAOYSA-N	CC(C)CN3C=Nc2c(N)nc1ccccc1c23	TLR7 Receptor Agonists;Interferon Inducers	NQO2,TLR7	78.8	0.0
268	JJKOTMDDZAJTGQ-DQSJHHFOSA-N	CC/C(=C(ccc(I)cc1)/c2ccc(cc2)OCCN3CCCC3)/c4ccccc4	Selective Estrogen Receptor Modulators (SERM)	ESR1,ESR2	60.2	0.0
269	ILOIOIGZFHGSMS-UHFFFAOYSA-N	O=C(CCCCCCc1ccccc1)C2=NC=C(O2)c3ccccn3	Fatty Acid Amide Hydrolase (FAAH) Inhibitors	CES1,FAAH	79.1	0.0
270	ZEGAKOAYQRABCU-UHFFFAOYSA-N	CN1CCN(CC1)c2nc(cc(n2)C(F)(F)F)C3C(=O)NC(=O)C=3C4=CNc5ccccc45	Protein Kinase C (PKC) Inhibitors;IL-2 Production Inhibitors	IL2	66.4	0.0
271	QKKIWEILHCXECO-UHFFFAOYSA-N	CN6CCN(Cc1ccc(cc1)c5cnc4NC=C(c3ccc2NC=Cc2c3)c4c5)CC6	MAP3K11 gene inhibitor	MAP3K11	71.6	0.0
272	NHJSWORVNIOXIT-UHFFFAOYSA-N	COc1cc(cc(c1)c3cc2cnc(N)nc2nc3NC(=O)NC(C)(C)C)OC	Tyrosine Kinase Inhibitors;Inhibitors of Signal Transduction Pathways;Basic Fibroblast Growth Factor (bFGF;FGF2) Inhibitors;Angiogenesis Inhibitors	FGF2,FGFR3P1	69.7	0.0
273	KLSIFOJPWJBRFH-GWNOIRNCSA-N	CONC(=O)[C@H]4C@@H[C@@]2(O)c1c(cc(cc1O[C@@]2(c3ccc(cc3)OC)[C@@H]4c5ccccc5)OC)OC	EIF4A1 gene inhibitor	EIF4A1	48.0	0.0
274	RPJVKSSMOOHWAB-LBPRGKRZSA-N	N#C[C@@H]1CCCN1C(=O)CNCCNc2ccc(Cl)cn2	Dipeptidyl Peptidase IV (CD26;DPP-IV;DP-IV) Inhibitors	DPP4	66.0	0.0
275	RXIUEIPPLAFSDF-CYBMUJFWSA-N	CCC@@HC3=CC=C(C)O3	Apoptosis Inducers;Chemokine CXCR1 (IL-8 alpha Receptor) Antagonists;Chemokine CXCR2 (IL-8 beta Receptor) Antagonists;Angiogenesis Inhibitors	CXCR1,CXCR2	67.4	0.0
276	PRRZDZJYSJLDBS-UHFFFAOYSA-N	OC(=O)C(=O)CBr	HK2 inhibitor	HK2	49.7	0.0
277	CFHPNABTZSOBQJ-UHFFFAOYSA-N	Cc1cccc(c1)NC(=N)NC(N)=N	5-HT3 receptor agonist	HTR3B,HTR3C,HTR3D,HTR3E	63.3	0.0
278	WVYADZUPLLSGPU-UHFFFAOYSA-N	OC(=O)c1ccccc1OC(=O)c2ccccc2O	inhibition of p300-induced Tau acetylation;Non-Steroidal Antiinflammatory Drugs;NF-kappaB (NFKB) Activation Inhibitors	PTGS1,PTGS2	63.9	0.0
279	XBVOXAWRUIZEMG-WKILWMFISA-N	Nc3ncc(C#Cc1ccc(Cl)cc1)c(N[C@@H]2CCC@@HCC2)n3	Nerve Growth Factor (NGF) Enhancers;Tenogenic;“Nerve Growth Factor (NGF) Enhancers;Tenogenic”	NGF,CDK8	56.5	0.0
280	LVRLSYPNFFBYCZ-VGWMRTNUSA-N	OC(=O)[C@@H]2CCC[C@@H]3SCCC@HC(=O)N23	Angiotensin-I Converting Enzyme (ACE) Inhibitors;Neprilysin (Enkephalinase, Neutral Endopeptidase, NEP) Inhibitors	ACE,MME	64.2	0.0
281	ODZBBRURCPAEIQ-PIXDULNESA-N	OC[C@H]1OC@HN2C=C(/C=C/Br)C(=O)NC2=O	“Heat Shock Protein 27 (hsp27) Inhibitors;Reverse Transcriptase Inhibitors”;Heat Shock Protein 27 (hsp27) Inhibitors;Reverse Transcriptase Inhibitors	HSPB1	58.7	0.0
282	RYTJBLLBTMPMAN-UHFFFAOYSA-N	COCCOc6ccc(Nc5ncc(Cl)c(Nc1ccc(c2CCN(C)C(=O)c12)N3CCC(CC3)N4CCN(C)CC4)n5)c(c6)OC	Focal Adhesion Kinase (FAK) Inhibitors	PTK2	57.5	0.0
283	VDPYORASPBMPQL-LBPRGKRZSA-N	CC(C)OCCCNCC(=O)N1CCC[C@H]1C#N	Dipeptidyl Peptidase IV (CD26;DPP-IV;DP-IV) Inhibitors	DPP4	52.1	0.0
284	VRBKIVRKKCLPHA-UHFFFAOYSA-N	CCC3=NN(CCCN1CCN(CC1)c2cccc(Cl)c2)C(=O)N3CCOc4ccccc4	5-HT2A Antagonists;5-HT Reuptake Inhibitors;ADRA1B gene modulator	ADRA1B,HTR2A	52.3	0.0
285	COQPVKMATNFNLG-UHFFFAOYSA-N	COc1ccc(cc1)N4C=NC2=C(Sc3nccc(c23)N(C)C)C4=O	mgluR1 Antagonists	GRM1	64.3	0.0
286	FJHBVJOVLFPMQE-QFIPXVFZSA-N	CCc4c1cc(O)ccc1nc5C3=CC2=C(COC(=O)[C@]2(O)CC)C(=O)N3Cc45	Apoptosis Inducers;DNA Topoisomerase I Inhibitors	TOP1	27.2	4.6
287	SETVRSKZJJWOPA-FLDGXQSCSA-N	C/C(/C=C/[C@@]1(C)C@HCCC(=O)[C@@H]1C)=C2c(O)c(Cl)c(C)c(C=O)c2O	“AP-1 Inhibitors;Electron Transport Chain Inhibitors”;AP-1 Inhibitors;Electron Transport Chain Inhibitors	JUN,UQCRC1	10.7	14.4
288	YACHGFWEQXFSBS-GKUACYEYSA-N	CC/C(/C=C/C1OC(=O)C=CC1C)=C/C(C)C=C()=C(C)C(=O)C(C)C(O)C(C)C/C(/C)=C/C(O)=O	XPO1 (CRM1) inhibitor	XPO1	58.1	0.0
289	VHBBMEXIWWKUNY-QMMMGPOBSA-N	C[C@H]2OCC1(CCN(C)CC1)O2	CHRM1 agonist	CHRM1	79.3	0.0
290	GRXCLNMCJWKTAT-UHFFFAOYSA-N	COc5cccc(CC(=O)N2Cc1ccc(cc1C2)S(=O)(=O)NC3C=NN(N=3)C4CCC4)c5	MOGAT 3 inhibitor	MOGAT3	56.0	0.0
291	FMTVWAGUJRUAKE-UHFFFAOYSA-N	CC(C)Oc1ccc(cc1)C2=CNC=C2CN(C)CCN	Type I PRMT inhibitor	PRMT1,PRMT6,PRMT8	68.4	0.0
292	DCSUBABJRXZOMT-IRLDBZIGSA-N	CO[C@H]2CN(CCCOc1ccc(F)cc1)CC[C@H]2NC(=O)c3cc(Cl)c(N)cc3OC	alpha-Adrenoceptor Antagonists	ADRA1B	60.7	0.0
293	OSFZBGUNRGOXKG-UHFFFAOYSA-N	CC1=CC(=O)Nc2ccc(cc12)NC(=O)c3cccnc3N4CCOCC4	BET inhibitor BD1 selective	BRD4	68.8	0.0
294	RXRVCJFGSOVYLG-LLVKDONJSA-N	C[C@@H]3CN(c1cccnc1F)C(=O)C4=CC(COc2ccc(Cl)cn2)=NN34	selective mGlu3 NAM	GRM3	62.7	0.0
295	PJSOHQYOAVQLMP-UHFFFAOYSA-N	CC1C=C(ON=1)c2cc(cnc2N)c3cc(ccc3C)S(=O)(=O)NCC(C)(C)O	Phosphatidylinositol 3-Kinase gamma (PI3Kgamma) Inhibitors	PIK3CG	73.4	0.0
296	GJJFMKBJSRMPLA-HIFRSBDPSA-N	CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c2ccccc2	5-HT Reuptake Inhibitors;Norepinephrine Reuptake Inhibitors	SLC6A2,SLC6A4	71.9	0.0
297	FXVFHUCFWMFLSG-UHFFFAOYSA-N	O=C(Nc3cc2CCN(CCc1ccccn1)c2cc3)c4ccccc4c5ccc(cc5)C(F)(F)F	ApoB Secretion Inhibitors	APOB	84.6	0.0
298	VMZMNAABQBOLAK-DBILLSOUSA-N	NCCCC[C@@H]7NC(=O)C@@HNC(=O)C@@Hc8ccccc8	Somatostatin SRIF1B (sst5) inhibitor	SSTR3,SSTR5	74.1	0.0
299	QTNUWEKKZHSUQO-UHFFFAOYSA-N	[O-][N+](=O)c1cccc(c1)c3nc(cc2cccnc23)c4ccc(cc4)C(O)=O	Phosphodiesterase IV Inhibitors	PDE4C	71.9	0.0
300	MRUSUGVVWGNKFE-MRXNPFEDSA-N	CCCCCCCCc1cccc(c1)NC(=O)C@HCOP(O)(O)=O	Lysophospholipid edg1 (S1P1) Receptor Antagonists;Lysophospholipid edg3 (S1P3) Receptor Antagonists;Lysophospholipid edg6 (S1P4) Receptor Agonists;Lysophospholipid edg8 (S1P5) Receptor Partial Agonists	S1PR1,S1PR3,S1PR4,S1PR5	79.1	0.0
301	LAYAEBGGDTWXAZ-RUZDIDTESA-N	CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)C@@HC(=O)NC5=Nc4ccc(nc4S5)c6ccncc6		GCK	66.6	0.0
302	OQQVFCKUDYMWGV-UHFFFAOYSA-N	OCC1=CC=C(O1)C3=NN(Cc2ccccc2)c4ccccc34	Apoptosis Inhibitors;Hypoxia Inducible Factor 1-alpha (HIF-1alpha) Inhibitors;Guanylate Cyclase Activators;Angiogenesis Inhibitors;“Apoptosis Inhibitors;Hypoxia Inducible Factor 1-alpha (HIF-1alpha) Inhibitors;Guanylate Cyclase Activators;Angiogenesis Inhibitors”	GUCY1B2,GUCY1A2,GUCY1A1,GUCY1B1,STAT2	52.6	0.0
303	OIGHTPDWPMLMGT-UHFFFAOYSA-N	C1CCC2=C(C1)c3cccc4CNCCN2c34	5-HT2C Agonists;HTR2C agonist	HTR2C	75.2	0.0
304	YBPIBGNBHHGLEB-UHFFFAOYSA-N	Nc1ccc(cn1)C(=O)Nc2cccc(c2)c5nc(c4Oc3ncccc3c4n5)N6CCOCC6	PIKFYVE gene inhibitor;Apoptosis-independent	PIKFYVE	85.4	0.0
305	WZXHSWVDAYOFPE-UHFFFAOYSA-N	COc2cc(Br)c1OC(=Cc1c2)C3CCNCC3	MAO-A Inhibitors	MAOA	64.7	0.0
306	RSWGJHLUYNHPMX-ONCXSQPRSA-N	CC(C)C3CC[C@H]1C(=CC[C@H]2C@@(CCC[C@]12C)C(O)=O)C=3	HSD11B1 expression inhibitor;Antibacterial;Antiinflammatory	HSD11B1,HSD11B2	73.5	0.0
307	YUCMWAUBTFDJIZ-CTYIDZIISA-N	CCN4C=Nc3c(Nc1cccc(Cl)c1)nc(N[C@@H]2CCC@@HCC2)nc34	Tyrosine Kinase Inhibitors;Inhibitors of Signal Transduction Pathways;Protein Kinase C (PKC) Inhibitors	CDK1	40.4	0.6
308	YGXIELIREXEJQN-UHFFFAOYSA-N	O=C1N=C(CN1c2ccc(Cl)cc2)N3CCCCC3	GABA(A) BZ Site Receptor Partial Agonists	GABRA1,GABRA2,GABRA4,GABRA5,GABRA3,GABRA6,GABRG1,GABRG2,GABRG3	65.9	0.0
309	GPLUUMAKBFSDIE-KRWDZBQOSA-N	NC(=O)c3ccc(CNC(=O)NC[C@H]2CN(Cc1ccc(Cl)c(Cl)c1)CCO2)cc3	Chemokine CCR3 Antagonists	CXCR3	62.3	0.0
310	OFGZKSUTEKHHAS-UHFFFAOYSA-N	CCOc4cc(CN1CCC(CC1)NC3=Nc2cc(ccc2O3)S(N)(=O)=O)cc(OCC)c4N	Somatostatin SRIF1B (sst5) Antagonists	SSTR5	59.6	0.0
311	IOVGROKTTNBUGK-SJCJKPOMSA-N	CC@H C@Hc2ccc(O)cc2	ADRB3 agonist	ADRB3	59.6	0.0
312	YBSDQTBCNYWBMX-ONEGZZNKSA-N	Fc3ccc2C(/C=C/c1cccnc1)=CNc2c3	Tryptophan 2,3 dioxygenase inhibitor	TDO2	62.4	0.0
313	ITPRBCDKYPSWNW-UHFFFAOYSA-N	COc4ccc(Cc1cccc(c1)C3C(=O)Nc2cc(Cl)ccc2C=3O)cc4	NMDA Glycine B Receptor Antagonists	GRIN1	68.7	0.0
314	BCFGMOOMADDAQU-UHFFFAOYSA-N	CS(=O)(=O)CCNCC1=CC=C(O1)c5cc4c(Nc3ccc(OCc2cccc(F)c2)c(Cl)c3)ncnc4cc5	EGFR (HER1;erbB1) Inhibitors;HER2 (erbB2) Inhibitors;Inhibitors of Signal Transduction Pathways	EGFR,ERBB2	66.9	0.0
315	UHUQDQUVZJEUKR-UHFFFAOYSA-N	O=C(Nc2cc1ccccc1cn2)c3ccccc3NCc4ccncc4	“Angiogenesis Inhibitors;VEGFR Inhibitors”;Angiogenesis Inhibitors;VEGFR Inhibitors	MUSK	58.5	0.0
316	BFXLAXBXCXOWNH-UHFFFAOYSA-N	[O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc2ccc(Cl)cc2C(=O)Nc3ccc(Cl)cc3	Phosphopantetheine Adenylyltransferase (PPAT) Inhibitors	COASY	23.7	8.6
317	VFFZWMWTUSXDCB-ZDUSSCGKSA-N	N#C[C@@H]1CCCN1C(=O)CNCCNc2ccc(C#N)cn2	Dipeptidyl Peptidase IV (CD26;DPP-IV;DP-IV) Inhibitors	DPP4	52.1	0.0
318	OQDFCNGDQIJPTK-GFCCVEGCSA-N	CC(C)CC@HNc1nc(nc2N=C(N)Sc12)SCc3ccccc3Cl	CX3CR1 inhibitors	CX3CR1	57.1	0.0
319	HOFGTYCLOKDAES-UHFFFAOYSA-N	CC1=C(C=NN1C2=NC(=CS2)c3cccc(c3)C(F)(F)F)C(=O)NCCCO	LFA-1/ICAM-1 Interaction Inhibitors	ICAM1	61.3	0.0
320	BIIVYFLTOXDAOV-YVEFUNNKSA-N	CN1CCC@@Hc2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl	CDK9 inhibitor	CDK9,CCNB2	47.1	0.0
321	PEOAVEOEVIQCMT-XWDGXJISSA-N	CCC@H[C@H]3C(=O)NC@HC(=O)NC@HC(C)(C)O	Elongation factor 1 alpha 1 inhibitor	EEF1A1	49.3	0.0
322	SJBWUBBLOZYBMP-UHFFFAOYSA-N	Cc2cccc(C#Cc1cccc(c1)C(F)(F)F)n2	GRM5 antagonist	GRM5	76.7	0.0
323	WFLMIJKKTIOYSO-UHFFFAOYSA-N	C=CCc1c(nc(nc1C(F)(F)F)c2ccccc2)N(C)c3ccc(cc3)C(O)=O		NR4A2	63.7	0.0
324	JZWUKILTKYJLCN-XEGCMXMBSA-N	NC@@HC(O)=O	Tryptophan Hydroxylase 1 (TPH1) Inhibitors;Tryptophan Hydroxylase 2 (TPH2) Inhibitors	TPH1,TPH2	72.8	0.0
325	CDJNNOJINJAXPV-UHFFFAOYSA-N	CC1=CC(=NN1Cc2ccnc(c2)N3CCN(CC3)C4CC4)C5=NC(=NO5)c6ccc(cc6)OC(F)(F)F	HIF-1 inhibitor;HIF target gene expression suppressor	HIF1A	48.0	0.2
326	VMJSEWCRPGCNOF-UHFFFAOYSA-N	O=C1CCON1CC#CCN2CCCC2	Muscarinic M1 Agonists;Muscarinic M2 Agonists;Muscarinic M3 Agonists	CHRM5	65.1	0.0
327	KQKPFRSPSRPDEB-UHFFFAOYSA-N	CNS(=O)(=O)Cc2ccc1NC=C(CCN(C)C)c1c2	5-HT1B Agonists;5-HT1D Agonists	HTR1B,HTR1D,HTR1F	63.3	0.0
328	XIQVNETUBQGFHX-UHFFFAOYSA-N	CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2	Muscarinic Antagonists	CHRM1,CHRM2,CHRM3	66.6	0.0
329	NDPBMCKQJOZAQX-UHFFFAOYSA-N	COc1ccc(cc1OC)S(=O)(=O)NC2=NC(=CS2)c3cccc(c3)N+=O	Kynurenine 3-Monooxygenase Inhibitors	KMO	64.6	0.0
330	NTXBDULODNTCKP-UHFFFAOYSA-N	COc1ccc(cc1)NC2=NC(=CS2)C(=O)N4CCc3ccccc3C4	TRPC6 Antagonists;TRPC3 Antagonists	TRPC3,TRPC6	69.6	0.0
331	FFGNNGLKJOEDAC-UHFFFAOYSA-N	NCCCCCN3C(=O)C(CC1=CNc2ccccc12)N(C3=O)S(=O)(=O)c5ccc(Oc4ccc(N)cc4)c(C#N)c5	Somatostatin SRIF1A (sst2) Agonists	SSTR2	65.5	0.0
332	QZUKGDYPSXQBSQ-VXKWHMMOSA-N	COc1cc(ncc1C#N)C@@HCN4CCN(CC@Hc3ccc2C(=O)OCc2c3C)CC4	KCNJ1 gene inhibitor;KCNJ1 inhibitor	KCNJ1	82.7	0.0
333	LWJOLPZGUNUJFV-UHFFFAOYSA-N	COCCCN4C(NC(=O)C1=CC=NO1)=Nc3cc(CNc2ccccc2)ccc34	ITK (EMT) Kinase Inhibitors	ITK	69.9	0.0
334	YBTRRYYNHWVJLG-UHFFFAOYSA-N	CCN(CC)C(=O)CCC4(c1ccc(Cl)cc1)c2c(cccc2C3=NC=CN34)OC	NPSR1 antagonist;Neuropeptide S Receptor 1 (NPSR1) Antagonists	NPSR1	66.3	0.0
335	WAZOFYYWAQHTQZ-UHFFFAOYSA-N	C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)C3CCCC3	Tissue transglutaminase inhibitor	TGM2	72.8	0.0
336	DZACSLYTXLZAAF-UHFFFAOYSA-N	Cc4c(CN1CCC(CC1)Nc2ncnc3SC(CC(F)(F)F)=Cc23)ccc5NC(C#N)=Cc45	Menin inhibitor	MEN1	62.9	0.0
337	CRXJBISLCDTJDM-UHFFFAOYSA-N	O=C(C1CCCCC1)N2CCN(CC2)S(=O)(=O)c3cccc(c3)C(F)(F)F	Pyruvate Kinase Isozyme M2 (PKM2) Activators	PKM	64.0	0.0
338	AFZWZVLPIMHLSE-UHFFFAOYSA-N	CC1C=C(C)N(C=1)S(=O)(=O)c2c(C)cc(C)cc2C	Guanine Nucleotide Exchange Factors (GEFs) Inhibitors	RAPGEF4	61.5	0.0
339	RFNNDNGXWCBNGK-VLJOUNFMSA-N	CCOC(=O)[C@H]1O[C@@H]1C(=O)NC@@HC(=O)N2CCC[C@H]2C(=O)O	Cathepsin B Inhibitors	CTSB	60.0	0.0
340	XFILPEOLDIKJHX-QYZOEREBSA-N	CNC(=O)C@HNC(=O)C@H C@HC(=O)NO	Angiogenesis Inhibitors;Matrix Metalloproteinase Inhibitors;“Angiogenesis Inhibitors;Matrix Metalloproteinase Inhibitors”	FCER2,MMP14,MMP16,MMP11,FCER1A,MS4A2,MMP15,MMP17,MMP19,MMP23A,MMP20,MS4A7,MMP27,MMP28,MMP21	61.0	0.0
341	WROHEWWOCPRMIA-UHFFFAOYSA-N	CNC(=O)c1ccc(nc1)Oc3ccc2CCN(CCc2c3)C4CCC4	Histamine H3 Receptor Inverse Agonists;Histamine H3 Receptor Antagonists	HRH3	57.6	0.0
342	SYTBZMRGLBWNTM-SNVBAGLBSA-N	CC@@Hc2ccc(c1ccccc1)c(F)c2	gamma-Secretase Inhibitors;NF-kappaB (NFKB) Modulators;Antiamyloidogenic Agents	PTGS1,PTGS2,APP	71.0	0.0
343	JABSKGQQWUDVRU-UHFFFAOYSA-O	CCN(c1ccccc1)c2cc(NC)n+c(C)n2	HCN [I(h)] Blockers	HCN2,HCN4,HCN3,HCN1	57.0	0.0
344	FTVWIRXFELQLPI-ZDUSSCGKSA-N	Oc1ccc(cc1)[C@@H]3CC(=O)c2c(O)cc(O)cc2O3	Apoptosis Inducers;Cytochrome P450 CYP3A4 Inhibitors;Antioxidants;Cell Adhesion Inhibitors	CYP3A4	66.4	0.0
345	IRXNZDLBTXVBDW-STEQJIOHSA-N	NC1CC1c2ccc(cc2)OCCC@HC(=O)NCc4ccccc4	Lysine-Dependent Demethylase 1A (LSD1) Inhibitors	KDM1A	71.7	0.0
346	HJPRDDKCXVCFOH-UHFFFAOYSA-N	CCCCN2C(=O)C1=C(N=CN1CC(C)=O)N(CCCC)C2=O	Phosphodiesterase IV Inhibitors	ENPP4	65.7	0.0
347	CTDQKZGWJQNLIZ-UHFFFAOYSA-N	O=S(=O)(NCCC1=CNc2ccccc12)c3ccccc3	15-Lipoxygenase Inhibitors	ALOX15,ALOX15B	49.8	0.0
348	MFKZGAAAKCDLHM-UHFFFAOYSA-N	CCOc1cnccc1C4NC(=O)C3C(CC)=NN(C2CCCC2)C=3N=4	Phosphodiesterase PDE11A Inhibitors;Phosphodiesterase V (PDE5A) Inhibitors	PDE5A,PDE11A	63.7	0.0
349	KRMDCWKBEZIMAB-UHFFFAOYSA-N	CN(C)CCC=C2c1ccccc1CCc3ccccc23	5-HT Reuptake Inhibitors;Nav1.4 (SkM1) Sodium Channel Blockers;Norepinephrine Reuptake Inhibitors	SCN4A	54.5	0.0
350	AZKVWQKMDGGDSV-BCMRRPTOSA-N	COC(=O)C1=COC@@H[C@@H]2C(CO)=CC[C@H]12	UCP2 inhibitor;Apoptosis Inhibitors;Non-Steroidal Antiinflammatory Drugs;Free Radical Scavengers	UCP2	73.5	0.0
351	JYLNHIJYZROVQX-NKNVEYFZSA-N	COC(=O)C[C@@H]2C/C=C/C(=O)OC@@H C@H C@@H/C(/C)=C/C=C/C(/C)=C/C3=COC(C)=N3	tubulin antagonist	TUBB	49.3	0.0
352	KAKPGJJRYRYSTP-UHFFFAOYSA-N	COc1cc(cc(c1)N2CCN(CC2)C(=O)Nc4nc3cc(F)ccc3nc4OC)OC	phosphorylated-p68 RNA helicase inhibitor	DDX5	23.6	6.0
353	WALDOGJQTYJBFG-AATRIKPKSA-N	Cc1c(ccc2NC=Cc12)Nc3c(C#N)cncc3/C=C/c5cccc(CN4CCOCC4)n5	PKC theta inhibitor	PRKCQ	54.7	0.0
354	JGDCRWYOMWSTFC-AZGSIFHYSA-N	C[C@]12CCC@HC[C@H]1CC[C@@H]3[C@@H]2C@HC(=O)[C@]4(C)C@HC5C=CC(=O)OC=5	Arenobufagin, SMUT	PSMB1,PSMB2,PSMB5,ATP1B4	23.4	6.7
355	HIVBATDUVFEJFZ-UHFFFAOYSA-N	CN(C)CCC2(Cc1ccccc1C(=O)O2)c3ccc(Cl)cc3	UTS2R agonist	UTS2R,UTS2	70.5	0.0
356	NGBKFLTYGSREKK-PMACEKPBSA-N	CC(C)C@HC(=O)NC@HCc2ccccc2	Calpain Inhibitors	CAPN1	67.8	0.0
357	DDOQBQRIEWHWBT-VKHMYHEASA-N	NC@@HC(O)=O	mgluR4 Agonists;mgluR8 Agonists	GRM4,GRM8	75.3	0.0
358	HPTMTYKYKUKYCQ-UHFFFAOYSA-N	Cc1ccc(cc1NS(C)(=O)=O)Nc2cc(ncn2)c3ccccc3O	CDK1/2 inhibitor	CCNA1	7.4	18.6
359	XRYJULCDUUATMC-CYBMUJFWSA-N	CC@@Hc4ccccc4	EGFR (HER1;erbB1) Inhibitors;HER2 (erbB2) Inhibitors;Inhibitors of Signal Transduction Pathways	EGFR,ERBB2	62.6	0.0
360	NLKQTNGJKCBXMU-MDZDMXLPSA-N	ONC(=O)/C=C/c3ccc(CNCCc2cnc1ccccc1c2)cc3	Histone Deacetylase (HDAC) Inhibitors	HDAC9,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	4.2	21.4
361	SPHRJZBOFYIKMC-UHFFFAOYSA-N	C#CCOC(=O)C1CN(C)CCC=1	CHRM2 agonist;CHRM3 agonist;CHRM4 agonist;CHRM5 agonist	CHRM2,CHRM3,CHRM4,CHRM5	52.6	0.0
362	OAGYIOQZUSMRQV-UHFFFAOYSA-N	CC(=O)NC1=NC(=C(S1)c2ccncc2)c3cccc(C)c3	Inhibitors of Signal Transduction Pathways;Adenosine A3 Antagonists;p38 MAPK Inhibitors;TNF-alpha Production Inhibitors	ADORA3,MAPK13	67.7	0.0
363	HNXCBYBLDPXLMN-UHFFFAOYSA-N	COCCN3C(=Nc2c(Br)c(Cc1cccnc1SC)cc(OC)c23)c4ccc(cc4)C(C)C	Calcium-Sensing Receptor (CaSR) Antagonists;Parathyroid Hormone Secretion Stimulants	CASR	77.3	0.0
364	MNHDKMDLOJSCGN-UHFFFAOYSA-N	COc1ccccc1N4CCN(CCCCNC(=O)c3ccc2ccccc2c3)CC4	Dopamine D3 Agonists	DRD3	65.7	0.0
365	QXQAFIAKTXDYFI-KRWDZBQOSA-N	N#CCNC(=O)C@HNC(=O)OCc2ccccc2	Cathepsin S Inhibitors;Cathepsin L Inhibitors;Cathepsin K Inhibitors	CTSK,CTSL,CTSS	66.3	0.0
366	BYTNEISLBIENSA-MDZDMXLPSA-N	CC(C)C1ON=C(C=1COc3ccc(/C=C/c2cccc(c2)C(O)=O)c(Cl)c3)c4c(Cl)cccc4Cl	Farnesoid X Receptor (FXR) Agonists	NR1H4	81.5	0.0
367	ZIWFCOIGUNPHPM-HKUYNNGSSA-N	COc1ccc(cc1CN[C@H]2CCCN[C@H]2c3ccccc3)OC(F)(F)F	Neurokinin 1 receptor antagonist;Tachykinin NK1 Antagonists	CYP2D6	79.9	0.0
368	CXOCENPNQSXLGZ-UHFFFAOYSA-N	COC(=O)C1SC=CC=1NC(=O)CC2=CC=CS2	SAPK1a (JNK2) Inhibitors;SAPK1b (JNK3) Inhibitors;SAPK1c (JNK1) Inhibitors	MAPK8,MAPK9,MAPK10	65.2	0.0
369	LHBBUGLYVFZUTH-GXVHRJHYSA-N	CC(C)c2cc(CNCC@@H[C@@H]1CC@HCCCCCCCCC(=O)N(C)C@@HC(=O)N1)ccc2	beta-Secretase 1 (BACE1) Inhibitors	BACE1	70.5	0.0
370	XLIFGFJGRRUPNT-CCEZHUSRSA-N	COc4cccc(/C=C/C2=Nc1ccccc1C(=O)N2c3ccccc3)c4O	TRPV3 Inhibitors	TRPV3	63.1	0.0
371	ZGSTVUAZFACDLH-GOSISDBHSA-N	COc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)C@HC(=O)NO	Leukocyte Elastase Inhibitors	ELANE	70.6	0.0
372	JTLXCMOFVBXEKD-FOWTUZBSSA-N	C/C(=C(/CCO)1CCCO1)/N(C=O)Cc2cnc(C)nc2N	Hepcidin antagonist	SLC40A1	66.1	0.0
373	DMIDPTCQPIJYFE-UHFFFAOYSA-N	O=C(CNC(=O)Nc2ccc1cnccc1c2)N3CCCC3	protein arginine methyltransferase 3 inhibitor;PRMT3 inhibitor	PRMT3	61.1	0.0
374	PXRDIWAVNLQFBI-UHFFFAOYSA-N	N#Cc2cnc1cnc(cc1c2Nc4ccc(Cc3ccccc3)cc4)NCCN5CCOCC5	Tpl-2/Cot (MAP3K8) Kinase Inhibitors	MAP3K8	58.6	0.0
375	GNOZQRKYZJSIPZ-UHFFFAOYSA-N	CN(C(=O)c2cc1ccccc1cc2C(=O)C(c3cccc4ccccc34)P(O)(O)=O)C5CCN(CC5)C(=O)c6ccccc6	Dual mast cell chymase, Cathepsin G inhibitor	CMA1,CTSG	66.3	0.0
376	SKBXAZQJXDJNFI-RMKNXTFCSA-N	COc3ccc2NC=C(CCNCc1ccc(/C=C/C(=O)NO)cc1)c2c3	Histone Deacetylase (HDAC) Inhibitors	HDAC9,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	11.9	12.0
377	QOWRADOKRZQCAQ-UHFFFAOYSA-N	NS(=O)(=O)c2ccc(CCNC(=S)Nc1ccccc1)cc2	Carbonic anhydrase inhibitor	CA9	56.5	0.0
378	QUVNZVHUMJPPGC-KRWDZBQOSA-N	Cc1cc(F)c(cc1F)c2ccc(nn2)O[C@H]3CN4CCC3CC4		CHRNA7	52.8	0.0
379	BIMZLRFONYSTPT-UHFFFAOYSA-N	OC(=O)CNC(=O)C(O)=O	Prolyl 4-Hydroxylase Inhibitors	P4HB,P4HA2,P4HA3,P4HA1	51.6	0.0
380	HKBSINOBYAPKIH-RWUOKQAASA-N	N#C[C@@H]1CCCN1C(=O)CNC3C2CC4CC(C2)CC3C4	Dipeptidyl Peptidase IV (CD26;DPP-IV;DP-IV) Inhibitors	DPP4	65.5	0.0
381	HSTZMXCBWJGKHG-CUYWLFDKSA-N	OC[C@H]3OC@@H C@H C@@H[C@@H]3O	VCAM1 Expression Inhibitors;ICAM1 Expression Inhibitors;Xanthine Oxidase Inhibitors	XDH	72.1	0.0
382	UIFFUZWRFRDZJC-SBOOETFBSA-N	CCCCCC[C@H]2C(=O)OC@H C@HC(=O)OC@@H[C@@H]2OC(=O)CC(C)C	Electron transport chain inhibitor;Cytochrome c reductase;Electron Transport Chain Inhibitors	UQCRC1	29.9	7.2
383	DFBIRQPKNDILPW-KTGKZQHOSA-N	CC(C)[C@]17O[C@H]1[C@@H]2O[C@]26[C@]3(O[C@H]3CC5C4COC(=O)C=4CC[C@@]56C)[C@@H]7O	ERCC3 (TFIIH subunit)	ERCC3	35.4	4.6
384	SDABUVHLPSIZEG-NBMRYCAZSA-N	CN4C(=O)[C@@]35CC@(C#N)C@HN3C(=O)[C@]4(C)SS5	induces concomitant H3K9me3 downregulation	SUV39H1	30.7	7.1
385	KQNMJCHKXJCRRS-UHFFFAOYSA-N	CN(C)c4ncc(CN1CCC(CC1)c2cc(O)nc(n2)N3CCOCC3)cn4	“P2Y13 (GPR86; GPR94) Receptor Agonists”	P2RY13	61.6	0.0
386	DFQKZFFVISYVDA-YFBXQHAESA-N	CC(C)C@HC(=O)NC@@HC(=O)NC@@HC(=O)COC(=O)c2c(Cl)cccc2Cl	Caspase 1 (IL-1beta Converting Enzyme) Inhibitors	CASP1	73.7	0.0
387	IUNFWMWQNWQIFS-UHFFFAOYSA-N	NC(=N)Nc1ccc(cc1)C(F)(F)F	5-HT3 receptor agonist	HTR3B,HTR3C,HTR3D,HTR3E	60.0	0.0
388	AGZMQTIIZFXACL-UHFFFAOYSA-N	NS(=O)(=O)c1ccc(cc1)NS(=O)(=O)c2ccc(cc2)N+=O	Carbonic anhydrase inhibitor	CA1	70.7	0.0
389	HCYAFALTSJYZDH-UHFFFAOYSA-N	CNCCCN3c1ccccc1CCc2ccccc23	Sodium Channel Blockers;Norepinephrine Transporter (NET) Inhibitors	SLC6A2	67.9	0.0
390	TUOZJWZCVIRDKO-UHFFFAOYSA-N	COc3cc2nc(nc(NCCN1CCOCC1)c2cc3OC)c4ccc(cc4)N5CCN(C)CC5	TLR9 Receptor Antagonists;TLR7 Receptor Antagonists;TLR8 Receptor Antagonists	TLR7,TLR8,TLR9	49.3	0.0
391	BXNMTOQRYBFHNZ-UHFFFAOYSA-N	CCOCC3=Nc2c(N)nc1ccccc1c2N3CC(C)(C)O	Interferon Inducers;TLR7 Receptor Agonists;TLR8 Receptor Agonists;TNF-alpha Production Inducers	TLR7,TLR8	66.6	0.0
392	KTEIFNKAUNYNJU-LBPRGKRZSA-N	CC@Hc4c(Cl)ccc(F)c4Cl	NUDT1 gene inhibitor;ALK gene inhibitor,ROS1 gene inhibitor, MET gene inhibitor, NUDT1 gene inhibitor	NUDT1	46.6	0.0
393	CCAWRGNYALGPQH-UHFFFAOYSA-N	O=C(Nc1cccc(c1)C(F)(F)F)Nc2cc(ccc2C3C=CSC=3)S(=O)(=O)NC4CC4	Isocitrate Dehydrogenase (NADP+) (IDPm, IDH2) (Arg140Gln Mutant) Inhibitors	IDH2	73.1	0.0
394	VJXQOGGTCICSAP-GASCZTMLSA-N	COc1ccc(nc1NS(=O)(=O)c3ccc(C2=CC=C(C)O2)c(F)c3)N4CC@@HNC@@HC4	GHS Receptor Agonists	GHSR	72.0	0.0
395	VDDZMXQAZJMGPK-UHFFFAOYSA-N	CCOC(=O)c1cnc(nc1NC)SC	CDK Inhibitors	CCND2,CCND3	76.3	0.0
396	MNJVRJDLRVPLFE-UHFFFAOYSA-N	Cc1ccc(cn1)c2ncc(Cl)cc2c3ccc(cc3)S(C)(=O)=O	Cyclooxygenase-2 Inhibitors;Non-Steroidal Antiinflammatory Drugs	PTGS2	75.3	0.0
397	LYPFVIYNUQCDPM-HIFRSBDPSA-N	CCCCC@HC(=O)N1CCC[C@H]1C(=O)Nc2ccc(F)c[n+]2[O-]	Peptide Deformylase (PDF) Inhibitors	PDF	73.5	0.0
398	MOFIOVCNCFPDJY-LBPRGKRZSA-N	COc1ccccc1CNC(=O)C2=CC(=NN2C3=CSC(CNC(=O)C@HN)=C3)C(F)(F)F	Coactivator Associated Arginine Methyltransferase 1 (CARM1 PRMT4) Inhibitors	CARM1	64.6	0.0
399	LFQDNHWZDQTITF-UHFFFAOYSA-N	OB1OCc2cc(F)ccc12	Leucyl-tRNA Synthetase Inhibitors	LARS2	70.3	0.0
400	KBFUQFVFYYBHBT-UHFFFAOYSA-N	Clc1ccccc1C(c2ccccc2)(c3ccccc3)N4C=CC=N4	Intermediate Conductance K(Ca) 3.1 (IKCa1;Gardos channel, SK41, IK1) Channel Blockers	KCNN4	72.9	0.0
401	QSENMPAGYMUVDE-UHFFFAOYSA-N	COc1cc3c(cc1OCCCN2CCOCC2)ncc(C#N)c3Nc5ccc(SC4=NC=CN4C)c(Cl)c5	“Dual Specificity Mitogen-Activated Protein Kinase Kinase 1 (MAP2K1; MEK1) Inhibitors”	MAP2K1	77.5	0.0
402	CLPFFLWZZBQMAO-CQSZACIVSA-N	N#Cc1ccc(cc1)[C@H]2CCCC3=CN=CN23	Cytochrome P450 11B2 (Aldosterone Synthase) Inhibitors	CYP11B2	58.4	0.0
403	KVLLHLWBPNCVNR-SKCUWOTOSA-N	CN3N=C1CCN(C[C@@]1(Cc2ccccc2)C3=O)C(=O)C@@HNC(=O)C(C)(C)N	GHS Receptor Agonists;Growth Hormone Secretagogues;Growth hormone secretagogue receptor (ghrelin) agonist	GH1,GHSR	50.4	0.0
404	FBPXLHRHDPRVOH-UHFFFAOYSA-N	Cc3ccc(NC(=O)C2Sc1ccccc1C=2Cl)c(c3)C(=O)Nc4ccc(F)cc4	Coagulation Factor Xa Inhibitors;Inhibitors of Blood Coagulation Pathways	F10	54.6	0.0
405	CBSRETZPFOBWNG-UCORVYFPSA-N	N[C@H]1CC@HC(O)=O	Covalent inhibitor of GABA aminotransferase	ABAT	58.0	0.0
406	YWEGXZZAORIRQR-UHFFFAOYSA-N	COc3ccc2nc1NN=C(C)c1c(NCCOCCO)c2c3	NUDT1 inhibitor;Ras/Rac transformation blocker	NUDT1	57.7	0.0
407	AQCULNMHTOBDQM-UHFFFAOYSA-N	CS(=O)(=O)CC1=NOC(=N1)C2=CC=C(S2)C(=O)C(F)(F)F	Histone Deacetylase 6 (HDAC6) Inhibitors;Histone Deacetylase 4 (HDAC4) Inhibitors	HDAC4,HDAC6	68.3	0.0
408	JSAGVMATNVPFMK-OKZBNKHCSA-N	CCC@H C@Hc2ccc(Cl)cc2	MMP-7 (Matrilysin) Inhibitors	MMP7	61.2	0.0
409	SJDDOCKBXFJEJB-MOKWFATOSA-N	CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)C@@HC(C)(C)C	Caspase 1 (IL-1beta Converting Enzyme) Inhibitors	CASP1	61.5	0.0
410	DSLPMJSGSBLWRE-UHFFFAOYSA-N	NS(=O)(=O)Oc1ccc2c(c1)OC(=O)C3CCCCCC2=3	Carbonic Anhydrase Type II Inhibitors;Steryl Sulfatase Inhibitors	STS,CA2,CA12	67.5	0.0
411	JZSPAHAWDCQCEX-UHFFFAOYSA-N	NC(=N)NCCc1cccc(Cl)c1	5-HT3 receptor agonist	HTR3B,HTR3C,HTR3D,HTR3E	63.2	0.0
412	VJQALSOBHVEJQM-QAQDUYKDSA-N	COCCO[C@@H]1CCC@HNC2=CC(=O)N(C)c3ccc(cc23)C4=CN=CS4	CD38 gene inhibitor;CD38 inhibitor	CD38	65.8	0.0
413	JHLHNYVMZCADTC-LOSJGSFVSA-N	CN(C(=O)C(c1ccccc1)c2ccccc2)C@Hc4ccccc4	kappa-Opioid Agonists	OPRK1	71.3	0.0
414	SGYJGGKDGBXCNY-ZDIDWYTNSA-N	CC4(C)NC(=O)C@HNC(=O)[C@H]2CCCN2C(=O)C@HNC4=O	Reported to be a general HDAC inhibitor	HDAC1,HDAC2,HDAC3,HDAC4,HDAC6,HDAC5	19.1	9.9
415	OFEZSBMBBKLLBJ-BAJZRUMYSA-N	Nc1ncnc2c1N=CN2[C@@H]3OC@HC[C@H]3O	PAPOLA gene inhibitor	POLA1,POLB,POLG,PAPOLA,POLA2	66.3	0.0
416	QQNHTINEHANVJY-NSHDSACASA-N	N#C[C@@H]1CCCN1C(=O)CNC2CCCC2	Dipeptidyl Peptidase IX (DPP9\| DPRP2) Inhibitors	DPP9	81.8	0.0
417	VAKCXGDNXZOYKE-UHFFFAOYSA-N	COc1ccc(cc1)C2CC(=NN2C(=O)C4=Nc3ccccc3S4)c5ccc(Cl)cc5	TOP2A catalytic inhibitor	TOP2A	63.8	0.0
418	LLVPDBRSUHNJQQ-UHFFFAOYSA-N	COC(=O)c1cccc(c1)NC(=O)NC2CCN(C2)c4ccnc(Nc3ccc(F)cc3)n4	BPTF gene inhibitor	BPTF	65.4	0.0
419	GERJIEKMNDGSCS-DQEYMECFSA-N	OC(=O)c6ccc(CN1C[C@@H]2C[C@H]1CN2Cc3ccc(cc3)Oc4ccc(cc4)C5=NC=CO5)cc6	inhibition of leukotriene A4 hydrolase	LTA4H	60.2	0.0
420	GFCFHPBOVAMCFA-VMDCBLMVSA-O	CC(C)C@HC(=O)NC@@HC(=O)NC@@HC(=O)NC@@HC(=O)NC@@HC(N)=O	CBX6 inhibitor	CBX6	60.5	0.0
421	PMPKMTDYPOAEEH-UHFFFAOYSA-N	CN(C)C(=O)Nc4ccc(CN1CCC(CC1)C(O)(c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(F)(F)F)cc4	EHMT2 inhibitor	EHMT2	61.9	0.0
422	RUZYUOTYCVRMRZ-UHFFFAOYSA-N	COc2cc1nc(nc(N)c1cc2OC)N3CCN(CC3)C(=O)C5COc4ccccc4O5	alpha1-Adrenoceptor Antagonists;Apoptosis Inducers	ADRA1D,ADRA1B,ADRA1A	72.0	0.0
423	XNEWILNREVDHDJ-UHFFFAOYSA-N	COCCN3C(=Nc2c(c(Cc1cccnc1S(C)(=O)=O)cc(OC)c23)C(F)(F)F)c4ccc(cc4)C(C)C	Calcium-Sensing Receptor (CaSR) Antagonists;Parathyroid Hormone Secretion Stimulants	CASR	53.7	0.0
424	WVLHHLRVNDMIAR-IBGZPJMESA-N	NCCCCN(CC2Nc1ccccc1N=2)[C@H]3CCCc4cccnc34	CXCR4 antagonist, HIV attachment inhibitor	CXCR4	68.6	0.0
425	UMQOTZCXVAMZNY-UHFFFAOYSA-N	CN2C(=O)C(C(=O)NCC(O)=O)=C(O)c1ccccc12	Hypoxia-Inducible Factor Prolyl Hydroxylase Inhibitors;Prolyl 4-Hydroxylase Inhibitors;“Hypoxia-Inducible Factor Prolyl Hydroxylase Inhibitors;Prolyl 4-Hydroxylase Inhibitors”	P4HB,P4HA2,P4HA3,P4HA1	71.2	0.0
426	FFWUPFYTTMMSTH-UHFFFAOYSA-N	Oc1nccc2c(cccc12)OC(=O)c3ccccc3	Poly(ADP-ribose)polymerase-2 (PARP-2) Inhibitors	PARP2	61.6	0.0
427	GNRIZKKCNOBBMO-UHFFFAOYSA-N	COc3c(O)cc2Oc1cc(O)c(CC=C(C)C)c(O)c1C(=O)c2c3CC=C(C)C	Fatty Acid Synthase Inhibitors;Acidic Sphingomyelinase (A-SMase) Inhibitors;Antioxidants	FASN,SMPD1	61.2	0.0
428	BGQKEJPDGZHKNI-KFWWJZLASA-N	O=CN(O)CC@@HC(=O)N2CC@HC[C@H]2C(=O)Nc3cccnn3	Peptide Deformylase (PDF) Inhibitors	PDF	72.0	0.0
429	DBISXWCOHGUFSF-UHFFFAOYSA-N	c4ccc(NC3=NC2C1=CNN=C1CCCC=2S3)nc4	MGLUR4 positive allosteric modulator	GRM4	63.3	0.0
430	UXCGGTCHSALBPY-UGSOOPFHSA-N	C[C@H]4[C@H]3c1ccccc1Cc2ccccc2N3CN4C	ADRA2B antagonist	ADRA2B	66.5	0.0
431	GXUZUPUMLJASRP-AWEZNQCLSA-N	OC(=O)C[C@@H]1COC2(C1)CCN(CC2)c3ccc(cn3)C5Nc4cc(ccc4N=5)C(F)(F)F		DGAT1	59.1	0.0
432	RQKXQCSEZPQBNZ-QSBCOWLBSA-N	C/C(=N(=O)[C@@H]1C(=O)NC[C@H]1c2ccccc2)/c3cccc(Br)c3	PAR2 Agonists;F2RL1 agonist	F2RL1	66.5	0.0
433	OWBFCJROIKNMGD-BQYQJAHWSA-N	COc2cc(OC)c(/C=C/S(=O)(=O)Cc1ccc(OC)c(c1)NCC(O)=O)c(c2)OC	Antagonist of Raf-Ras interaction	BRAF,RAF1,ZHX2	23.5	8.3
434	PLHJCIYEEKOWNM-HHHXNRCGSA-N	CN1C=NC=C1C@@(c2ccc(Cl)cc2)c3ccc4c(c3)C(=CC(=O)N4C)c5cccc(Cl)c5	Inhibitors of Signal Transduction Pathways;Farnesyltransferase (geranylgeranyl pyrophosphate synthase) Inhibitors	FNTA,FNTB	50.4	0.2
435	VCPMZDWBEWTGNW-UHFFFAOYSA-N	O=C(CC(c1ccccc1)c2ccccc2)N3CCN(CC3)C(c4ccccc4)c5ccccc5	N-Type Calcium Channel (Ca(v) 2.2) Blockers	CACNA1A,CACNA1B,CACNA1C,CACNA1S	68.1	0.0
436	ZPGVLDQXMSGLHG-UHFFFAOYSA-N	Nc1ccc(cc1)N2CCCC(CO)C2	CDK Inhibitors	CCND2,CCND3	61.2	0.0
437	INRRBCBUMMJGOS-UHFFFAOYSA-N	CC(C)(c2cc(Br)c(OCC(O)CN1CCOCC1)c(Br)c2)c4cc(Br)c(OCC(O)CN3CCOCC3)c(Br)c4	beta-Amyloid (Abeta) Aggregation Inhibitors	APP	50.4	0.0
438	IFWNPAWLKUVJGK-UHFFFAOYSA-N	O=C(NC1C=C(ON=1)C2CC2)N4C=Cc3cc(ccc34)Oc5ncnc6CNCc56	VEGFR-2 (FLK-1/KDR) Inhibitors	KDR	77.9	0.0
439	ZRPZPNYZFSJUPA-UHFFFAOYSA-N	C=CC(=O)N1CCN(CC1)c2ncnc4c2cc(Cl)c(c3c(O)cccc3F)c4F		KRAS	72.7	0.0
440	FEGRQUWSKADGSP-UHFFFAOYSA-N	O=C(Nc1cncnc1)c3c(Cl)ccc4C(Nc2cccc(c2)C(F)(F)F)=NOc34	PDGFRalpha Inhibitors;KIT (C-KIT) Inhibitors;Angiogenesis Inhibitors	KIT,PDGFRA	73.0	0.0
441	HRWCVUIFMSZDJS-SZMVWBNQSA-N	CCOC(=O)C@HNC@@HC(=O)N2CC3(C[C@H]2C(O)=O)SCCS3	Angiotensin-I Converting Enzyme (ACE) Inhibitors	ACE	69.1	0.0
442	RVKFQAJIXCZXQY-CBZIJGRNSA-N	C[C@]34CC[C@@H]2c1ccc(cc1CC[C@H]2[C@@H]3CCC4=O)OS(N)(=O)=O	Estrogen Receptor (ER) Agonists;Steryl Sulfatase Inhibitors	STS	41.0	3.2
443	YKJYKKNCCRKFSL-BFHYXJOUSA-N	COc2ccc(C[C@@H]1NCC@@H[C@@H]1OC(C)=O)cc2	translation inhibitor	RPL3,RPL8,RPL11,RPL15,RPL19,RPL23A,RPL37,RPL23,RPL13A,RPL26L1,RSL24D1,RPL10L	44.8	3.4
444	RPMBYDYUVKEZJA-UHFFFAOYSA-N	COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccccc2OC	Muscarinic M2 Antagonists	CHRM5	64.3	0.0
445	MOOPBYUCHZCDPA-BUHFOSPRSA-N	O=C(/C=C/c1ccccc1Cc3ccc2ccccc2c3)NS(=O)(=O)C4=CC=CS4	Prostanoid EP3 Antagonists	PTGER3	63.0	0.0
446	VNFPBHJOKIVQEB-UHFFFAOYSA-N	Clc1ccccc1C(c2ccccc2)(c3ccccc3)N4C=CN=C4	Intermediate Conductance K(Ca) 3.1 (IKCa1;Gardos channel, SK41, IK1) Channel Blockers;Lanosterol 14alpha-demethylase Inhibitors;Angiogenesis Inhibitors	CYP51A1,KCNN4	73.8	0.0
447	OGAKLTJNUQRZJU-UHFFFAOYSA-N	OC(CCCN1CCCCC1)(c2ccccc2)c3ccccc3	Muscarinic M1 Receptor Ligands;Muscarinic M3 Receptor Ligands;Muscarinic M4 Receptor Ligands	CHRM1,CHRM3,CHRM4	69.2	0.0
448	DVEXZJFMOKTQEZ-JYFOCSDGSA-N	N#C/C(=C(/N)1ccccc1N)/C(/C#N)=C()/Sc2ccccc2N	Apoptosis Inducers;Mitogen-Activated Protein (MAP) Kinase Kinase (MEK) Inhibitors;Extracellular-Regulated Kinase (ERK) Inhibitors;Jak2 Inhibitors	JAK2,MAP2K7,MAPK13	67.1	0.0
449	WAAWETUDFSIYSD-UHFFFAOYSA-N	OC(=O)C3CN(Cc1ccc(cc1)OCc2ccc(Cl)c(Cl)c2)C3	selective agonist of sphingosine-1-phosphate receptor 5 (S1PR5)	S1PR5	68.4	0.0
450	SCNILGOVBBRMBK-FJFSNTMWSA-N	Nc2nc(Nc1ccccc1)nc3c2N=CN3C4OC@H C@@H[C@H]4O	ADORA2A agonist;ADORA2B agonist	ADORA2A,ADORA2B	66.4	0.0
451	DTQNEFOKTXXQKV-HKUYNNGSSA-N	COc1ccccc1CN[C@H]2CCCN[C@H]2c3ccccc3	Tachykinin NK1 Antagonists	CYP2D6	72.5	0.0
452	SZZHBDYOLFEVKI-UHFFFAOYSA-N	CN(C)C(=O)CC3=C(C(O)=O)N(Cc1cccc2ccccc12)c4ccc(F)cc34	Known Chymase inhibitor	CMA1	62.6	0.0
453	OINGHOPGNMYCAB-INIZCTEOSA-N	CC(C)NC(=O)N1CCC@@HNC3=Nc2cc(F)ccc2N(CC(F)F)c4ccc(Cl)cc34	PAK1 inhibitor	PAK1	77.1	0.0
454	DREVJBVJBRSSDL-UHFFFAOYSA-N	CC(C)NCC(O)COC1=NC=CS1	“Drugs Acting on Adrenoceptors;adrenoceptor beta 1 partial agonist”;Drugs Acting on Adrenoceptors;adrenoceptor beta 1 partial agonist	ADRB1	70.3	0.0
455	XRFHWSYKRFEPRA-CYBMUJFWSA-N	COc1cncc(n1)c2cc(F)ccc2[C@H]4Cc3nc(N)nc(C)c3C(=O)N4	Heat Shock Protein 90 (hsp90) Inhibitors	HSP90AA1	89.2	0.0
456	HESLKTSGTIBHJU-UHFFFAOYSA-N	CS(=O)(=O)c4cccc(CNc3nc(Nc2ccc1NC(=O)CCc1c2)ncc3C(F)(F)F)c4	FAK inhbitor;Inhibitor of fibronectin-directed migration;Co-Inducer of apoptosis in pancreatic cancer	PTK2	71.7	0.0
457	IPSYPUKKXMNCNQ-PFHKOEEOSA-N	CNC(=O)[C@H]1OC@HN4C=Nc3c(NCc2cccc(I)c2)nc(Cl)nc34	Adenosine A3 Agonists	ADORA3	61.4	0.0
458	HWXIGFIVGWUZAO-UHFFFAOYSA-N	CN3C(=O)C1=C(N=CN1CC2OCCO2)N(C)C3=O	Adenosine A1 Antagonists	ADORA1	65.0	0.0
459	WQOVUXDYBFHIHS-WBANQOEISA-N	C[N@+]2(CCOc1ccccc1)CCC@@HOC(=O)C(O)(C3=CC=CS3)C4=CC=CS4	Muscarinic M3 Antagonists	CHRM3	60.2	0.0
460	DDOQBQRIEWHWBT-UHFFFAOYSA-N	NC(CCP(O)(O)=O)C(O)=O	mgluR6 Antagonists	GRM6	64.3	0.0
461	CEGSUKYESLWKJP-UHFFFAOYSA-N	C(CC1=CNc2ccccc12)Nc3ccc(cc3)Nc4ccncc4	MDM2 (hdm2) Inhibitors	MDM2	34.5	3.4
462	FUHCEERDBRGPQZ-LBNVMWSVSA-N	COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[C@H]5NC@@HC(O)=O	Nicotinic Acid Adenine Dinucleotide Phosphate (NAADP) Antagonists	TPCN1,TPCN2	54.1	0.0
463	VAAUVRVFOQPIGI-SPQHTLEESA-N	CO/N=C((=O)N[C@@H]2C(=O)N3C(C(O)=O)=C(CSC1=NC(=O)C(=O)NN1C)CS[C@H]23)/C4=CSC(N)=N4	Antibacterial;Antibiotic;organic anion transporter inhibitor	SLC15A1,SLC22A6,SLC22A8,SLC22A11,pbp2b	66.5	0.0
464	BTGNGJJLZOIYID-UHFFFAOYSA-N	CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)NCC(O)=O	Leukocyte Elastase Inhibitors;Elastase inhibitor	CELA1,ELANE	83.6	0.0
465	JPEXLYQOPMWVGZ-UHFFFAOYSA-N	CC(C)N1CCN(CC1)c6nc(C2C(=O)NC(=O)C=2C3=CNc4ccccc34)c5ccccc5n6	Protein Kinase C (PKC) Inhibitors	PRKCH	58.5	0.0
466	QCUXJYDZKNLRRS-UHFFFAOYSA-N	COc3ccc(CCN(CCC(=O)NO)S(=O)(=O)c1ccc(cc1)NC(=O)c2ccccc2)cc3	Procollagen C Peptidase (BMP1) inhibitor;Mammalian Tolloid-like 1 Protein (TLL1) inhibitor;Mammalian Tolloid-like 2 Protein (TLL2) Inhibitor	BMP1	61.4	0.0
467	MMFMUVGWJMYXRK-UHFFFAOYSA-N	OC(=O)CCCCCC1=C(Nc2ccccc12)c3cccnc3	Prostanoid TP Antagonists	TBXA2R	57.2	0.0
468	DZIUPOCVDSYPSY-UHFFFAOYSA-N	Cc1c(ccc2NC=Cc12)Nc3c(C#N)cncc3C6=Cc5cc(CN4CCN(C)CC4)ccc5O6	Protein Kinase PKC theta Inhibitors	PRKCQ	39.4	3.5
469	JMSUDQYHPSNBSN-UHFFFAOYSA-N	O=C(CCN1CCN(CC1)C(=O)OCc2cc(Cl)cc(Cl)c2)c4ccc3NC(=O)Oc3c4	Ectonucleotide Pyrophosphatase/Phosphodiesterase 2 (ENPP2;Autotaxin) Inhibitors	ENPP2	60.4	0.0
470	JDCKMCIQUXTYQI-UHFFFAOYSA-N	O=C2Nc1cc(cc(Cl)c1NC2=O)C(F)(F)F	Glutamate Ionotropic Antagonists;NMDA Antagonists	GRIN1	61.2	0.0
471	BVSGXWCTWBZFEV-UHFFFAOYSA-N	OCc1cccc2[nH]ccc12	OPRL1 antagonist	OPRL1	57.4	0.0
472	LBWQSAZEYIZZCE-SNVBAGLBSA-N	CCC@@HNC2=NC(C)=NC3=C(c1ccc(nc1C)OC)C(C)=NN23	CRF1 Antagonists	CRHR1	74.9	0.0
473	IVRXNBXKWIJUQB-UHFFFAOYSA-N	Cc1cccc(n1)C3=NN2CCCC2=C3c4ccnc5ccc(cc45)C(N)=O	Inhibitors of Signal Transduction Pathways;Activin Receptor Like Kinase 5 (ALK5;TbetaR-I) Inhibitors	TGFBR1	50.7	0.0
474	JZXRLKWWVNUZRB-UHFFFAOYSA-N	NCCNC(=O)c1ccc(Cl)cn1	MAO-B Inhibitors	MAOB	70.8	0.0
475	INBGSXNNRGWLJU-ZHHJOTBYSA-N	CC@H[C@H]3CC[C@H]4[C@@H]2CC=C1CC@@HCC[C@]1(C)[C@H]2CC[C@]34C	Apoptosis Inducers;IL-8 Modulators;TNF-alpha Release Inhibitors;Cholesterol Biosynthesis Inhibitors;3-hydroxy-3-methylglutaryl-CoA reductase Inhibitors	HMGCR,RORC,RORA	39.6	0.0
476	CJAWPFJGFFNXQI-UHFFFAOYSA-N	Clc1cncc(n1)N2CCNCC2	5-HT2C Agonists	CHRNA1,CHRNA2,CHRNA3,CHRNA5,CHRNB1,CHRNB3,CHRNB4,CHRND,CHRNE,CHRNG,CHRNA6,CHRNA9,CHRNA10	64.1	0.0
477	KNAHARQHSZJURB-UHFFFAOYSA-N	CCCC1=CC(=O)NC(=S)N1	Thyroid peroxidase inhibitor;Type 1 deiodinase inhibitor;“Thyroid peroxidase inhibitor;Type 1 deiodinase inhibitor”	TPO,DIO1	64.2	0.0
478	KTUFNOKKBVMGRW-UHFFFAOYSA-N	Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c5ccc(CN4CCN(C)CC4)cc5	Abl Kinase Inhibitors;Bcr-Abl Kinase Inhibitors;Inhibitors of Signal Transduction Pathways	ABL1,DDR1,KIT,PDGFRA,PDGFRB,PPARG	72.8	0.0
479	LUKNJAQKVPBDSC-SFHVURJKSA-N	C1CN2CCC1C@HOc3ccc(nn3)c5ccc4NC=Cc4c5	Nicotinic alpha7 Agonists	CHRNA7	64.7	0.0
480	ZCURBFFRNVPIAS-CYBMUJFWSA-N	CCCCCC(=O)N3CC@@Hc2c1ccccc1c(O)cc23	covalent inhibitor of ALDH1A1	ALDH1A1	21.9	7.6
481	LIIRNJNGOKYCIP-UHFFFAOYSA-N	Cc1ccc(cc1Cl)NC(=N)NC(N)=N	5-HT3 receptor agonist	HTR3B,HTR3C,HTR3D,HTR3E	67.3	0.0
482	MPDMMSRZEHOFPA-UHFFFAOYSA-N	CC1=NOC(C)=C1CCN2N=NC(=C2CCl)c3ccc(cc3)OC(F)(F)F	MGMT gene inhibitor	MGMT	77.6	0.0
483	WKNFADCGOAHBPG-UHFFFAOYSA-N	CN1CCC(CC1)C2=CNc3ccc(O)cc23	HTR1E agonist;HTR1F agonist	HTR1E,HTR1F	62.4	0.0
484	JFULSLXRHNJOEO-UHFFFAOYSA-N	N#CC2=C(NC(=O)CCc1ccccc1)SC3CCCCC2=3	VPAC1 (VIP1) Antagonists	VIPR1	45.9	0.0
485	PVXYYWORFYROCX-UHFFFAOYSA-N	Cc4c(F)c(N)cc(C(=O)Nc1cc(ccc1N2CCN(C)CC2)c3ccc(cc3)NC(=O)CCCN)c4Cl	MLL1-WDR5 Protein-protein interaction inhibitor	KMT2A	69.4	0.0
486	RTHHSXOVIJWFQP-UHFFFAOYSA-N	CC1=CC(=O)Oc2c1ccc(O)c2C=O	ERN1 gene inhibitor	ERN1	58.3	0.0
487	HJGMCDHQPXTGAV-IYARVYRRSA-N	O=C(COc1ccc(Cl)cc1)N[C@@H]2CCC@HNC(=O)COc3ccc(Cl)cc3	Inhibits UPR, reactives translation;EIF2B4 modulator	EIF2B4	69.9	0.0
488	BZVVANAWXKAZCB-UHFFFAOYSA-N	CC(C)(CCC(C)(C)NCc1ccccc1O)NCc2ccccc2O	TRPA1 Antagonists	TRPA1	66.3	0.0
489	KNBSYZNKEAWABY-UHFFFAOYSA-N	OC(=O)CCC1=C(Nc2cc(Cl)cc(Cl)c12)C(O)=O	Fructose-1,6-Bisphosphatase Inhibitors;NMDA Glycine-Site Antagonists;GPR17 gene modulator	FBP1,GPR17	74.1	0.0
490	AIBHLZVVPXCTKY-SRCQZFHVSA-N	CN2CC@HC[C@H]3[C@H]2CC4=CNc5cccc3c45	Dopamine D1 Agonists;Dopamine D2 Agonists	DRD1,DRD2	73.9	0.0
491	TYNLGDBUJLVSMA-UHFFFAOYSA-N	CC(=O)Oc2cccc3C(=O)c1cc(cc(OC(C)=O)c1C(=O)c23)C(O)=O	IL-1 Inhibitors	IL1B	64.2	0.0
492	RUTVRAJKELSHCC-UHFFFAOYSA-N	CC(C)N2N=Nc1cc(ccc12)C(O)=O	Nicotinic Acid (Niacin;GPR109B;HM74) Receptor Agonists;GPR109B agonist	HCAR3	65.4	0.0
493	LCFQGSRRJKESSW-UHFFFAOYSA-N	Cc3c(C(=O)Nc1ccc(cc1F)C(O)=O)c2cc(Br)ccc2nc3c4ccccc4	Prostaglandin F2a receptor (PGF2a-DP aka PTGFR) antagnoist	PTGFR	76.0	0.0
494	LUMCNRKHZRYQOV-UHFFFAOYSA-N	COc3cccc(C(=O)N1CCN(CC1)C(=O)COc2cccc(C)c2)c3OC	antagonist of CBX7ChD/methyl-lysine binding by blocking H3K27me3 binding;CBX7ChD antagonist	CBX7	61.5	0.0
495	IASPBORHOMBZMY-UHFFFAOYSA-N	O=C(Nc1ccccc1C4=CN3C(CN2CCNCC2)=CSC3=N4)c6cnc5ccccc5n6	SIRT1;Histone Deacetylase SIRT1 Activators	SIRT1	66.5	0.0
496	NCNRHFGMJRPRSK-MDZDMXLPSA-N	ONC(=O)/C=C/c1cccc(c1)S(=O)(=O)Nc2ccccc2	HDACs;Apoptosis Inducers;Histone Deacetylase 1 (HDAC1) Inhibitors;Histone Deacetylase 2 (HDAC2) Inhibitors;Angiogenesis Inhibitors	HDAC1,HDAC2,HDAC9,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	30.1	3.1
497	ZZYMTFSRMGVTHN-MLGOLLRUSA-N	C[C@@H]1CN(CCN1C(=O)OCc2ccccc2)C(=O)C@@(O)C(F)(F)F	Pyruvate Dehydrogenase Kinase (PDHK;PDK) Inhibitors	PDK2,PDK3,PDK4	50.2	0.0
498	AATPYXMXFBBKFO-UHFFFAOYSA-N	COc1cc(C(C)C)c(cc1I)Oc2cnc(N)nc2N	P2RX2 and P2RX3 Purinergic Receptor Antagonist	P2RX2	65.0	0.0
499	YVWGGGGMRDLOGA-GOSISDBHSA-N	CC3CCN(CC[C@H]1CCCN1S(=O)(=O)c2cccc(C)c2)CC3	ADRA1B gene modulator;5-HT7 Antagonists	HTR7,ADRA1B	50.3	0.0
500	FUBBWDWIGBTUPQ-UHFFFAOYSA-N	CCOC(=O)C(=O)Nc3cc(C)c(Oc1ccc(O)c(c1)C(O)c2ccc(F)cc2)c(C)c3	Thyroid Hormone Receptor beta Agonists	THRB	71.6	0.0
501	OHXGDHOUMNKSMG-RNFRBKRXSA-N	Nc1ncnc2c1N=CN2[C@@H]3CCC@HC(=O)NO	Adenylate Cyclase Type V Inhibitors	ADCY5	65.4	0.0
502	FSIRXIHZBIXHKT-MHTVFEQDSA-N	CCC(Cc2cnc1nc(N)nc(N)c1n2)c3ccc(cc3)C(=O)NC@@HC(O)=O	Antimetabolites;Dihydrofolate Reductase (DHFR) Inhibitors	DHFR	64.6	0.0
503	XEWAXQQWHKCUTB-JLHYYAGUSA-N	ONC(=O)/C=C/c4ccc(CNCCC1=CNc2ccc(cc12)OCc3ccccc3)cc4	Histone Deacetylase (HDAC) Inhibitors	HDAC9,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	53.5	0.0
504	UMUPQWIGCOZEOY-JOCHJYFZSA-N	CC(C)(N)C(=O)NC@HC(=O)N2CCC4(CC2)CN(c3ccccc34)S(C)(=O)=O	Growth Hormone Secretagogues	GH1	59.2	0.0
505	BHLXTPHDSZUFHR-UHFFFAOYSA-N	CCC2=C(C(=O)C(N)=O)c1c(cccc1N2Cc3ccccc3)OCC(O)=O	Secretory Phospholipase A2 (sPLA2) Inhibitors	PLA2G1B,PLA2G2A,PLA2G5,PLA2G2D,PLA2G2E,PLA2G7,PLA2G6,PLA2R1,PLA2G3,PLA2G12A,PLA2G12B,PLA2G4F,PLA2G2C	43.0	0.0
506	MVCOAUNKQVWQHZ-UHFFFAOYSA-N	Cc1ccc(cc1)N2N=C(C=C2NC(=O)Nc4ccc(OCCN3CCOCC3)c5ccccc45)C(C)(C)C	SAPK2 (p38beta) Inhibitors;Inhibitors of Signal Transduction Pathways;p38 MAPK Inhibitors	MAPK14,MAPK11,MAPK13,MAPK12	62.4	0.0
507	RDSACQWTXKSHJT-NSHDSACASA-N	COc2cc(F)c(F)c(Nc1ccc(I)cc1F)c2NS(=O)(=O)C3(CC@HCO)CC3	MEK1 Inhibitors;MEK2 Inhibitors	MAP2K1,MAP2K2	55.5	0.0
508	XMAWUPHYEABFDR-UHFFFAOYSA-N	O=C(C(=O)c1ccc(Cl)cc1)c2ccc(Cl)cc2	Carboxylesterase Inhibitors	CES1,CES2,CES3,CES1P1,CES5A	70.8	0.0
509	XOKJUSAYZUAMGJ-WOUKDFQISA-N	N#CC2=CN([C@@H]1OC@H C@@H[C@H]1O)c3ncnc(N)c23		ADK	64.1	0.0
510	ZWKJWVSEDISQIS-UHFFFAOYSA-N	CN4C1C=C(SC=1C3C=NN(Cc2cccc(N)c2)C(=O)C=34)S(C)=O	Pyruvate kinase 2 stimulator	PKM	70.5	0.0
511	HMKZVAZQKOKXRZ-UHFFFAOYSA-N	O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c2ccccc2	Dedicator of cytokenesis protein 5 inhibitor	DOCK5	66.2	0.0
512	WQFWISDSLGGPCP-JAILNELLSA-N	CS(=O)(=NC#N)c1ccc(cc1)c2ccc(cc2)c4nc3NC(=Nc3cc4Cl)O[C@@H]5CO[C@@H]6C@HCO[C@H]56	AMP activated protein kinase alpha 1 stimulator	PRKAA1,PRKAB1	78.5	0.0
513	BSCGZOZNKPEXSS-UHFFFAOYSA-N	Cc2ccc(Nc1ccc(Cl)c(C)c1Cl)c(CC(O)=O)c2	Cyclooxygenase-2 Inhibitors	PTGS2	63.2	0.0
514	RGCVKNLCSQQDEP-UHFFFAOYSA-N	OCCN4CCN(CCCN3c1ccccc1Sc2ccc(Cl)cc23)CC4	Dopamine Receptor Antagonists	DRD2	77.0	0.0
515	RNEOHKZPZKEZCQ-UHFFFAOYSA-N	O=C(NCCC1=NC=CS1)c6cc5cccc(SSc2cccc3cc(cnc23)C(=O)NCCC4=NC=CS4)c5nc6	Proteasome inhibitor	PSMD14	74.3	0.0
516	BFTWJXMKBNDLCI-UHFFFAOYSA-N	N#CC4=C(N1CCCNCC1)N(CC=C(Cl)Cl)C5C(=O)N(Cc3nccc2ccccc23)C=NC4=5	Autophagy agonist	DPP4	57.7	0.0
517	SGIKDIUCJAUSRD-QMMMGPOBSA-N	Cc1cc(ccc1C@HC(O)=O)C(O)=O	mgluR1 Antagonists	GRM1	79.0	0.0
518	MPYLDWFDPHRTEG-PAAYLBSLSA-N	C[C@]12CC/C(/C[C@@H]1C(=O)C[C@@H]3[C@@H]2CC[C@]4(C)C(=O)CC[C@@H]34)=N	Na+/K+-ATPase Inhibitors;SERCA2a Activator;“Na+/K+-ATPase Inhibitors;SERCA2a Activator”	ATP2A2,ATP1B1,ATP1A1,ATP1A1,ATP1A2,ATP1A3,ATP1A4,ATP1B1,ATP1B2,ATP1B3,FXYD2,ATP1B4	53.0	0.0
519	XKPJTOHUPQWSOJ-HSZRJFAPSA-N	CCN(CC)Cc1ccc(cc1)C(=O)N(CCc2ccccc2OC)[C@@H]3CCNC3	Site-1 Protease (S1P) Inhibitors	MBTPS1	60.9	0.0
520	HOVMHIRTZYQSKM-UHFFFAOYSA-N	Cc4cc3CCN(C(=O)Nc1cccc2ncccc12)c3cc4Cl	5-HT2B Antagonists	HTR2B	59.4	0.0
521	ULKIYKLTKXRBOD-UHFFFAOYSA-N	OC(=O)C(CP(O)(O)=O)c1ccccc1	Glutamate Carboxypeptidase II (NAALADase;NAAG Peptidase, FOLH1, PSMA) Inhibitors	FOLH1	34.3	3.1
522	IMZMKUWMOSJXDT-UHFFFAOYSA-N	OC(COc1cccc2OC(=CC(=O)c12)C(O)=O)COc3cccc4OC(=CC(=O)c34)C(O)=O	Mediator Release Inhibitors	S100P	75.3	0.0
523	HUASEDVYRABWCV-NDEPHWFRSA-N	CCOC(=O)N1CCN(CC1)C(=O)C@HNS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C	Urokinase (u-PA) Inhibitors	PLAU	76.7	0.0
524	LZGAYELMXYIELY-NSOVKSMOSA-N	CCc1ccc(cc1OCCCOC)C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)Cc3ccccc3)C(C)C	Renin Inhibitors	REN	68.4	0.0
525	RZVAJINKPMORJF-UHFFFAOYSA-N	CC(=O)Nc1ccc(O)cc1	Cyclooxygenase-3 Inhibitors	PTGS1	59.2	0.0
526	YJFKVTUXWSYLEL-UHFFFAOYSA-N	S=C1NC(=NN1Cc2ccccc2)c3cc(Cl)ccc3Cl	Chemokine CXCR2 (IL-8 beta Receptor) Antagonists	CXCR2	72.7	0.0
527	PMXCMJLOPOFPBT-HNNXBMFYSA-N	CC(C)C@HNc3nc(Nc1cccc(Cl)c1)c2N=CN(C(C)C)c2n3	CDK1/Cyclin B Inhibitors;CDK2/Cyclin A Inhibitors;CDK2/Cyclin E Inhibitors;CDK4/Cyclin D1 Inhibitors;CDK5 Inhibitors;Dual-Specificity Tyrosine-(Y)-Phosphorylation Regulated Kinase (DYRK) Inhibitors	CHUK,CCNA1,CCNB2,CCNE2,CCNB3	61.0	0.0
528	YWTXVPSLMQXXRD-UHFFFAOYSA-N	N#CC1N=C(NC=1c3ccc(C#Cc2ccccc2)nc3)c4c(F)cccc4Cl	Microsomal Prostaglandin E2 Synthase-1 (mPGES-1) Inhibitors	PTGES	64.0	0.0
529	AFCGFAGUEYAMAO-UHFFFAOYSA-N	CC(=O)NCCCS(O)(=O)=O	mgluR);NMDA Antagonists;Drugs Acting on Glutamate Receptors (Metabotropic;“mgluR);NMDA Antagonists;Drugs Acting on Glutamate Receptors (Metabotropic”	GRIN2A,GRIN2B,GRM1	58.9	0.0
530	IHFRMUGEILMHNU-UHFFFAOYSA-N	[O-][N+](=O)c1ccc(O)c(C=O)c1	Glucose-6-phosphatase Inhibitors	G6PC1,G6PC2,G6PC3	57.9	0.0
531	NTCCRGGIJNDEAB-IRXDYDNUSA-N	CC(C)CC@HC(O)=O	Angiotensin-I Converting Enzyme-Related Carboxypeptidase (ACE2) Inhibitors	ACE2	65.3	0.0
532	OFYVIGTWSQPCLF-UHFFFAOYSA-N	Cc1ccc(cc1)C23CC2CNC3	NMDA Antagonists;Norepinephrine Transporter (NET) Inhibitors;Serotonin Transporter (SERT) Inhibitors	SLC6A2,SLC6A4	59.5	0.0
533	FVKOFZKSMMIUTL-UHFFFAOYSA-N	O=C2c1cc(F)ccc1SN2c3cc(ccc3N4CCOCC4)S(=O)(=O)N5CCOCC5	Insulin degrading enzyme inhibitor	IDE	62.9	0.0
534	QCBKRGBKYBRIBW-UHFFFAOYSA-N	COc2cc(C)c1NC=Cc1c2C(C)(OC)C4Nc3cc(C#N)ccc3N=4	Known FactorB inhibitor	CFB	60.7	0.0
535	AYYCFGDXLUPJAQ-UHFFFAOYSA-N	COc1ccccc1N4CCN(CCN3C(=O)CC2(CCCC2)CC3=O)CC4	5-HT1A Receptor Antagonists;alpha1D-Adrenoceptor Antagonists	ADRA1D,HTR1A	65.3	0.0
536	ZZUFCTLCJUWOSV-UHFFFAOYSA-N	NS(=O)(=O)c1cc(C(O)=O)c(cc1Cl)NCC2=CC=CO2	Antidiuretic	CA1,CA4,CA5A,TPMT,CA5B	71.5	0.0
537	KLADKEUPPHQHDN-HDUJCMOOSA-N	CNC@@HC(=O)NC@@HC(=O)N6CCC[C@H]6c7cncc(c7)C(=O)c8ccc(F)cc8	Inhibitor of Apoptosis Proteins (IAP) Inhibitors	BIRC2	50.6	0.0
538	SCVHJVCATBPIHN-SJCJKPOMSA-N	CC@HC(=O)NC@@HC(=O)COc2c(F)c(F)cc(F)c2F	Apoptosis Inhibitors;Caspase Inhibitors	CASP1,CASP3,CASP8	66.1	0.0
539	NDDAHWYSQHTHNT-UHFFFAOYSA-N	CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O	Carbonic Anhydrase Type VII Inhibitors	CA4,CA5A,CA7,CA12,CA5B	38.4	4.2
540	ZPVUIOVIUFJGHO-UHFFFAOYSA-N	Cc2ccc(CNC(=O)Nc1cccc(F)c1)cc2NC(=O)C3=CN=C4C=CC=CN34	DDR2 inhibitor	DDR2	59.4	0.0
541	MYZPKVPIILDSSN-UHFFFAOYSA-N	Cc1cc(cc(C)c1CC2NCCCN=2)C(C)(C)C	5-HT1D Agonists	HTR1D	63.7	0.0
542	DWLMLPCWSGBXMZ-UHFFFAOYSA-N	CN5C=C(C1C(=O)NC(=O)C=1C2=CN(C)c3ccccc23)c4ccccc45	CDK4/Cyclin D1 Inhibitors;CDK2/Cyclin E Inhibitors;Protein Kinase C (PKC) Inhibitors	CCND1,CCNE1,CDK2,CDK4	82.5	0.0
543	AJRGHIGYPXNABY-UHFFFAOYSA-N	COc3ccc(CN2C=Cc1ccc(cc12)C(=O)NO)cc3	HDAC8 inhibitor	HDAC8	65.3	0.0
544	CEUMAXLRGBKFQP-UHFFFAOYSA-N	CC3=CC(Nc1cc(Cl)nc(n1)Oc2ccc(cc2)N+=O)=NN3		PIK3C3	62.2	0.0
545	MHNSICQXIMKCDK-UHFFFAOYSA-N	Cc5ccc(Sc1ccc(cc1)Nc4cc(c(N)c3C(=O)c2ccccc2C(=O)c34)S(O)(=O)=O)c(C)c5		P2RY4	66.4	0.0
546	NOOLISFMXDJSKH-KXUCPTDWSA-N	CC(C)[C@@H]1CCC@@HC[C@H]1O	TRPM8 (TRP-p8;CMR1) Agonists	TRPM8	76.0	0.0
547	WUTYZMFRCNBCHQ-UHFFFAOYSA-N	CC1OC2(CS1)CN3CCC2CC3	CHRM1 agonist	CHRM1	79.6	0.5
548	OURCBWJERHUWHH-UHFFFAOYSA-N	Nc1cccc(c1)c3ccc2C(=O)NC(=Cc2c3)Nc4ccccc4	Cdc25B dual specificity phosphatase inhibitor	CDC25B	80.6	1.7
549	WPVRNXUYVXQXPY-YFAYRSKXSA-N	CCC@HC(=O)O[C@H]5CC@@HC=C4C=CC@H C@H[C@H]45	LFA-1/ICAM-1 Interaction Inhibitors	ITGAL,ITGB2	74.6	0.0
550	CUHVIMMYOGQXCV-UHFFFAOYSA-N	CC(C1=CNC=N1)c2cccc(C)c2C	Extracellular-regulated kinase (ERK) Activators;alpha2-Adrenoceptor Agonists;ADRA2A agonist;ADRA2B agonist;ADRA2C agonist	ADRA2B,ADRA2C,MAPK13	79.5	0.0
551	FDLYAMZZIXQODN-UHFFFAOYSA-N	O=C(C1CC1)N2CCN(CC2)C(=O)c5cc(CC3=NNC(=O)c4ccccc34)ccc5F	Poly(ADP-ribose)polymerase-1 (PARP-1) Inhibitors;Poly(ADP-ribose)polymerase-2 (PARP-2) Inhibitors	PARP1,PARP2,PARP3	70.8	0.0
552	KHWCPNJRJCNVRI-UHFFFAOYSA-N	CCCOC3C=CN2C(=CC(c1ccccc1S(C)(=O)=O)=C2C=3)C(C)=O	BAZ2A, BAZ2B dual inhibitor;Dual BAZ2A/BAZ2B inhibitor;BAZ2A/B dual inhibitor	BAZ2A,BAZ2B	69.7	0.0
553	ZNRAIJHKWVDFLC-UHFFFAOYSA-N	COc4ccc(CNC(=O)c1cc(cnc1c2cccc(F)c2)c3cncc(C)c3)nc4OC	Orexin 2 receptor antagonist	HCRTR2	61.7	0.0
554	NCZYSQOTAYFTNM-UHFFFAOYSA-N	CC2=C(C=C(c1ccccc1)N2CCCN3CCOCC3)C(=O)Nc4cccc(c4)C(F)(F)F	TRPV4 gene inhibitor	TRPV4	75.7	0.0
555	DGENZVKCTGIDRZ-UHFFFAOYSA-N	OC(=O)CCc1ccc(cc1)NCc2cccc(c2)Oc3ccccc3	FFAR1 agonist;Free Fatty Acid Receptor 1 (FFAR1;GPR40) Agonists	FFAR1	73.1	0.0
556	WPNJAUFVNXKLIM-UHFFFAOYSA-N	COc1nc(C)nc(Cl)c1NC2NCCN=2	Imidazoline I1 Receptor Agonists	NISCH	73.6	0.0
557	MMYRYMMKMUTPBB-UHFFFAOYSA-N	CCCCCCC(=O)C3C=C(c1ccc(CC(O)=O)cc1)C2=NC=CN2C=3	Serine Palmitoyl Transferase inhibitor	SPTLC1	66.7	0.0
558	GSQOTVHUYJQPDR-UHFFFAOYSA-N	CC(C)C1=C(C=NC2=CC(Cl)=NN12)NC(=O)Nc3cnc(c(Cl)c3)N4N=CC=N4	MALT1 protease inhibitor	MALT1	66.7	0.0
559	BTCSSZJGUNDROE-UHFFFAOYSA-N	NCCCC(O)=O		GABRR1	79.1	0.0
560	GCBKYZIVRCZIQF-UHFFFAOYSA-N	COc1cc(OC)c(cc1Cl)NC(=O)CN3C(=O)N(CC(O)=O)C(=O)c2ccccc23	S1PR2 antagonist	S1PR2	70.9	0.0
561	QGQFNQWZHHSZIC-UHFFFAOYSA-N	CC1NC(CO)=C(C(=O)C=1Cl)c2ccc(cc2)Oc3ccc(cc3)OC(F)(F)F	“P. falciparum Cytochrome b-c1 Complex (Complex III subunit 3) Inhibitors;Electron Transport Chain Inhibitors”;P. falciparum Cytochrome b-c1 Complex (Complex III subunit 3) Inhibitors;Electron Transport Chain Inhibitors	UQCRC1	34.6	5.4
562	UJVDJAPJQWZRFR-DHIUTWEWSA-N	CC(C)(N)C(=O)NC@HC(=O)NC@HNC=O	FOS Expression Enhancers;GHS Receptor Agonists;Growth Hormone Secretagogues;Signal Transduction Modulators	GHSR	63.7	0.0
563	CTNQAPPDQTYTHM-UHFFFAOYSA-N	OC(=O)c1ccccc1NC(=O)Nc2cccc(c2)C(F)(F)F	Chloride Channel Blockers	GRIK1	55.2	0.0
564	KYWCWBXGRWWINE-UHFFFAOYSA-N	COc1ccc(cc1C(=O)NCc2cccnc2)C(=O)NCc3cccnc3	Prostanoid TP Antagonists	TBXA2R	55.9	0.0
565	FKULIXGXFMDTPC-UHFFFAOYSA-N	O=C(CN1C=NC=N1)c2ccc(cc2)c3ccccc3	Heme Oxygenase 1 (HO-1) Inhibitors	HMOX1	55.1	0.0
566	XZZHOJONZJQARN-UHFFFAOYSA-N	OC(=O)c3cnc2c(C=Cc1cccnc12)c3O	HIF prolyl hydroxylase-1 inhibitor	P4HA1,P4HB,P4HA2,EGLN1,P4HA3	60.8	0.0
567	LDIOUQIXNSSOGU-UHFFFAOYSA-N	CCC(CC)NC3=C1CCCC1=NC4=C(c2ccc(cc2Cl)OC)C(C)=NN34	CRF Receptor Antagonists	CRHR1,CRHR2	65.2	0.0
568	UJLAWZDWDVHWOW-YPMHNXCESA-N	C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3NC=Cc23)C(=O)CC#N	Jak1 tyrosine kinase inhibitor;Jak3 tyrosine kinase inhibitor	JAK1,JAK2,JAK3,TYK2	65.9	0.0
569	TTWJBBZEZQICBI-UHFFFAOYSA-N	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	Dopamine Receptor Antagonists	DRD2	52.1	0.0
570	GGUSQTSTQSHJAH-UHFFFAOYSA-N	OC(CN2CCC(Cc1ccc(F)cc1)CC2)c3ccc(Cl)cc3	NMDA Antagonists	GRIN1	54.4	0.0
571	KMWOUFLMUAYYDF-CAOOACKPSA-N	OC(=O)c2ccc(/C=N/NC(=O)CNC(=O)C1=CC=CS1)cc2	Methionyl-tRNA Synthetase Inhibitors	MARS1	60.2	0.0
572	OTJHLDXXJHAZTN-BYPYZUCNSA-N	NC@@HC(O)=O	Arginase, Inhibitors	ARG1,ARG2	60.9	0.0
573	GDJTWWGJXFJUTQ-KRWDZBQOSA-N	Cc1ccc(c(F)c1)c2ccc(nn2)O[C@H]3CN4CCC3CC4	Nicotinic alpha7 Agonists	CHRNA7	76.8	0.0
574	MPDGHEJMBKOTSU-YKLVYJNSSA-N	CC1(C)C@@HCC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2C(=O)C=C4[C@@H]3CC@(CC[C@]3(C)CC[C@]45C)C(O)=O	11-beta-Hydroxysteroid Dehydrogenase Type 1 (11beta-HSD1) Inhibitors;11-beta-Hydroxysteroid Dehydrogenase Type 2 (11beta-HSD2) Inhibitors;17beta-Hydroxysteroid Dehydrogenase Type 3 (17beta-HSD3) Inhibitors	HSD11B1,HSD11B2,HSD17B3	72.6	0.0
575	PKCDDUHJAFVJJB-VLZXCDOPSA-N	C[C@]1(O)CC@HC2=NC(=C3C(N)=NC=CN23)c5ccc4ccc(nc4c5)c6ccccc6	IGF-1R Inhibitors;Insulin Receptor Antagonists	IGF1R,INSR	72.7	0.0
576	WAPUAZWMCBAXGP-UHFFFAOYSA-N	CN1N=C(C=C1C(F)(F)F)C2=CC=C(S2)C(=O)N3CCC(O)CC3	Novel and Selective Monoamine Oxidase B Inhibitors	MAOB	69.4	0.0
577	MRFOPLWJZULAQD-SWGQDTFXSA-N	Nc6ccc(/C=C/C(=O)NCC3=Cc2cc(cc(c1ccc(F)cc1)c2O3)c4ccc(cc4)C(=O)N5CCC(F)(F)CC5)cn6	Allosteric inhibitor that degrades PAK4	PAK4	56.8	0.0
578	KNVIUMWNYXDULF-UHFFFAOYSA-N	COc1ccc(cc1)Oc2cc4c(cc2NS(=O)(=O)c3ccc(OC)c(c3)OC)N(C)C(=O)N4C	TRIM24/BRPF1/2 dual inhibitor;TRIM24/BRPF1B dual inhibitor	BRPF1,TRIM24,BRD1	56.8	0.0
579	ZTQXZKHEMCRFEP-UHFFFAOYSA-N	O=C2c1cc(F)ccc1SN2c3ccccc3	PMI Inhibitor	MPI	67.3	0.0
580	CYLYVXPHAQLXFG-UHFFFAOYSA-N	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2	tetrahydrobiopterin biosynthesis inhibitor;Anti-inflammatory	SPR	67.4	0.0
581	MFKWLGOHFQBVAA-UHFFFAOYSA-N	O=C(NC1CCCCC1)C4=CN(CCN2CCOCC2)c3cc(Cl)ccc3C4=O	CNR2 agonist	CNR2	76.8	0.0
582	ZDCPYKDNLZEPSX-UHFFFAOYSA-N	CCCS(=O)(=O)c1ccccc1Nc5nc(Nc2ccc(cc2OC)N3CCC(CC3)N4CCCCC4)ncc5Cl	Focal Adhesion Kinase (FAK) Inhibitors	PTK2	59.9	0.0
583	MWPYFGLASMUYAV-GUBZILKMSA-N	CCC@H C@HC(=O)N1CCC[C@H]1C#N	Dipeptidyl Peptidase IV (CD26;DPP-IV;DP-IV) Inhibitors	DPP4	70.0	0.0
584	WKSAUQYGYAYLPV-UHFFFAOYSA-N	CCc1nc(N)nc(N)c1c2ccc(Cl)cc2	Pharmacological Chaperones;Dihydrofolate Reductase (DHFR) Inhibitors	DHFR,GSTP1	69.4	0.0
585	NEKZEBMUYCZCTC-UHFFFAOYSA-N	O=C(N1CCCC1)N2C=C(N=N2)c3ccc(cc3)c4ccccc4	Acylaminoacyl peptidase inhibitor	APEH	72.1	0.0
586	YAWWQIFONIPBKT-FQEVSTJZSA-N	CCCC[C@]2(Cc1cc(OCC(O)=O)c(Cl)c(Cl)c1C2=O)C3CCCC3	Erythrocyte Cl- transport system inhibitor	SLC12A4	66.8	0.0
587	HGEYJZMMUGWEOT-UHFFFAOYSA-N	Oc4ccc3NC=C(CCCCN1CCC(=CC1)c2ccccc2)c3c4	Dopamine Autoreceptor Agonists	HTR1A,PRL,SLC6A4	67.1	0.0
588	UNXVDXCOSNSFJO-VAMGGRTRSA-N	COCC@@HN[C@@H]1CCC@HNc2cc(c(Cl)cn2)c3cncc(n3)OCC4(C#N)CCOCC4	Transcription inhibitor;CDK9 inhibitor	CDK9	43.1	0.0
589	IFLIQLQVUMXNFU-IAPPQJPRSA-N	CCCCS(=O)(=O)NC(=O)C@@HC(C)C	Endothelin ETA Receptor Antagonists;Endothelin ETB Receptor Antagonists	EDNRA,EDNRB	66.4	0.0
590	ZQENOOAKMIIQNI-DYLHXGEVSA-N	CC@@HN5CCC@H C@@HC5	Chemokine CCR2 (MCP-1 Receptor) Antagonists	CCR2	62.1	0.0
591	HPHUVLMMVZITSG-LURJTMIESA-N	CCC@@HN1CCCC1=O	Synaptic vesicle glycoprotein 2A modulator	CACNA1B,SV2A	66.8	0.0
592	LKZLGMAAKNEGCH-UHFFFAOYSA-N	CC(=O)C2=CC(=C(Sc1cccc(Cl)c1Cl)S2)N+=O	Ubiquitin C-terminal Hydrolase Inhibitors 7 (USP7\| HAUSP) Inhibitors	USP7	70.4	0.0
593	ZVHNDZWQTBEVRY-UHFFFAOYSA-N	N#CCNC(=O)c1ccc(cc1)c4ccnc(Nc2ccc(cc2)N3CCOCC3)n4	Jak2 Inhibitors;Jak1 Inhibitors;Tyk2 Inhibitors	JAK1,JAK2,TYK2	76.4	0.0
594	XLVOWGDFXAVSFE-UHFFFAOYSA-N	CSc1ncc(CO)c(N)n1	CDK Inhibitors	CCND2,CCND3	71.4	0.0
595	COTBDKMEUUNJTI-UHFFFAOYSA-N	Cc3cc(C)nc(NS(=O)(=O)c1ccc(cc1)NC(=O)NC(=O)c2ccc(Cl)cc2Cl)n3	PCTP (StARD2) Inhibitor	PCTP	53.1	0.0
596	LMQBMWHHGVZWMR-UHFFFAOYSA-N	CCCc1c(O)c(ccc1OCC(O)COc3ccc2C(=O)C=C(Oc2c3CCC)C(O)=O)C(C)=O	Leukotriene Antagonists;Leukotriene Synthesis Inhibitors	CYSLTR1,CYSLTR2	41.9	0.0
597	SJAPSPJRTQCDNO-UHFFFAOYSA-N	OC1=NOc2cc(Cl)ccc12	D-Amino Acid Oxidase (DAAO) Inhibitors	DAO	59.5	0.0
598	SAULHIDXVGCWSE-UHFFFAOYSA-N	NC(=O)c1ccccc1Nc2cccc(c2)OCCc3cccc(F)c3	SIRT2 gene inhibitor	SIRT2	49.0	0.0
599	ZVVCSBSDFGYRCB-UHFFFAOYSA-N	CCCc1c(OC)c(ccc1OCCCOc3ccc2CCC(Oc2c3CCC)C(O)=O)C(C)=O	Leukotriene Antagonists;Leukotriene BLT (LTB4) Antagonists	LTB4R2	46.7	0.0
600	AKJULTWNHWSAFM-UHFFFAOYSA-N	CS(=O)(=O)c3ccc(CC(=O)Nc1cc(Cl)c(c(Cl)c1)c2ccccc2OC(F)(F)F)cc3	RORC gamma t inhibitor	RORC	73.3	0.0
601	UTBSBSOBZHXMHI-CABCVRRESA-N	CCN4C=Nc3c(Nc1cccc(Cl)c1)nc(N[C@H]2CCCC[C@H]2N)nc34	CDK inhibitor	CDK1,CDK2,CCNA1,CCNB2,CCNB3	59.3	0.0
602	PHXJVRSECIGDHY-UHFFFAOYSA-N	Cc1ccc(cc1C#CC2=CN=C3C=CC=NN23)C(=O)Nc5ccc(CN4CCN(C)CC4)c(c5)C(F)(F)F	Inhibitors of Signal Transduction Pathways;Bcr-Abl Kinase Inhibitors	ABL1,ABL2,BCR	62.4	0.0
603	FFAJBRIJPGOECU-INIZCTEOSA-N	CN1N=C(C=C1NC(=O)NC@HCCN2CC(C2)Oc3ccc(Cl)cc3)C4CC4	Chemokine CCR3 Antagonists	CCR3	60.4	0.0
604	GHBUMWHHZFGRDI-AWEZNQCLSA-N	COc1cc(cc(c1)C2=NC@HCc3cc(OC)c(cc23)OC)OC	Phosphodiesterase III Inhibitors;Phosphodiesterase IV Inhibitors;Nucleoside-Diphosphate Kinase Inhibitors;“Phosphodiesterase III Inhibitors;Phosphodiesterase IV Inhibitors;Nucleoside-Diphosphate Kinase Inhibitors”	PDE2A,NME1,NME2	66.5	0.0
605	UPABQMWFWCMOFV-UHFFFAOYSA-N	C(Cc1ccccc1)NCc2ccccc2		FARS2	46.2	0.3
606	DXUDLEHAROCUHM-KYJUHHDHSA-N	CC(=O)NC@@HC(=O)NC2(CCCCC2)C(=O)NC@@HC(=O)NCCCc4c(O)ccc3ccccc34		GRB2	75.7	0.0
607	QBAGBBYBQAYFBT-XDHOZWIPSA-N	COC(=O)NCCSSCCNC(=O)/C(/Cc1ccc(O)c(Br)c1)=N/O	Histone Deacetylase (HDAC) Inhibitors	HDAC9,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	66.7	0.0
608	PXXYOLIWFSWZNP-UHFFFAOYSA-P	COc5cc6CCN+(C)C7Cc1ccc(O)c(c1)Oc2cc3c(cc2OC)CCN+(C)C3Cc4ccc(cc4)Oc(c5O)c67	“Relaxant;nicotinic acetylcholine receptor antagonist”;Relaxant;nicotinic acetylcholine receptor antagonist	CHRNA2	75.5	0.0
609	SUDAHWBOROXANE-SECBINFHSA-N	OCC@@HCONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F	MEK Inhibitor	MAP2K3,MAP2K5,MAP2K6	64.8	0.0
610	BMGQWWVMWDBQGC-IIFHNQTCSA-N	CO[C@@H]1C@@HN(C)C(=O)c9ccccc9	Inhibitors of Signal Transduction Pathways;Flt3 (FLK2/STK1) Inhibitors;Protein Kinase C (PKC) Inhibitors;Angiogenesis Inhibitors	FLT3,PRKCQ	99.0	1.8
611	GYRDYYGMGMDTQH-UHFFFAOYSA-N	O=C(CNCc1ccccc1Br)N(c2ccccc2)c3ccccc3	GRM7 agonist	GRM7	55.8	0.0
612	OOGJQPCLVADCPB-HXUWFJFHSA-N	CC(C)N(CCC@Hc2cc(C)ccc2O)C(C)C	Muscarinic M3 Antagonists	CHRM3,CHRM4,CHRM5	74.0	0.0
613	VVWGPQZBDQVQRC-RMKNXTFCSA-N	O=C(/C=C/c1cncc(F)c1)C3C(=O)Nc2ccc(Cl)cc2C=3c4ccccc4	EIF4G gene inhibitor	EIF4G1	33.8	1.0
614	PTWUMGQRIORASC-UHFFFAOYSA-N	O=C(Nc1ccc(Cl)c(c1)C(F)(F)F)Nc2ccc(Br)cc2C3NN=NN=3	Bone Resorption Inhibitors;ClC-7 Channel Blockers	CLCN7	63.2	0.0
615	ZFLJHSQHILSNCM-UHFFFAOYSA-N	C1CCC(CC1)Nc4nc(Nc2ccc(cc2)N3CCOCC3)nc5NC=Nc45	Aurora-B (ARK2) Kinase Inhibitors;Antimitotic Drugs;Aurora-A (ARK1) Kinase Inhibitors;Adenosine A3 Antagonists;Differentiation Inhibitors	ADORA3,AURKA,AURKB	68.1	0.0
616	FUGQNAUKABUDQI-UHFFFAOYSA-N	CC(C)C2=Cc1c(ncnc1S2)N3CCN(CC3)C4=NCC(C)(C)S4	Inhibitor of MEN1 (Menin);MEN1 inhibitor	MEN1	18.5	12.5
617	QWJLSBVZIPARSG-UHFFFAOYSA-N	COC(=O)C1C(C)=C(C)SC=1NC(=O)CC2SC(=N)NC2=O	Secreted Frizzled-related Protein-1 (SFRP-1) Inhibitors	SFRP1	74.6	0.0
618	ATSUJKLLCSXMLV-BUHFOSPRSA-N	ONC(=O)/C=C/c4ccc(CNCCN3c1ccccc1c2ccccc23)cc4	Histone Deacetylase (HDAC) Inhibitors	HDAC9,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	5.4	22.5
619	IJHSPFFWIXGDBB-UHFFFAOYSA-N	OCC(=O)NC4CCN(Cc1ccc(cc1)OC3=Nc2ccccc2S3)CC4	Leukotriene A4 Hydrolase Inhibitors	LTA4H	55.8	0.0
620	OESNKOKTKJVMIR-WSBQPABSSA-N	CC(C)(C#N)NC(=O)[C@H]3CC[C@H]4[C@@H]2CC[C@H]1NC(=O)C=C[C@]1(C)[C@H]2CC[C@]34C	Steroid 5alpha-Reductase Inhibitors	SRD5A1,SRD5A2	69.8	0.0
621	HSZIWISHLSFWJO-PRABLTMGSA-N	O=C(NC@@H/C=C/S(=O)(=O)c2ccccc2)C@HNC(=O)N4CCOCC4	Cysteine Protease Inhibitors	CTSS	67.4	0.0
622	ZUIQDOUMMXDZTF-UHFFFAOYSA-N	CCN4c1ccc(C#N)cc1N=C(c2ccc(C(O)=O)c(F)c2)c3cc5c(cc34)C(C)(C)CCC5(C)C	Retinoid RXRalpha Antagonists	RXRA	68.8	0.0
623	WPHXYKUPFJRJDK-AHWVRZQESA-N	COc5cccc(CN(C(=O)CC(C)(C)C)[C@H]4CC@@HN(Cc3cc2OCOc2cc3)C4)c5	Smo Receptor Antagonists;Hedgehog Signaling Inhibitors;“Smo Receptor Antagonists;Hedgehog Signaling Inhibitors”	PTCH1,SHH,SMO,IHH,DHH	63.0	0.0
624	FNTVKQKNZVAMJI-UHFFFAOYSA-N	O=C3CS(=O)(=O)C(c1ccccc1Cl)c2cc(Cl)ccc2N3	Na+/Ca2+ Exchanger (NCX) Inhibitors	SLC8A2,SLC8A1	64.6	0.0
625	ZSBOMTDTBDDKMP-OAHLLOKOSA-N	CN3C(=O)C=C(N1CCCC@@HC1)N(Cc2ccccc2C#N)C3=O	Dipeptidyl Peptidase IV (CD26;DPP-IV;DP-IV) Inhibitors	DPP4	67.5	0.0
626	PBHDCPWPSOSGGD-UHFFFAOYSA-N	CCN5CCN(Cc1ccc(cc1C(F)(F)F)C(=O)Nc2ccc(C)c(c2)NCc4cnc3NC=Cc3c4OC)CC5	DDR tyrosine kinase receptor inhibitor	DDR1,DDR2	66.8	0.0
627	IKSQCMLJDHRWOA-UHFFFAOYSA-N	C=C=CCNCCCCNCC=C=C	Apoptosis Inducers;Polyamine Oxidase Inhibitors	SMOX	67.2	0.0
628	YNKICMROKLRBAY-UHFFFAOYSA-N	Clc1ccc(cc1)C2=NNc3ccc(cc23)C4NN=NN=4	SAPK1a (JNK2) Inhibitors	MAPK9	61.9	0.0
629	MCUJKPPARUPFJM-UWCCDQBKSA-N	N[C@@H]1CCCN(C1)c3c(/C=C2(=O)NC\2=O)cccc3c4ccccc4	PIM1, PIM2 and PIM3 inhibitor	PIM1,PIM2,PIM3	63.6	0.0
630	VPHPQNGOVQYUMG-UHFFFAOYSA-N	COc1cccc(n1)N(C)C(=S)Oc3ccc2CCCCc2c3	Fungal Squalene Monooxygenase Inhibitors	SQLE	64.3	0.0
631	MPHPHYZQRGLTBO-UHFFFAOYSA-N	CCCC1C(=O)N2N(C1=O)c3cc(C)ccc3N=C2N(C)C	Xanthine Oxidase Inhibitors;Non-Steroidal Antiinflammatory Drugs	XDH	56.9	0.0
632	VGPDHSJTCIECIM-QFQXNSOFSA-N	C[N@@+]2(CCCc1ccccc1)CCCC@HOC(=O)C(O)(C3=CC=CS3)C4=CC=CS4	Muscarinic M1 Antagonists;Muscarinic M2 Antagonists;Muscarinic M3 Antagonists	CHRM3	58.2	0.0
633	LWJKSVUJZBEXCH-UHFFFAOYSA-N	O=C(Nc1cnc(cn1)c2cc(ccc2Cl)C(F)(F)F)c3c(F)cccc3F	Calcium Release-Activated Channels (CRAC) Blockers;IL-2 Production Inhibitors	ORAI1	66.6	0.0
634	IZAOBRWCUGOKNH-OAHLLOKOSA-N	CC@HN(c2cc(F)ccc2F)S(=O)(=O)c3ccc(Cl)cc3	gamma-Secretase Inhibitors;Antiamyloidogenic Agents	PSEN1,PSEN2,APH1A,PSENEN,APH1B	64.0	0.0
635	RBTBFTRPCNLSDE-UHFFFAOYSA-N	CN(C)c3ccc2N=C1C=CC(C=C1Sc2c3)=N+C	Nitric Oxide Production Inhibitors;Tau Aggregation Inhibitors	MAPT	12.5	14.4
636	JKGFOIGGPUTHIY-UHFFFAOYSA-N	CC1(C)Cc4c(CO1)c(nc5Sc3c(NCc2cccnc2)ncnc3c45)N6CCOCC6	Phosphodiesterase PDE4A Inhibitors;Phosphodiesterase PDE4B Inhibitors;Phosphodiesterase PDE4D Inhibitors	PDE4A,PDE4B,PDE4D	60.9	0.0
637	UYQMTFOGLFTOSN-UHFFFAOYSA-N	NC(=O)c1ccc(cc1N2CCN(CC2)S(=O)(=O)NC(=O)c3cc(Cl)cc(Cl)c3)C(F)(F)F	Steryl Sulfatase Inhibitors	STS	65.9	0.0
638	MQIMZDXIAHJKQP-UHFFFAOYSA-N	C=Cc1cc(O)cc2N=C(Oc12)c3ccc(O)c(F)c3	Estrogen Receptor (ER) beta Agonists	ESR2	44.8	0.7
639	WUNPTEURMBNIKG-UHFFFAOYSA-N	CCN5CCN(Cc4ccc(NC(=O)c2ccc(c1c(F)c(cc(OC)c1Cl)OC)c3nccnc23)nc4)CC5	FGFR3 gene inhibitor	FGFR3	65.9	0.0
640	AOPOCGPBAIARAV-OTBJXLELSA-N	CCC@@H/C=C/C=C(O)=C=C=C/C@@HCCCC(O)=O	Leukotriene BLT1 Receptor Ligands;Chemokine-like Receptor 1 (CMKLR1, CHEMR23) Ligands	CMKLR1,LTB4R	71.5	0.0
641	JGQBYBXYRUCBQY-UHFFFAOYSA-N	CC6CC(=O)c5c(cc1c(c(O)cc(O)c1c4c(O)cc(O)c3c(O)c2C(=O)CC(C)Oc2cc34)c5O)O6	NOS2 Expression Inhibitors;Phosphodiesterase Inhibitors	NOS2	53.2	0.0
642	WUADCCWRTIWANL-UHFFFAOYSA-N	COc1ccc(cc1)C3=COc2cc(O)cc(O)c2C3=O	Androgen Receptor Antagonists;Steroid 5alpha-Reductase Inhibitors;PPARalpha Agonists;PPARgamma Agonists	AR,PPARA,PPARG,SRD5A1,SRD5A2	73.0	0.0
643	IALXIRPKVRUJQO-UHFFFAOYSA-N	OC(=O)c1ccc(cc1)c3cc2cccnc2c(n3)C5C=CC4=NON=C4C=5	Phosphodiesterase IV Inhibitors	PDE4A,PDE2A	74.0	0.0
644	HBOJWAYLSJLULG-UHFFFAOYSA-N	CNCCN1CCC(CC1)OCc2ccccc2	PRMT4/6 inhibitor;PRMT4 and PRMT6 inhibitor	CARM1,PRMT6	75.5	0.0
645	WBYNZQXAAWPAGR-UHFFFAOYSA-N	CC(C)Oc1cc(Cl)ccc1CNC2=CC(=NC3=NC=NN23)c4ccccc4	GPR3 inverse agonist	GPR3	61.6	0.0
646	KJADKKWYZYXHBB-XBWDGYHZSA-N	CC3(C)O[C@@H]2CO[C@@]1(COS(N)(=O)=O)OC(C)(C)O[C@H]1[C@@H]2O3	Carbonic Anhydrase Type II Inhibitors;Kainate Receptor Antagonists;AMPA Receptor Antagonists;“Carbonic Anhydrase Type II Inhibitors;Kainate Receptor Antagonists;AMPA Receptor Antagonists”	CA1,CA2,CA3,CA4,CA5A,CA8,CA11,CA12,CA5B,CA10,GRIA1,GRIA2,GRIA3,GRIA4	66.5	0.0
647	QWBVVOBWTNGNOF-UHFFFAOYSA-N	CC(C)(C)CN5C(CN3C(=O)CC2(CCN(Cc1ccccc1)CC2)C3=O)=Cc4cnc(C#N)nc45	Cathepsin S Inhibitors;Cathepsin K Inhibitors	CTSK,CTSS	69.8	0.0
648	XUWLAGNFLUARAN-CHQNGUEUSA-N	C=CCN(CC=C)C@@HC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC@@HC(=O)NC@@HC(O)=O	delta-Opioid Inverse Agonists	OPRD1	67.7	0.0
649	QSZCDYHTHAAFAW-UHFFFAOYSA-N	COC2=Nc1cccnc1N2C3CC(C3)NC5=Nc4ccccc4S5	Phoshodiesterase 10A Inhibitor	PDE10A	59.9	0.0
650	KXMZDGSRSGHMMK-VWLOTQADSA-N	NC4=NC(Nc2ccc1CCC@@HN3CCCC3)=NN4c7cc6CCCc5ccccc5c6nn7	Axl tyrosine kinase receptor inhibitor	AXL	21.7	4.2
651	JIGIIKUAFNUTGA-UHFFFAOYSA-N	CCCN(CCC)C2CSc1cccc(OCC)c1C2	5-HT1A Receptor Agonists	HTR1A	68.1	0.0
652	TULJLCAZHLOETP-UHFFFAOYSA-N	O=C4C3=C(COCc1ccccc1)N(Cc2cnccn2)C(=O)C=C3NN4c5ccccc5Cl	NADPH Oxidase Inhibitors	NOX1,NOX4	64.5	0.0
653	KPTMSQHTGZMEFU-UHFFFAOYSA-N	COc1cc(cc(c1)C(=O)NNC(=O)Nc2cccc3ccccc23)OC	GPR139 agonist;Drugs Acting on Orphan G-Protein Coupled Receptors (GPR)	GPR139	79.7	0.0
654	VGIQUSQBXZXBGW-UHFFFAOYSA-N	CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)CN4C=C(CC3C=NN(C)C=3)C(=O)N=C4SCc5ccc(F)cc5	Lipoprotein Associated Phospholipase A2 (Lp-PLA2) Inhibitors;Signal Transduction Modulators	PLA2G7	68.9	0.0
655	UULIGRNKXHCLQN-WGSAOQKQSA-N	Nc5nc(NC[C@@H]3CCC@@HCC3)nc4ccccc45	NPY5R antagonist;Neuropeptide Y5 (NPY Y5) Antagonists;Reduced Feeding in mice	NPY5R	70.4	0.0
656	XVWPFYDMUFBHBF-CLOONOSVSA-N	COC(=O)C@HNC(=O)c1ccc(cc1c3cccc2ccccc23)NCC@@HCS	Farnesyl Transferase Inhibitors;Geranylgeranyl Transferase Type I (GGTase-I) Inhibitors	FNTA,PGGT1B	53.5	0.0
657	XMBSZPZJLPTFMV-UHFFFAOYSA-N	CC1=NN(C)C(C)=C1NS(=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4	N-Myristoyltransferase Inhibitors	NMT1	47.6	0.0
658	IAYGCINLNONXHY-LBPRGKRZSA-N	NC(=O)NC1C=C(SC=1C(=O)N[C@H]2CCCNC2)c3cccc(F)c3	Checkpoint Kinase 1 (Chk1) Inhibitors;Checkpoint Kinase 2 (Chk2) Inhibitors;DNA Repair Inhibitor	CHEK1,CHEK2	52.1	0.0
659	DRCHYIQEOVOYNJ-RDGATRHJSA-N	Cc3cccc(CC@HC(=O)NC@HCOCc2ccc(F)c(c2)C(O)=O)c3	Cathepsin B Inhibitors	CTSB	73.7	0.0
660	WRNXUQJJCIZICJ-UHFFFAOYSA-N	Cc1ccccc1C(=O)Nc2ccc(cc2)C(=O)N4CCCC(c3ccccc34)N(C)C	Vasopressin (AVP) V2 Antagonists	AVPR2	53.0	0.6
661	PNYRDVBFYVDJJI-UHFFFAOYSA-N	CC5=CN(CCN1CCN(CC1)c2ccccc2c3cc(C#N)cc(c3)C(=O)NCCCN4CCCC4)c6ccccc56	SMYD2 / KMT3C;SMYD2 gene inhibitor	SMYD2	53.2	0.0
662	FASLEVZZILWGJD-UHFFFAOYSA-N	COc1cc(ccc1N+=O)c4cc3Nc2ccc(cc2NC(=O)c3cc4)C(C)(C)C(=O)Nc5ccc(cc5)N6CCOCC6	Inhibitors of Signal Transduction Pathways;Checkpoint Kinase 1 (Chk1) Inhibitors	CHEK1	53.3	0.0
663	UUDYZUDTQPLDDP-UHFFFAOYSA-N	OC(=O)c1cc(C(O)=O)c(cc1NC(=O)c2ccccc2)NC(=O)c3ccccc3	iGluR5 (GluK5) Antagonists	GRIK1	57.2	0.0
664	IOUVKUPGCMBWBT-QNDFHXLGSA-N	OC[C@H]3OC@@H C@H C@@H[C@@H]3O	SGLT-1 Inhibitors;SGLT-2 Inhibitors	SLC5A1,SLC5A2	66.0	0.0
665	YMFDSPVIOOOQTH-HXUWFJFHSA-N	CN1CCN(CC1)c2cc(nc(n2)C(F)(F)F)N3CCCC@HC(=O)NCCc4ccc(C#N)cc4	GPBAR1 agonist	GPBAR1	61.4	0.0
666	GEPYBHCJBORHCE-SFHVURJKSA-N	COc5ccc(CCC2=Nc1cc(ccc1N2CC@HN3CCOCC3)C4C(C)=NOC=4C)cc5Cl	CREBBP / CBP / KAT3A;N-Ac Lysine competitive CREBBP inhibitor	CREBBP,EP300	60.4	0.0
667	RLJFTICUTYVZDG-UHFFFAOYSA-N	CSc3ccc2Sc1ccccc1CC(c2c3)N4CCN(C)CC4		HTR1E,HTR1F	47.7	0.0
668	NRJSHVPDELFHKB-UHFFFAOYSA-N	CCc2cc1cc(OCCO)c(cc1c(n2)c3cc(cc(c3)OC(C)C)OC(C)C)OC	Phosphodiesterase IV Inhibitors	PDE4A,PDE4B,PDE4D	60.6	0.0
669	JDJGAAQTPZJIDZ-UHFFFAOYSA-P	C[n+]2cccc1cc(ccc12)NC(=O)c3cccc(c3)C(=O)Nc5ccc4c(ccc[n+]4C)c5	Telomerase Inhibitors;DNA G-quadruplex (G4) Ligands	TERT	28.1	4.8
670	UFSKUSARDNFIRC-UHFFFAOYSA-N	Cc4ccc(NC(=O)C1(CC1)c3ccc2OC(F)(F)Oc2c3)nc4c5cccc(c5)C(O)=O	Specific stabilization of CFTR MSD1, specifically TMD1.	CFTR	54.8	0.0
671	JAXBMKIHTZGIMY-FMQCOBDLSA-N	C[C@H]7CN(CC[C@@]1(O)CCC@@HNC(=O)C3=Cc2c(cccc2N3)OCC4=COc5cc(ccc45)OCC6CC6)CC[C@@H]7O	Chemokine CCR2 (MCP-1 Receptor) Antagonists;Chemokine CCR5 Antagonists	CCR5,CCR2	54.8	0.0
672	BLAFVGLBBOPRLP-UHFFFAOYSA-N	O=C(Nc1cccc(c1)C(F)(F)F)c2ccccc2NCc3ccncc3	VEGFR-2 (FLK-1/KDR) Inhibitors;Inhibitors of Signal Transduction Pathways;VEGFR-3 (FLT4) Inhibitors;Angiogenesis Inhibitors	FLT4,KDR	71.6	0.0
673	UCYSSYGGXOFJKK-UHFFFAOYSA-N	CCc1c(cnc(N)c1c2ccc(O)cc2)c3ccc(nc3)C(=O)NC		USP7	78.5	0.0
674	MXGWDBFUMHUPTG-SKZNYKRCSA-N	COc5cccc6NC=C(C[C@@H]4NC(=O)C@HNC(=O)C3=CSC(=N3)C@@HNC(=O)CN(C)C(=O)C(=C)NC(=O)C@@HNC(=O)CNC4=O)c56	GFM1 inhibitor;Apoptosis Inducers;Proteasome Inhibitors	GFM1	80.5	0.0
675	SDHXQALTNKXTMI-UHFFFAOYSA-N	Oc1cc(O)c(cc1Cc2ccc(F)cc2)C(=O)N4Cc3ccccc3C4		HSP90B1	81.3	0.0
676	WWQTWEWAPUCDDZ-QGZVFWFLSA-N	CC@@Hc4ccccc4Cl	LPAR1 antagonist	LPAR1	60.7	0.0
677	DRLFMBDRBRZALE-UHFFFAOYSA-N	COc2ccc1NC=C(CCNC(C)=O)c1c2	Antioxidants;Apoptosis Inducers;Free Radical Scavengers;NOS2 Expression Inhibitors;TH Expression Enhancers	MTNR1A,MTNR1B	70.7	0.0
678	IGMSBHBHVCLQBH-UHFFFAOYSA-N	C1CCC(CC1)Nc2cc(ccn2)c4nc(c3ccncc3c4c5ccccc5)N6CCNCC6	PKD inhibitor	PRKD1	55.9	0.0
679	BLGXFZZNTVWLAY-SCYLSFHTSA-N	COC(=O)[C@H]5C@@HCC[C@H]4CN3CCC2c1ccccc1NC=2[C@@H]3C[C@@H]45	alpha2-Adrenoceptor Antagonists	ADRA2A,ADRA2C,HTR1E	73.2	0.0
680	COUMZXFUZDBRCZ-UHFFFAOYSA-N	COc5ccc(CN4C=NC3C2=NC(=O)N(Cc1ccc(cc1)OC)C2=NC=NC=34)cc5	DDX3X gene inhibitor	DDX3X	60.4	0.0
681	CTESJDQKVOEUOY-UHFFFAOYSA-N	N#CC4C(=O)NC3SC=C(c1ccc(cc1)c2ccccc2O)C=3C=4O	AMP-Activated Protein Kinase (AMPK) Activators	PRKAA1,PRKAA2,PRKAB1	71.8	0.0
682	ONDYALNGTUAJDX-UHFFFAOYSA-N	COc1cccc3c1C(O)=C(C(=O)N(C)c2ccc(cc2)C(F)(F)F)C(=O)N3C	S100A9 Inhibitors;Histone Deacetylase 4 (HDAC4) Inhibitors	S100A9,HDAC4	65.9	0.0
683	HJORMJIFDVBMOB-UHFFFAOYSA-N	COc1ccc(cc1OC2CCCC2)C3CNC(=O)C3	Phosphodiesterase IV Inhibitors	PDE4C,ENPP4	70.6	0.0
684	QOYHHIBFXOOADH-UHFFFAOYSA-N	O=C2NCN(c1ccccc1)C25CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC5	Dopamine D2 Antagonists	DRD2,HTR1E,HTR1F	60.0	0.0
685	PIZJXFFDKNDZOC-UHFFFAOYSA-N	CN1CCN(CC1)C3C=NN(c2ccc(Cl)cc2)C(=O)C=3Oc4ccc(cc4)c5ccccc5	Protein-Lysine 6-Oxidase Inhibitors	LOX	66.2	0.0
686	YFIAGILPWYUJOO-UHFFFAOYSA-N	CCCC(=O)Nc1cccc(c1)c5nc(Nc3cc2C=NNc2cc3)c4cc(ccc4n5)OCCN6CCC(O)C6	Inhibitors of Signal Transduction Pathways;Rho Kinase 1 (ROCK 1;p160-ROCK) Inhibitors;Rho Kinase 2 (ROCK 2;ROCKalpha) Inhibitors	ROCK2	54.2	0.0
687	OVZWUDZIAAHNFG-HXUWFJFHSA-N	CN(C(=O)Cc1ccccc1)C@Hc3ccccc3		CYP2D6	75.6	0.0
688	MLCQSMIPJLUCJS-PXDATVDWSA-N	O[C@@H]1CCN(C1)c2nccc(n2)c3cccc(n3)C4=CN=C5C=CC(=NN45)N6CCC[C@@H]6c7cccc(F)c7	TRKA Inhibitors;ALK Inhibitors;TRKB Inhibitors	ALK,NTRK1,NTRK2	76.1	0.0
689	GHBUPSVATJKTRR-UHFFFAOYSA-N	CNC(=O)CCC3C=C(c1ccc(cc1)c2ccc(cc2)C(F)(F)F)N(N=3)c4ccc(cc4)N5CCNCC5		ILK	66.6	0.0
690	KQGPQDMPQIWCMX-UHFFFAOYSA-N	S=C1NC=C(N1)c2ccncc2	Histone Deacetylase 8 (HDAC8) Inhibitors	HDAC8	72.9	0.0
691	UIHKDOBBVHGTAQ-UHFFFAOYSA-N	CCN2C(=O)CC1(CCN(C)CC1)C2=O	Muscarinic Agonists	CHRM1	74.7	0.0
692	IZLRMTJLQCLMKF-UHFFFAOYSA-N	COc1ccc(cc1OC)C(=O)N2CCCc3cc(ccc23)C4=NNC(=O)SC4C	Calcium Sensitizers;Phosphodiesterase PDE3 Inhibitors	PDE3A,PDE3B,ENPP3	62.4	0.0
693	DHSUYTOATWAVLW-WFVMDLQDSA-N	CC1(C)C[C@@H]1C(=O)N/C(=C(N)C(O)=O)/C(O)=O	Dehydropeptidase I Inhibitors	DPEP1	61.7	0.0
694	BQDUNOMMYOKHEP-UHFFFAOYSA-N	CN1N=CN=C1COC3=NN2C(=NN=C2C=C3C(C)(C)C)c4cc(F)ccc4F	GABA(A) BZ Site Receptor Agonists;GABA(A) BZ Site Receptor Antagonists	GABRA2,GABRA3	59.0	0.0
695	POOOQPHNOURAEX-UHFFFAOYSA-N	Clc1ccc(cc1)C2=CN4C(=N2)Sc3ccccc34	STAT-6 Inhibitors	STAT6	53.7	0.0
696	SPMXWAZPSFLJAG-UHFFFAOYSA-N	c1cncc(c1)C(C2=CNc3ccccc23)C4=CNc5ccccc45	MMP-8 (Neutrophil Collagenase) Inhibitors	MMP8	60.2	0.0
697	LBPUIWQYAGTBDC-LOSJGSFVSA-N	COCCCCC5(CNC(=O)[C@@H]1CNCC@@HNS(=O)(=O)c2ccc(C)cc2)c3ccccc3Oc4ccccc45	Renin Inhibitors	REN	60.5	0.0
698	MJRGSRRZKSJHOE-UHFFFAOYSA-N	CC3=NOC(NS(=O)(=O)c1cccc2c(cccc12)N(C)C)=C3C	EDNRA antagonist;Endothelin ETA Receptor Antagonists	EDNRA	59.5	0.0
699	YKPUWZUDDOIDPM-VURMDHGXSA-N	COc1cc(CNC(=O)CCCC/C=C(C)C)ccc1O	TRPV1 (Vanilloid VR1 Receptor) Agonists	TRPV1	65.7	0.0
700	IHLWXZNPOVMUFQ-UHFFFAOYSA-N	CC(=O)NCCc1ccc(O)c(c1)c4c(O)c3C(=O)c2c(cc(O)c(C(O)=O)c2C(O)=O)C(=O)c3c(O)c4O	Direct competitive inhibitor of DNMT1	DNMT1	58.9	0.0
701	DWGPHWOSZWVQQI-YDWXAUTNSA-N	OC(=O)/C=C/c1ccc(cc1)C2NC=NC=2c3ccc(/C=C/C(O)=O)cc3		PTPRC	51.4	0.0
702	PHVGLTMQBUFIQQ-UHFFFAOYSA-N	CNCCC=C2c1ccccc1CCc3ccccc23	K(ir) 4.1 Blockers	KCNJ10	70.7	0.0
703	INVTYAOGFAGBOE-UHFFFAOYSA-N	Nc1ccccc1NC(=O)c3ccc(CNC(=O)OCc2cccnc2)cc3	HDAC1/3;Wnt pathway agonist;Histone deacetylase-1 inhibitor;Histone deacetylase-2 inhibitor	HDAC1,HDAC2,HDAC3	34.6	5.4
704	NBMBIEOUVBHEBM-UHFFFAOYSA-N	CCN(Cc1ccccc1)C(=O)CN3C(=O)N(C)c2cnc(nc23)c4ccccc4	Peripheral Benzodiazepine Receptor (PBR) Ligands	TSPO	69.7	0.0
705	RJKFOVLPORLFTN-LEKSSAKUSA-N	CC(=O)[C@H]3CC[C@H]4[C@@H]2CCC1=CC(=O)CC[C@]1(C)[C@H]2CC[C@]34C	Progesterone Receptor Agonists	ALPI,ALPL,ALPP,PGR	70.8	0.0
706	NCRSWJPOFRASIF-HMMYKYKNSA-N	C/C3/CC(C)C(=O)NC(C)C(=O)N(C)C(CC1=CNc2ccccc12)C(=O)NC(CC(=O)OC(C)C(C)/C=3)c4ccc(O)cc4	Actin stabilizer	ACTB	76.9	0.0
707	HTTJCVMWSJWZID-UHFFFAOYSA-N	Cc1ccnc(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(c4cccnc4)c5ccccc5	CCR5 antagonist	CCR5	59.3	0.0
708	YASBOGFWAMXINH-JSGCOSHPSA-N	CN4CC[C@H]3CN2CCc1cccc(c12)[C@H]3C4	5-HT2B Antagonists;5-HT2C Antagonists	HTR2B,HTR2C	65.0	0.0
709	SRVXSISGYBMIHR-UHFFFAOYSA-N	CC1=CN=C(S1)C(CC(O)=O)c2cc(Cl)cc(c2)c3cccc(CC(N)=O)c3	Cathepsin A inhibitor	CTSA	63.0	0.0
710	LGGNGJGQVBUVOE-UHFFFAOYSA-N	C#CCOCCOCCOCCOCCOc1ccc(cc1)c2ccc(cc2)OS(=O)(=O)F	CRABP2 inhibitor	CRABP2	37.8	1.9
711	YOGVFFRGTMXMRZ-UHFFFAOYSA-N	CC(C)COC1CCN2CC1OC2=O	Cathepsin B Inhibitors	CTSV	69.7	0.0
712	GZGLPBNOIFLLRE-UHFFFAOYSA-N	COc2cccc3nc(nc(NN1C(=O)C=C(C)C1=O)c23)C4=CC=CS4	IKK-2 (IKK-beta) Inhibitors;Flt3 (FLK2/STK1) Inhibitors	CHUK,FLT3,IKBKB,IKBKG	66.5	0.0
713	IIQUYGWWHIHOCF-UHFFFAOYSA-N	OCCNC(=O)c1cccc(c1)c3cc(Nc2ccc(cc2)OC(F)(F)F)ncn3	Inhibitors of Signal Transduction Pathways;Bcr-Abl Kinase Inhibitors;“Inhibitors of Signal Transduction Pathways;Bcr-Abl Kinase Inhibitors”	ABL1,BCR,ABL2	72.6	0.0
714	GXJABQQUPOEUTA-RDJZCZTQSA-N	CC(C)CC@HB(O)O	Proteasome inhibitor;Proteasome Inhibitors;Apoptosis Inducers;Caspase 3 Activators;NF-kappaB (NFKB) Activation Inhibitors	CASP3,CTRB1,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMB1,PSMB2,PSMB3,PSMB4,PSMB5,PSMB6,PSMB7,PSMB8,PSMB9,PSMB10,PSMC3,PSMC5,PSMD1,PSMD2,PSMD3,PSMD4,PSMD7,PSMD8,PSMD11,PSMD13,CTRC,PSMB11,PSMA8	38.6	2.2
715	WQAGVQVBDHOHRD-UHFFFAOYSA-N	CC3=CNc4ncnc(c1ccc(cc1)NC(=O)N(CCO)c2ccccc2)c34	Limk1 inhibitor	LIMK1	60.3	0.0
716	JZALJKMCUUXBKR-UHFFFAOYSA-N	O=C1NC(=S)NC(=O)C1=CC3=Cc2ccccc2N3	Histone Deacetylase SIRT2 Inhibitors;SIRT1 gene inhibitor	SIRT2,SIRT1	66.1	0.0
717	APARDBNFWVLXJI-UHFFFAOYSA-N	COc4cc(CN(CC(=O)NCc1ccccc1Cl)S(=O)(=O)c3ccc(CN2CCN(C)CC2)cc3)ccc4OCC(C)C	BDKRB1 antagonist;Non-Opioid Analgesics	BDKRB1	65.5	0.0
718	ROSNVSQTEGHUKU-UHFFFAOYSA-N	ONC(=O)C3(CS(=O)(=O)c1ccc(cc1)Oc2ccc(Cl)cc2)CCOCC3	MMP-12 (Macrophage Elastase) Inhibitors;MMP-13 (Collagenase 3) Inhibitors;MMP-14 (Membrane-Type Matrix Metalloproteinase 1) Inhibitors;MMP-2 (Gelatinase A) Inhibitors;MMP-3 (Stromelysin 1) Inhibitors;MMP-8 (Neutrophil Collagenase) Inhibitors;MMP-9 (Gelatinase B) Inhibitors;“MMP-12 (Macrophage Elastase) Inhibitors;MMP-13 (Collagenase 3) Inhibitors;MMP-14 (Membrane-Type Matrix Metalloproteinase 1) Inhibitors;MMP-2 (Gelatinase A) Inhibitors;MMP-3 (Stromelysin 1) Inhibitors;MMP-8 (Neutrophil Collagenase) Inhibitors;MMP-9 (Gelatinase B) Inhibitors”	MMP14,MMP11,MMP15,MMP16,MMP17,MMP19,MMP23A,MMP20,MMP27,MMP28,MMP21	64.6	0.0
719	NAPHUBPIUWHFCT-UHFFFAOYSA-N	NC(CCc1ccccc1)P(O)(O)=O		LAP3	71.0	0.0
720	WRIVUQGWNCNNGS-UHFFFAOYSA-N	O=C(c1ccccc1)C3=COC4c2ccccc2C(=O)C(=O)C3=4	Inhibitors of Signal Transduction Pathways;CDC25A Inhibitors;CDC25B Inhibitors;CDC25C Inhibitors;“Inhibitors of Signal Transduction Pathways;CDC25A Inhibitors;CDC25B Inhibitors;CDC25C Inhibitors”	CDC25C,NOS3	75.6	0.0
721	FFHSQDAETWTILU-UHFFFAOYSA-N	COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)N3CCC(CC3)C(O)=O	NEK2 gene inhibitor	NEK2	69.2	0.0
722	YKPYIPVDTNNYCN-INIZCTEOSA-N	CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c2ccc(cc2)Oc3ccncc3	MMP-2 (Gelatinase A) Inhibitors;MMP-9 (Gelatinase B) Inhibitors;Angiogenesis Inhibitors;“MMP-2 (Gelatinase A) Inhibitors;MMP-9 (Gelatinase B) Inhibitors;Angiogenesis Inhibitors”	MMP2,MMP9,MMP14,MMP11,MMP15,MMP16,MMP17,MMP19,MMP23A,MMP20,MMP27,MMP28,MMP21	65.2	0.0
723	STCVFKBRXOEQRF-YBEGLDIGSA-N	Clc1cccc(Cl)c1/C(=C/N2C=NC=N2)/OC3CCCCCC3	GRM2 antagonist	GRM2	74.4	0.0
724	YVEHAXKUSUDPMN-UHFFFAOYSA-N	CCOc1ccc(cc1)N3C(=Nc2ccc(Cl)cc23)SCc4ccc(Cl)cc4	Free Fatty Acid Receptor 1 (FFAR1;GPR40) Antagonists	FFAR1	75.0	0.0
725	MRMCPDJLTSLWGF-OPXMRZJTSA-N	COc5ccc(CCNC(=O)[C@@H]2[C@H]1C[C@H]1CN2C(=O)NCc4cccc3ccc(Cl)cc34)cc5	Kallikrein 7 Inhibitors	KLK7	61.1	0.0
726	PXXJHWLDUBFPOL-UHFFFAOYSA-N	NC(=N)c1ccccc1		PLG	46.4	0.0
727	KQZKQPCMHFSLEK-ITINGCSBSA-N	CC[C@@H]2NC(=O)C@HN(C)C(=O)C@HN(C)C(=O)C@HN(C)C(=O)C@HN(C)C(=O)C@@HNC(=O)C@HNC(=O)C@HN(C)C(=O)C@@HC(C)C	Cyclophilin inhibitor	PPIA,PPIB,PPID	69.7	0.0
728	XXLAEKOWCYJOKK-UHFFFAOYSA-N	Oc1cccc(c1)c3nc(c2SC=Cc2n3)N4CCOCC4	Phosphatidylinositol 3-Kinase alpha (PI3Kalpha) Inhibitors;Phosphatidylinositol 3-Kinase beta (PI3Kbeta) Inhibitors	PIK3C2B	69.1	0.0
729	BTNHEVIVMWRJSQ-CGAIIQECSA-N	[O-][N+](=O)c4ccc(CN2C(=O)C(CCc1ccccc12)NC@@HC(O)=O)cc4	Angiotensin AT2 Antagonists	AGTR2	67.6	0.0
730	RYMZZMVNJRMUDD-HGQWONQESA-N	CCC(C)(C)C(=O)O[C@H]2CC@@HC=C3C=CC@H C@H[C@@H]23	HMG-CoA Reductase Inhibitors;HDL-Cholesterol Increasing Agents	CES1,HMGCR	68.9	0.0
731	ACPOUJIDANTYHO-UHFFFAOYSA-N	O=C2c1ccccc1C3=NNc4cccc2c34	AP-1 Inhibitors;Inhibitors of Signal Transduction Pathways;Leucine-Rich Repeat Kinase 2 (LRRK2;Dardarin) Inhibitors;SAPK1a (JNK2) Inhibitors;SAPK1b (JNK3) Inhibitors;SAPK1c (JNK1) Inhibitors;“AP-1 Inhibitors;Inhibitors of Signal Transduction Pathways;Leucine-Rich Repeat Kinase 2 (LRRK2;Dardarin) Inhibitors;SAPK1a (JNK2) Inhibitors;SAPK1b (JNK3) Inhibitors;SAPK1c (JNK1) Inhibitors”	MAPK8,MAPK9,MAPK10,MAP2K4,TTK,FLT3,GAK,CDK16,AAK1,BMP2K	50.8	0.0
732	YUJFUSDUQKTNNX-UHFFFAOYSA-N	Cc4cccc5C(CC1C(=O)N(CCCCCN)C(=O)N1S(=O)(=O)c2cc(C(=O)N(C)C)c(cc2)Oc3cc(Cl)c(O)cc3)=CNc45	SSTR2 agonist	SSTR2	37.1	2.8
733	IBQJWZNNSYUOII-UHFFFAOYSA-N	N#CC2=C(NC(=S)NC(=O)c1ccccc1)SC3CCCCC2=3	Serotonin Antagonists	HTR1A	65.5	0.0
734	CFOOTBBXHJHHMT-UHFFFAOYSA-N	CC(C)N1CCC(CC1)(c2ccccc2)c3ccccc3		CYP2D6	70.7	0.0
735	QBKSWRVVCFFDOT-UHFFFAOYSA-N	CC(C)c2c1cc(C)c(c(O)c1c(C=O)c(O)c2O)c3c(C)cc4c(c3O)c(C=O)c(O)c(O)c4C(C)C	Apoptosis Inducers;11beta-Hydroxysteroid Dehydrogenase (11beta-HSD) Inhibitors;Antimitotic Drugs;Bcl-xl Inhibitors;Steroid 5alpha-Reductase Inhibitors	BCL2L1,AKR1A1,HSD11B1,SRD5A1,SRD5A2	54.9	0.0
736	WTQWDNIIFGEBSZ-WGBDABJCSA-N	C[C@H]2CCCC[C@H]1C(=O)C=CC@H[C@@H]1CC(=O)O2	tat Inhibitors;bacterial DNA Primase Inhibitors	PRIM1	65.8	0.0
737	TZZISDZOBASIEO-UHFFFAOYSA-N	CC(C)N4C=C(c2ccnc(Nc1cc(ccc1C)C(N)=O)n2)c3ccncc34	NFkappaB-inducing kinase (NIK;MAP3K14) Inhibitors	MAP3K14	44.2	1.3
738	TWWFAXQOKNBUCR-UHFFFAOYSA-N	O=C(Cc1ccccc1)NC3=Nc2ccc(Cl)cc2C4=NC(=NN34)C5=CC=CO5	ADORA3 antagonist	ADORA3	62.4	0.0
739	MCECSFFXUPEPDB-UHFFFAOYSA-N	CC(C)c2cc1NC(=O)N(NS(C)(=O)=O)C(=O)c1cc2C3=CC=NN3C	AMPA Antagonists	GRIA1	72.4	0.0
740	SDUQYLNIPVEERB-QPPQHZFASA-N	NC2C=CN([C@@H]1OC@H C@@HC1(F)F)C(=O)N=2	Ribonucleotide Reductase inhibitor;DNA Damaging Agent	SLC29A1,SLC29A2,RRM1,RRM2,TYMS,SLC29A3	75.0	0.0
741	LYMSPQZKBVKSAH-UHFFFAOYSA-N	NS(=O)(=O)Oc1ccc(cc1)c2ccccc2	Carbonic anhydrase inhibitor	CA1	62.9	0.0
742	OEZAIJNKVSSLFH-QZHFEQFPSA-N	CCC@HCOc1ccc(cc1)C@HNC(=O)[C@H]2C[C@@H]2C3=CC=CS3	GPR88 agonist	GPR88	72.0	0.0
743	ULDXWLCXEDXJGE-UHFFFAOYSA-N	NC1(CCC1)c2ccc(cc2)c5nc4C=CN3C(=O)NN=C3c4cc5c6ccccc6	Protein Kinase B (PKB/Akt) Inhibitors;AKT inhibitor	AKT1,AKT2,AKT3	56.1	0.0
744	XPRDUGXOWVXZLL-UHFFFAOYSA-N	COc1cccc(c1)c3ccc(NC(=O)C2CCCC=2C(O)=O)c(F)c3	Anti-IL-17;Dihydroorotate Dehydrogenase (DHODH) Inhibitors	DHODH	62.2	0.0
745	PIROHBFQHMKAPE-UHFFFAOYSA-N	CNc4nc1ccccc1c(NCc2ccc(cc2)NC(=O)c3ccc(Cl)nc3)n4	beta-Catenin Inhibitors	CTNNB1,TCF4	9.2	18.5
746	DANYIYRPLHHOCZ-UHFFFAOYSA-N	COc1ccc(cc1)C3=CC(=O)c2c(O)cc(O)cc2O3	Xanthine Oxidase Inhibitors;Melanin Inhibitors	XDH	77.7	0.0
747	YLFMCMWKHSDUCT-UHFFFAOYSA-N	Oc1ccc(cc1N3C(=O)Nc2cc(ccc23)C(F)(F)F)C(F)(F)F	Large Conductance K(Ca) 1.1 (BK, maxi K+) Channel Activators	KCNMA1	74.3	0.0
748	YRGYYQCOWUULNF-UHFFFAOYSA-N	Cc1cc(O)nc(O)c1C#N	Uridine Phosphorylase Inhibitors	UPP1	69.1	0.0
749	XOIYZMDJFLKIEI-UHFFFAOYSA-N	NS(=O)(=O)Oc1ccccc1	Carbonic anhydrase inhibitor	CA2	62.5	0.0
750	KKTZALUTXUZPSN-UHFFFAOYSA-N	O=C1C=C(Oc3c1ccc2ccccc23)N4CCOCC4	DNA-PK inhibitor	PRKDC	69.0	0.0
751	WRHJCJHWJSQAHY-UHFFFAOYSA-N	O=C3C2=CNc1ccccc1C2=NN3c4ccccc4	GABA(A) BZ Site Receptor Antagonists;Non-Steroidal Antiinflammatory Drugs;“GABA(A) BZ Site Receptor Antagonists;Non-Steroidal Antiinflammatory Drugs”	GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRG2,GABRG1,GABRG3	68.7	0.0
752	UCKYOOZPSJFJIZ-XVKVHKPRSA-N	OC[C@H]1OC@HN2CCC(O)NC2=O	CDA gene inhibitor	CDA	73.4	0.0
753	GDLIGKIOYRNHDA-UHFFFAOYSA-N	CN(C)CCCN3c1ccccc1CCc2ccc(Cl)cc23	Serotonin Transporter (SERT) Inhibitors	SLC6A4	70.4	0.0
754	IGTAPYSCLKXXSC-UHFFFAOYSA-N	CC(C)Oc1ccc(cc1C#N)C2=NC(=NO2)c3ccc(cc3)C4(N)COC4	Lysophospholipid edg1 (S1P1) Receptor Agonists;Lysophospholipid edg8 (S1P5) Receptor Agonists	S1PR1,S1PR5	67.2	0.0
755	DQTMJIUNXVVYJR-IDUWFGFVSA-N	COc1cc(OC)c(cc1/C=C3(O)ccc2C\3=O)OC	17beta-Hydroxysteroid Dehydrogenase (17beta-HSD) Inhibitors	HSD17B1,HSD17B4	62.9	0.0
756	BYTVHKDJAGIKDO-IZLXSQMJSA-N	NO[C@@H]1CCC@@HCC1	Antimetabolites;Ornithine Decarboxylase Inhibitors	ODC1	64.7	0.0
757	UCIVYNVXNNEYDV-KRWDZBQOSA-N	OC(=O)C@HN4Cc3ccccc3C4=O	DNA Methyltransferase 1 (DNMT1) Inhibitors	DNMT1	57.1	0.0
758	FJJLMFGGWNDUMR-SFHVURJKSA-N	COc2ccc1cc(ccc1c2)C@@(C(C)C)C3=CNC=N3	Cytochrome P450 CYP17 (17alpha-Hydroxylase/C17-20 Lyase) Inhibitors	CYP17A1	65.6	0.0
759	DJMHJHDYEXNPEH-UHFFFAOYSA-N	O=C4CN=C(c1ccccc1)C3Oc2ccc(Br)cc2C=3N4	P2X4 Receptor Antagonists	P2RX4	59.7	0.0
760	MVWWLCCKVBTYTD-UHFFFAOYSA-N	Nc2c(O)ccc3C(=O)N(C1CCC(=O)NC1=O)C(=O)c23	CRBN neomorph;E3 ligase inhibitor	CRBN	56.4	0.0
761	PGGINYVNLNKQRD-UHFFFAOYSA-N	CN(C1CC1)c3ncnc4SC2CCCCC=2c34	Known USP14 inhibitor	USP14	70.9	0.0
762	VGKDLMBJGBXTGI-SJCJKPOMSA-N	CN[C@H]2CCC@@Hc3ccccc23	5-HT Reuptake Inhibitors	SLC6A3,SLC6A4	66.3	0.0
763	YILJWHUIUCRKEU-UHFFFAOYSA-N	CCCCC2=Nc1cccnc1N2Cc3ccc(cc3)c4ccccc4C5NN=NN=5	Angiotensin Receptor Antagonists	AGTR1	64.5	0.0
764	WZHKXNSOCOQYQX-FUAFALNISA-N	CC@HC(=O)NC@@HC(=O)NC@HC(=O)NC@@HC(N)=O	GHS Receptor Agonists;Growth Hormone Secretagogues;Melanin Inhibitors	GH1,GHSR	62.4	0.0
765	YYQUWEHEBOMRPH-NYUBLWNDSA-N	CC(C)[C@@H]1NC(=O)C@@HNC(=O)C@HNC(=O)CNC(=O)C@HNC1=O	Integrin binder;Integrin alphavbeta3 (Vitronectin) Antagonists	ITGAV,ITGB3,ITGB5	62.4	0.0
766	WPTTVJLTNAWYAO-KPOXMGGZSA-N	COC(=O)[C@]15CCC(C)(C)C[C@H]1[C@H]4C(=O)C=C3[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]3(C)[C@]4(C)CC5	Angiogenesis Inhibitors;Antiinflammatory Drugs;Apoptosis Inducers;Bcl-2 Inhibitors;Glutathione Reductase (NADPH) Activators;Heme Oxygenase Activators;IKK-1 (IKK-alpha) Inhibitors;NF-kappaB (NFKB) Activation Inhibitors;Nitric Oxide Production Inhibitors;Nuclear Factor, Erythroid Derived 2, Like 2 (Nrf2) Activators;PPARgamma Agonists	KEAP1,IKBKB	41.1	5.0
767	QABUURICQJOWID-MRXNPFEDSA-N	CC[C@@H]1CCCCN1C(=O)c3cnc(Nc2ccc(C)nc2)c(Cl)c3	mgluR5 Antagonists	GRM5	67.2	0.0
768	ULXXDDBFHOBEHA-CWDCEQMOSA-N	CN(C)C/C=C/C(=O)Nc3cc2c(Nc1ccc(F)c(Cl)c1)ncnc2cc3O[C@H]4CCOC4	Irreversible EGFR (HER1;erbB1) Inhibitors;HER2 (erbB2) Inhibitors;Inhibitors of Signal Transduction Pathways	EGFR,ERBB2,ERBB4	22.8	6.2
769	KQNZDYYTLMIZCT-KQPMLPITSA-N	C[C@H]2CCC/C=C/[C@@H]1CC@HC[C@H]1C@H/C=C/C(=O)O2	Apoptosis Inducers;Caspase 3 Activators;Autophagy inducer;“Apoptosis Inducers;Caspase 3 Activators;Autophagy inducer”	ARF1,GBF1,CYTH2,ARFGEF2,ARFGEF1,CYTH1	28.0	6.1
770	OJCKRNPLOZHAOU-MNKIFKDHSA-N	C[C@H]1CC@@HCC@H C@@H/C(/C#N)=C/C=C(OC(=O)CC@H C@@HC1)[C@@H]2CCC[C@H]2C(O)=O	Translation inhibitor;TARS inhibitor;angiogenesis inhibitor	TARS1	39.3	2.4
771	OELFLUMRDSZNSF-BRWVUGGUSA-N	CC(C)[C@@H]1CCC@HC(=O)NC@HC(O)=O	K(ir) 6.2/SUR1 Blockers;Insulin Secretagogues	KCNJ11,ABCC8	79.5	0.0
772	LNMRSSIMGCDUTP-UHFFFAOYSA-N	Cc1ccc(cc1)N2N=C(C=C2NC(=O)NCc3cc(F)ccc3Oc5cc4C=NN(CCO)c4cc5)C(C)(C)C	Tie-2 p38 MAPK dual inhibitor	TEK	53.8	0.0
773	FPVKHBSQESCIEP-JQCXWYLXSA-N	OC[C@H]1OC@HN3C=NC2C@HCNC=NC=23	Antimetabolites;Adenosine Deaminase Inhibitors;“Antimetabolites;Adenosine Deaminase Inhibitors”	ADA,ADAR	73.1	0.0
774	GNMUEVRJHCWKTO-HXUWFJFHSA-N	CC4=NN=C5C@@HN=C(c2ccc(Cl)cc2)C3C(C)=C(C)SC=3N45	N-Ac Lysine competitive BET family inhibitor BRD4	BRD4	51.9	0.0
775	WGFOBBZOWHGYQH-MXHNKVEKSA-N	CCCCC(F)(F)[C@@]2(O)CC[C@@H]1C@@HC(=O)C[C@H]1O2	ClC-2 Channel Activators	CLCN2	76.0	0.0
776	LUZOFMGZMUZSSK-LRDDRELGSA-N	CC(C)[C@H]3C(=O)NC@HCC1=CNc2cccc(c12)N3C	PKC agonist	PRKCA	47.6	0.4
777	AWDORCFLUJZUQS-ZDUSSCGKSA-N	C[C@H]1CNCCCN1S(=O)(=O)c2cccc3cncc(C)c23	ROCK gene inhibitor;PKC Kinase nhibitor	PRKACA,ROCK1,ROCK2	57.9	0.0
778	FFGPTBGBLSHEPO-UHFFFAOYSA-N	NC(=O)N3c1ccccc1C=Cc2ccccc23	Sodium Channel Blockers	SCN5A,SCN10A	62.0	0.0
779	KYHUARFFBDLROH-MOPGFXCFSA-N	CC@HC(O)=O		S1PR1	66.7	0.0
780	QNJVELOLCDKQBN-UHFFFAOYSA-N	CC(C)c1cc(Br)cc(C(C)C)c1O	Nav1.2 (Brain Type II) Sodium Channel Blockers;Nav1.4 (SkM1) Sodium Channel Blockers	SCN2A,SCN4A	72.6	0.0
781	YZRLVRHBPHBXFV-KYJUHHDHSA-N	CN(Cc1ccccc1)C(=O)C@HNC(=O)[C@@H]4CCCN4C6Nc5ccccc5C(=O)N=6	Tachykinin Antagonists	TACR1	75.8	0.0
782	ZOEXTTOBTGLDTJ-CGAIIQECSA-N	Nc4ccc(CN2C(=O)C(CCc1ccccc12)NC@@HC(O)=O)cc4	AGTR2 antagonist	AGTR2	77.3	0.0
783	WQTKNBPCJKRYPA-OAQYLSRUSA-N	CCOc1ccc(cc1)N3C(=Nc2ncccc2C3=O)C@@HN(Cc4cccnc4)C(=O)Cc5ccc(cc5)OC(F)(F)F	Chemokine CXCR3 Antagonists	CXCR3	73.4	0.0
784	DWRVMQXDTOSBGF-MRXNPFEDSA-N	CC(C)(O)C@HCNC(=O)c1cnc(cc1NC2CC2)Nc3ncc(C#N)cc3Cl	interleukin 1 receptor associated kinase 4	IRAK4	75.2	0.0
785	ISHUULBGXOVLLF-UHFFFAOYSA-N	NC1CCN(CC1)c2cccnc2NC(=O)c3nc(cnc3N)c4ncccc4OC(F)(F)F	PKC inhibitor;Kinase inhibitors;“PKC inhibitor;Kinase inhibitors”	PRKCA,PRKCQ,PRKCB,PRKCD,PRKCE	68.3	0.0
786	BTIHMVBBUGXLCJ-OAHLLOKOSA-N	CCC@HNc3nc(NCc1ccccc1)c2N=CN(C(C)C)c2n3	CDK inhibitors	CDK2,CDK5R1,CCNA1,CCNB2,CCNE2,CCNB3	62.6	0.0
787	NTYJJOPFIAHURM-UHFFFAOYSA-N	NCCC1=CN=CN1	NADPH Oxidase Inhibitors;Histamine Receptor Agonists;“NADPH Oxidase Inhibitors;Histamine Receptor Agonists”	NOX3,HRH1,HRH3,NOX1,NOX4	67.0	0.0
788	YHFUDIOQQYJGOQ-UHFFFAOYSA-N	[O-][n+]3ccc(CNc1ccccc1C(=O)Nc2cccc(c2)C(F)(F)F)cc3	Angiogenesis Inhibitors;VEGFR Inhibitors	KDR	70.7	0.0
789	JIBQVJZSWQNHLX-HSZRJFAPSA-N	COc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)c3ccc(F)c(c3)c4cccnc4F	beta-Secretase 1 (BACE1) Inhibitors	BACE1	66.9	0.0
790	XASIMHXSUQUHLV-UHFFFAOYSA-N	CN(C)C(=O)COC(=O)Cc1ccc(cc1)OC(=O)c2ccc(cc2)NC(N)=N	Known Trypsin inhibitor	PRSS1,KLKB1,PLG	69.2	0.0
791	OFQCVYOFPPDYDD-XIFFEERXSA-N	CN(C)CCNC(=O)C1CC[C@]5(C=1)CCN(C(=O)c2ccc(cc2)NC(=O)c3ccccc3F)c4ccccc4C5	Vasopressin (AVP) V1a Antagonists	AVPR1A	70.0	0.0
792	FAZZYPIBZBGQSH-UHFFFAOYSA-N	CCc1cccc3c1N(C)Cc4cc2OCOc2cc34	“AXIN auto-inhibition inhibitor;Wnt pathway activator”;AXIN auto-inhibition inhibitor;Wnt pathway activator	AXIN1,AXIN2	64.4	0.0
793	HMABYWSNWIZPAG-UHFFFAOYSA-N	CNCc1ccc(cc1)C3Nc2cc(F)cc4c2C=3CCNC4=O	Poly(ADP-ribose)polymerase-1 (PARP-1) Inhibitors;Poly(ADP-ribose)polymerase-2 (PARP-2) Inhibitors;DNA Repair Inhibitors	PARP1,PARP2	52.0	0.0
794	KSKRJZMRHSNRBX-UHFFFAOYSA-N	COc1ccc(cc1)N4N=C3c2ccccc2NC=C3C4=O	Benzodiazepine Receptor Agonists;Benzodiazepine Receptor Antagonists	TSPOAP1	61.6	0.0
795	BOWVQLFMWHZBEF-KTKRTIGZSA-N	CCCCCCCC/C=C(=O)NCCO	Glucose-Dependent Insulinotropic Receptor (GDIR, GPR119) Agonists;K(V)4.3 Channel Blockers	KCND3,GPR55,GPR119	53.4	0.0
796	FCCUUXVXNBHGAZ-YLJYHZDGSA-N	CN1C=C(C=N1)c2cc(ccn2)Oc5ccc4N=C(N[C@@H]3CCCC[C@H]3O)Sc4c5	Angiogenesis Inhibitors;CSF1R (c-FMS) Inhibitors	CSF1R	76.7	0.0
797	VXDAVYUFYPFGDX-ATFAPYMMSA-N	CC(=O)N1CC@HC[C@H]1C(=O)NC(CCCNC(N)=N)C(=O)C3=Nc2ccccc2S3	Trypsin Inhibitors;Tryptase Inhibitors	PRSS1,PRSS2,PRSS3,TPSAB1,TPSD1,TPSG1,TPSB2	55.2	0.0
798	RDTVTSXTFYXNSG-HDNDNHAUSA-N	CC(=O)NC@@HC(=O)N[C@@H]5CSSCC@HC(=O)NC@HC(N)=O	SSTR2 antagonist	SSTR2	50.3	0.0
799	YXHLPJQQPOMPGE-UHFFFAOYSA-N	Cc1ccccc1N(C)C(=O)c2ccc(c(c2)N+=O)S(=O)C3=NC=CS3	Calcitonin Gene-Related Peptides (CGRP) Antagonists	CALCRL	44.6	1.1
800	YNLOODBDGBLPCM-UHFFFAOYSA-N	Cc1cc(CCC(O)=O)cc(C)c1C3Nc2cc(ccc2N=3)C(=O)Nc5ccc4ccccc4n5	DGAT1 gene inhibitor	SOAT1,SOAT2,DGAT1	69.4	0.0
801	QECMENZMDBOLDR-AWEZNQCLSA-N	CC3=NN=C4C@HN=C(c1ccc(Cl)cc1)C2C(C)=C(C)SC=2N34	BRD4 gene inhibitor	BRD4	58.1	0.0
802	HDACQVRGBOVJII-JBDAPHQKSA-N	CCOC(=O)C@HNC@@HC(=O)N3C@@HC(O)=O	Angiotensin-I Converting Enzyme (ACE) Inhibitors	ACE	68.4	0.0
803	MDMWHKZANMNXTF-UHFFFAOYSA-N	COC(=O)C1=C(C)NC(C)=C1C(=O)c2ccccc2Cc3ccccc3	Calcium channel stimulator L-type;L-Type Calcium Channel Activators;“Calcium channel stimulator L-type;L-Type Calcium Channel Activators”	CACNA1C,CACNA1D,CACNA1F,CACNA1S	67.1	0.0
804	RUDQZAZYCMBBDU-SECBINFHSA-N	CC@HNC(=O)c1ccc(cc1)C2=NOC(=N2)C(F)(F)F	HDAC4/5	HDAC4	67.9	0.0
805	BEKCHDAUQRKKOP-QFIPXVFZSA-N	Cc1ccccc1CN4C(=N)N(CC@Hc2ccc(Cl)c(Cl)c2)c3ccccc34	small-molecule antogonist of CBX7ChD binding to H3K27me3 when the protein is bound to RNA	CBX7	53.9	0.0
806	WFDHLKUQFQCHKF-UHFFFAOYSA-N	CC(=O)Nc1cccc(c1)c6ccc5N=C(c2cccnc2N)N(c4ccc(CNC(=O)c3cccc(F)c3)cc4)c5n6	allosteric AKT inhbitor	AKT1	72.2	0.0
807	LHVFMWFHUOJTAG-HXUWFJFHSA-N	OC(=O)C@@HNC(=O)c4ccc3C(=O)c2ccccc2C(=O)c3c4		XDH	63.5	0.0
808	GYBXWOPENJVQKE-UFYCRDLUSA-N	CSCCC@HC(=O)NC@@HC(=O)NC@@HC(O)=O	FPR1 antagonist	FPR1	75.5	0.0
809	IQCKJUKAQJINMK-HUBRGWSESA-N	CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2OC@HN4C=C(Br)c3c(N)ncnc34	Dot1L inhibitor	DOT1L	52.1	0.0
810	OGSPWJRAVKPPFI-UHFFFAOYSA-N	NCCCC(O)(P(O)(O)=O)P(O)(O)=O	Protein Tyrosine Phosphatase (PTP) Inhibitors;Farnesyl Pyrophosphate Synthase Inhibitors;“Protein Tyrosine Phosphatase (PTP) Inhibitors;Farnesyl Pyrophosphate Synthase Inhibitors”	FDPS,FDFT1	68.5	0.0
811	CDOVNWNANFFLFJ-UHFFFAOYSA-N	C1CN(CCN1)c2ccc(cc2)C4C=NC3=C(C=NN3C=4)c6ccnc5ccccc56	Activin Receptor Like Kinase 3 (ALK3 BMPR-IA) Inhibitors;Activin Receptor Like Kinase 2 (ALK2 ActR-IA) Inhibitors	ACVR1,BMPR1A,BMPR1B	48.5	6.1
812	WHTVZRBIWZFKQO-UHFFFAOYSA-N	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12	“Thiamine uptake inhibitor;Apoptosis Inducers”;Thiamine uptake inhibitor;Apoptosis Inducers	SLC19A3	59.2	0.0
813	VHDOJOVCAVZTRK-UHFFFAOYSA-N	Nc1ncnc2ccc(nc12)c3cc(F)cc(c3)NC(=O)CN4CCCC4	MAP4K4 inhibitor	MAP4K4	79.3	0.5
814	QPLBGBUETBAFIV-LTOFHGMRSA-N	CC3=CC[C@]14O[C@@]1(C)CC[C@H]2C(CN(C)C)C(=O)O[C@@H]2[C@@H]34	“Inhibitors of Signal Transduction Pathways;Farnesyltransferase (geranylgeranyl pyrophosphate synthase) Inhibitors”;Inhibitors of Signal Transduction Pathways;Farnesyltransferase (geranylgeranyl pyrophosphate synthase) Inhibitors	FNTA	68.0	0.0
815	OBKXEAXTFZPCHS-UHFFFAOYSA-N	OC(=O)CCCc1ccccc1	Apoptosis Inducers;Histone Deacetylase (HDAC) Inhibitors	HDAC3	78.1	0.0
816	HEMJMIZAXNWBAM-PKTZIBPZSA-N	CC[C@@H]1CC@@HN(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3ncc(cn3)C4C=NN(C)C=4	CETP inhibitor	CETP	71.3	0.0
817	QYZOGCMHVIGURT-UHFFFAOYSA-N	CCN(CCO)CCCOc4cc3ncnc(NC2C=C(CC(=O)Nc1cccc(F)c1)NN=2)c3cc4	Aurora-B (ARK2) Kinase Inhibitors;Antimitotic Drugs;Inhibitors of Signal Transduction Pathways;Aurora-C (ARK3) Kinase Inhibitors	AURKC,AURKB	65.1	0.0
818	SMOJVTPALLWLKJ-LJQANCHMSA-N	O=C(NC[C@]2(OC(=O)Nc1ccc(cc12)C3=CC=NN3)C(F)(F)F)c4ccc(F)cc4	Long Chain Fatty Acid Elongase 6 Inhibitor	ELOVL6	57.5	0.0
819	QTPDZKSJOIJEFW-QUCCMNQESA-N	O[C@]2(C#Cc1cccc(Cl)c1)CCCC@HNC(=O)c3cccnc3	mgluR5 Antagonists	GRM5	72.4	0.0
820	YNZXWQJZEDLQEG-UHFFFAOYSA-N	COc3cc1c(nc(nc1N)N2CCN(CC2)C(=O)OCC(C)(C)O)c(OC)c3OC	alpha-Adrenoceptor Antagonists	ADRA1A	70.3	0.0
821	IWWXIZOMXGOTPP-ZWKOTPCHSA-N	OC(=O)[C@H]4NCCN(C(=O)c3ccc2c(ccc1ccccc12)c3)[C@H]4C(O)=O	NR2C Antagonists;NR2D Antagonists	GRIN2C,GRIN2D	56.2	0.0
822	MSTOPLWRMNGDRS-INIZCTEOSA-N	CCC3C=C(NC(=O)NC@HCCN1CC(C1)Oc2ccc(Cl)cc2)N(C)N=3	Chemokine CCR3 Antagonists	CCR3	51.3	0.0
823	INAICWLVUAKEPB-QSTFCLMHSA-N	Oc1ccccc1C(=O)/C=C/N2C[C@H]3C[C@@H]2CN3c4ccccn4	SMARCA2/4;SMARCA2 gene inhibitor;“Protein Polybromo-1 (PBRM1; hPB1; BAF180) Inhibitors”	SMARCA2,SMARCA4,PBRM1	63.4	0.0
824	CZSDJYXNNJQXBB-UHFFFAOYSA-N	C=CCC3Oc1cccc(OC)c1c4ccc2NC(C)(C)C=C(C)c2c34	Glucocorticoid Receptor (GR) Modulators	NR3C1	52.2	0.0
825	FQVLRGLGWNWPSS-BXBUPLCLSA-N	CC(=O)N[C@H]2CSSCC@HC(N)=O	N-cadherin Inhibitor	CDH2	59.1	0.0
826	NBKGUPAYHLZPHD-UHFFFAOYSA-N	CCOCCOCCOCCCCCNC(=O)NC23CC1CC(CC(C1)C2)C3	Soluble Epoxide Hydrolase Inhibitors	EPHX2	63.3	0.0
827	JDBSZVDIUIRSDG-DAFODLJHSA-N	Fc3ccc2C(/C=C/C1NN=NN=1)=CNc2c3	Tryptophan 2,3 dioxygenase inhibitor;Immunosuppressant	TDO2	65.9	0.0
828	QZUDBNBUXVUHMW-UHFFFAOYSA-N	CN1CCN(CC1)C3=Nc2cc(Cl)ccc2Nc4ccccc34	Dopamine D4 Antagonists;5-HT2 Antagonists;ADRA1B gene inhibitor	ADRA1B,CHRM5,DRD4,HTR1E,HTR1F	73.3	0.0
829	VFTQRHWULYJKCI-UHFFFAOYSA-N	C1C2CC3CC1CC(C2)(C3)C4=NN=C5CCCCCN45	11-beta-Hydroxysteroid Dehydrogenase Type 1 (11beta-HSD1) Inhibitors	HSD11B1	69.1	0.0
830	GCUCIFQCGJIRNT-UHFFFAOYSA-N	OC(=O)CN3C(=O)c1cccc2cccc(c12)C3=O	Aldose Reductase Inhibitors	AKR1B1	44.6	0.0
831	AQHHHDLHHXJYJD-UHFFFAOYSA-N	CC(C)NCC(O)COc1cccc2ccccc12	beta-Adrenoceptor Antagonists	ADRB1,ADRB2,ADRB3	56.7	0.0
832	JGPJQFOROWSRRS-UHFFFAOYSA-N	CC4=NN=C5CN=C(c1ccccc1Cl)C3C=C(CCC(=O)N2CCOCC2)SC=3N45	PTAFR antagonist;Platelet-Activating Factor Receptor (PAFR) Antagonists	PTAFR	63.3	0.0
833	VODUCDWVPSEMSZ-UHFFFAOYSA-N	CN1CCN(CC1)C(=O)C2CCN(CC2)S(=O)(=O)c4cc(C(=O)N3CCOCC3)c(cc4)NCC(c5ccccc5)c6ccccc6	Bradykinin B1 Antagonists	BDKRB1	60.3	0.0
834	SPLDGZVGTOKENR-UZLBHIALSA-N	O[C@]2(C#Cc1cccc(Cl)c1)CCCC@HNC(=O)c3cccc(Cl)n3	mgluR5 Antagonists	GRM5	66.3	0.0
835	NCKLQXXBRWCYMA-FQEVSTJZSA-N	CC[C@@]4(c1ccccc1)C2C(=O)CC(C)(C)CC=2NC3=NNC=C34		GSK3A	69.7	0.0
836	WVIPVRJNDZWQGP-UHFFFAOYSA-N	CC1=CC(=O)Nc2cc(C)c(cc12)NC(=O)c3cc(ccc3N4CCOCC4)S(=O)(=O)N(C)C	bET inhibitor BD1 selective	BRD4	68.4	0.0
837	XZIZUQSOFMLIIR-CQSZACIVSA-N	c4ccc3N=C(N[C@@H]1CCCc2ccccc12)Nc3c4		KCNN2	61.2	0.0
838	CDSXVXMUMRBIGJ-UHFFFAOYSA-N	Cc3cc(NCc1c(Cl)ccc(Cl)c1Cl)c2cccc(C(N)=O)c2n3	CD38 inhibitor	CD38	62.8	0.0
839	NMUSYJAQQFHJEW-KVTDHHQDSA-N	NC2N=CN([C@@H]1OC@H C@@H[C@H]1O)C(=O)N=2	DNMT1;Antimetabolites;Apoptosis Inducers;DNA Methyltransferase (DNMT) Inhibitors;“DNMT1;Antimetabolites;Apoptosis Inducers;DNA Methyltransferase (DNMT) Inhibitors”	DNMT1,DTYMK,UHRF1	69.4	0.0
840	ZVHMJDWHTKULHY-ZDUSSCGKSA-N	CCC3=NN=C(NC(=O)NC@HCCN1CC(C1)Oc2ccc(Cl)cc2)S3	Chemokine CCR3 Antagonists	CCR3	54.4	0.0
841	OUQVKRKGTAUJQA-UHFFFAOYSA-N	OC(=O)CNC(=O)c2nc(Cl)c1ccccc1c2O	EGLN1 gene inhibitor	EGLN1,P4HA1,P4HB,P4HA2,P4HA3	63.2	0.0
842	SQWAXHGWLCYBIN-UHFFFAOYSA-N	CC(=O)NC1=NC(C)=C(S1)c2ccc(c(c2)N3C=CN=C3)S(C)(=O)=O	lipid kinase inhibitor;Phosphatidylinositol 3-Kinase (PI3K) Inhibitors	PIK3CG	72.7	0.0
843	ODUOJXZPIYUATO-UHFFFAOYSA-N	CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2	Neprilysin (Enkephalinase, Neutral Endopeptidase, NEP) Inhibitors	MME	65.5	0.0
844	LUTPUCJIKBULCQ-UHFFFAOYSA-N	CC2CCc1cc(F)ccc1N2C(=O)COc4cccc3cnccc34	Bile Acid Responsive TGR5 Receptors (GPBAR1, AXOR 109, GPCR19) Agonists	GPBAR1	16.5	7.5
845	XWVBOPKUSVZZPJ-UHFFFAOYSA-N	OC(=O)C1CCC(CC1)c3cc2cccnc2c(n3)c4cccc(F)c4	Phosphodiesterase IV Inhibitors	PDE4D	78.8	0.0
846	RONZAEMNMFQXRA-UHFFFAOYSA-N	CN1CCN4C(C1)c2ccccc2Cc3cccnc34	5-HT2A Antagonists;5-HT3 Antagonists;alpha2-Adrenoceptor Antagonists	HTR2A	67.9	0.0
847	BZKPWHYZMXOIDC-UHFFFAOYSA-N	CC(=O)NC1=NN=C(S1)S(N)(=O)=O	Carbonic Anhydrase Type II Inhibitors;Carbonic Anhydrase Type XIII Inhibitors;Carbonic Anhydrase Type VI Inhibitors;Carbonic Anhydrase Type XIV Inhibitors;Carbonic Anhydrase Type XV Inhibitors	AQP4,CA1,CA2,CA3,CA4,CA5A,CA6,CA8,CA11,CA12,CA5B,CA14,CA10,CA13	62.7	0.0
848	ULFRLSNUDGIQQP-UHFFFAOYSA-N	CN(C)CCC2=CNc3ccc(CN1C=NC=N1)cc23	5-HT1B Agonists;5-HT1D Agonists	HTR1B,HTR1D	70.9	0.0
849	RFTZQSZLGIQWEX-UHFFFAOYSA-N	CN3c1ccc(Cl)cc1N=C(c2ccccc23)N4CCNCC4	Muscarinic M1 Agonists;Dopamine D2 Agonists	CHRM1,DRD2	64.9	0.0
850	XUSDVLHKNBOGJY-FYYLOGMGSA-N	CCCCCCCCCCCCCC(=O)NC@H C@Hc1ccc(cc1)N+=O	Apoptosis Inducers;Ceramidase Inhibitors	ASAH1	80.4	0.0
851	QPGYAMIHXLCFTJ-UHFFFAOYSA-N	COC3N=C(c2ccc1OCOc1c2)N(N=3)c4ccc(cc4)NC(=O)CSc5ccccc5	Cytohesin Inhibitors	CYTH2,CYTH1	80.7	0.7
852	ODKNJVUHOIMIIZ-RRKCRQDMSA-N	OC[C@H]1OC@HN2C=C(F)C(=O)NC2=O	Pyrimidine Antagonists	TYMS	73.7	0.0
853	QFTXEYWITUUVIK-UHFFFAOYSA-N	COc1ccc(Cl)cc1C(=O)Nc2cc(Cl)ccc2O	BKca channel opener;KCNMA1 gene stimulator	KCNMA1	49.2	0.0
854	DTZDSNQYNPNCPK-UHFFFAOYSA-N	C(CNC(c1ccccc1)c2ccccc2)NC(c3ccccc3)c4ccccc4	mgluR7 Agonists	GRM7	63.6	0.0
855	KPQMGPINRWJVQJ-UHFFFAOYSA-N	CC(C)(CCCCOc1cc(cc(n1)c2ccccc2)c3ccccc3)C(O)=O	Leukotriene Antagonists;Leukotriene BLT (LTB4) Antagonists	LTB4R2	58.6	0.0
856	QKRVSWPBAOCWHY-UHFFFAOYSA-N	CSc2ncc(C=O)c(NC1CCCC1)n2	CDK inhibitors	CCND2,CCND3	59.9	0.0
857	QAUVAHYHKLRJCQ-UHFFFAOYSA-N	COc1cccc(OC)c1OCCNCC3CSc2ccccc2O3	alpha1-Adrenoceptor Antagonists	ADRA1B	63.7	0.0
858	NYXDSXZBPWSAFA-UHFFFAOYSA-N	Oc1ccc(cc1c3c(O)ccc2ccccc23)NS(=O)(=O)C4=CC=CS4	Heat Shock Protein 90 (hsp90) Inhibitors	HSP90B1	66.1	0.0
859	QEPAXTJXHXPFJN-KRWDZBQOSA-N	CNC(=O)C@HNC(=O)CN(CCCc2ccccc2)CC(O)=O	IDE gene inhibitor	IDE	50.7	0.0
860	GODKPWYLLOOFQL-KDURUIRLSA-N	C[C@@H]1CN(CC@HN1)c2ccc(cn2)Nc6nc3c(C=CN3c5cc(F)c(CN4CCOCC4)c(F)c5)cn6		JAK2	67.9	0.0
861	BLLLAUHTNAVSQR-VXKWHMMOSA-N	NC(=N)NCCCCC(=O)Nc3ccc(CC@HC(O)=O)cc3	alpha-v Beta1 integrin inhibitor	ITGAV,ITGA6	59.6	0.0
862	PKOUAUWPBMZQCH-FQEVSTJZSA-N	O=C2C(=O)N(Cc1ccccc1)c3ccc(cc23)S(=O)(=O)N4CCC[C@H]4COc5ccccc5	Apoptosis Inhibitors;Caspase 3 Inhibitors;Caspase 7 Inhibitors	CASP3,CASP7	71.1	0.0
863	JADDQZYHOWSFJD-FLNNQWSLSA-N	CCNC(=O)[C@H]1OC@HN3C=Nc2c(N)ncnc23	Adenosine Receptor Agonists	ADORA2A	31.5	3.9
864	QLLJNZNWZIPIAL-LDADJPATSA-N	CCCOc1c(cc(cc1c2cccc3SC(=Cc23)/C(/C)=C/C(O)=O)C(C)C)C(C)C	Retinoid RXRalpha Antagonists	RXRA	53.4	0.0
865	WDZCUPBHRAEYDL-GZAUEHORSA-N	CO[C@H]1/C=C/O[C@@]6(C)Oc5c(C)c(O)c4c(O)c(NC(=O)()=C/C=C/C@H C@H C@@H C@@H C@@H C@H[C@@H]1C)c(/C=N/N2CCN(CC2)C3CCCC3)c(O)c4c5C6=O	DNA-Directed RNA Polymerase Inhibitors	POLRMT	62.0	0.0
866	ASNFTDCKZKHJSW-UWTATZPHSA-N	NC@HC(O)=O	GRM1 agonist;GRM5 agonist	GRIA1,GRM1,GRM5	80.3	0.0
867	ULGZDMOVFRHVEP-RWJQBGPGSA-N	CC[C@H]3OC(=O)C@H C@@H C@H C@@H C@(O)CC@@HC(=O)C@H C@@H[C@]3(C)O	Motilin Receptor Agonists;NF-kappaB (NFKB) Activation Inhibitors	MLNR	56.4	0.0
868	QUZLMKNNIUSREV-UHFFFAOYSA-N	O=C(c1ccc(F)cc1)N4CCC3N=C(COc2ccccc2)OC=3C4	GRM5 positive allosteric modulator	GRM5	71.3	0.0
869	KBZOIRJILGZLEJ-UHFFFAOYSA-N	NC1CSSCC(NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc3ccc(O)cc3)NC1=O)C(=O)N4CCCC4C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)N	AVPR1A agonist	AVPR1A	66.9	0.0
870	QWFAMXAVDCZEBZ-UHFFFAOYSA-N	CC(C(O)=O)c2ccc1cc(ccc1c2)OCc4ccc3ccccc3n4	“Leukotriene Antagonists;Lipoxygenase Inhibitors;Non-Steroidal Antiinflammatory Drugs”;Leukotriene Antagonists;Lipoxygenase Inhibitors;Non-Steroidal Antiinflammatory Drugs	ALOX5	69.5	0.0
871	BOHKBSYMCUBXPE-UHFFFAOYSA-N	Oc2cccc3C(=O)C=C(c1ccccc1)S(=O)(=O)c23	Binds HSPA8 preveting it from binding to OCT4 which facilitates OCT4 binding to DNA	HSPA8	73.3	0.0
872	DKNWSYNQZKUICI-UHFFFAOYSA-N	NC23CC1CC(CC(C1)C2)C3	Dopamine Receptor Agonists;NMDA Antagonists;M2 Channel Inhibitors	DRD2,GRIN3A	68.2	0.0
873	PIZUEVNGSMOVGW-IKGGRYGDSA-N	OC(=O)[C@H]3NCC@@H[C@@H]3O	Anti-ASCT2 (Neutral Amino Acid Transporter)	SLC1A4,SLC1A5	70.8	0.0
874	XFMZYCHKCPPZQW-HXUWFJFHSA-N	CN(C)CC@@Hc4ccccc4	PAK4 gene inhibitor	PAK4	27.2	5.0
875	YJJLUDGRBLUWTF-LBPRGKRZSA-N	CC@HC(=O)NCc1cccc(c1)N2N=C(C=C2C3=NN=C(O3)c4ccccc4Cl)C(F)(F)F	CARM1 / PRMT4 inhbitor;CARM1 inhibitor	CARM1	69.9	0.0
876	NQQBNZBOOHHVQP-UHFFFAOYSA-N	NC2=NN=C(SC1=NC=C(S1)N+=O)S2	SAPK1c (JNK1) Inhibitors	MAPK8	61.6	0.0
877	HUUSXLKCTQDPGL-UHFFFAOYSA-N	CC(C)(O)C1=COC(=C1)S(=O)(=O)NC(=O)Nc3c2CCCc2cc4CCCc34	NRLP3 inflammasome inhibitor;inhibits NLRP3 inflammasome (exact target/mechanism unknown). Shows reduction of IL-1B in vivo in EAE expt models of MS.	NLRP3	75.0	0.0
878	VQHUQHAPWMNBLP-UHFFFAOYSA-N	COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC	PPARgamma Antagonists	PPARG	66.9	0.0
879	SNOFOFWXVIPRIY-AMGIVPHBSA-N	COCCNC(=O)[C@@H]1CC@HSC6Nc5ccccc5N=6	Inhibitor of pyrimidine biosynthesis	CAD	77.7	0.0
880	PAXGPAVOMLKKDQ-IIZJFRANSA-N	CC(N[C@H]1C[C@@H]1c2ccccc2)c4ccc3OCCOc3c4	Lysine-Dependent Demethylase 1A (LSD1) Inhibitors	KDM1A	76.9	0.0
881	BXMNCESJTBYMLU-UHFFFAOYSA-N	CCN(CC)c1ccc(cn1)c4nc(Nc2ccc(cc2)N3CCOCC3)nc5NC=Nc45	Jak3 Inhibitors	JAK3	65.6	0.0
882	BYPBFDASESWSQG-CABCVRRESA-N	C[C@@H]1COCCN1c2nc(nc3NC(=Nc23)c4cccc5NC=Cc45)N6CCOC[C@@H]6C	Mammalian Target of Rapamycin (mTOR;FRAP1) Inhibitors	MTOR	89.7	1.7
883	FGQFOYHRJSUHMR-UHFFFAOYSA-N	OC(=O)CSC1=NN=C(Br)N1c3ccc(C2CC2)c4ccccc34		SLC22A11,SLC22A12	67.7	0.0
884	FTALBRSUTCGOEG-UHFFFAOYSA-N	NC2=Nc1ccc(cc1S2)OC(F)(F)F	Glutamate Release Inhibitors;K(V)4.3 Channel Blockers;Sodium Channel Blockers;Cystine Glutamate Transporter Inducer	SCN5A,SLC1A1,SLC1A3,SLC7A11,KCND3	64.3	0.0
885	FACMWMBWGSPRKO-UHFFFAOYSA-N	CN1CCN(CC1)C2=Nc3ccccc3Sc4nccn24	Drugs Acting on Dopaminergic Transmission	ADRA2B,ADRA2C,DRD1	75.8	0.0
886	PMJIHLSCWIDGMD-UHFFFAOYSA-N	O=C1SN(C(=O)N1Cc2ccccc2)c4cccc3ccccc34	GSK3B gene inhibitor	GSK3B	62.5	0.0
887	GHESWKCVPRIYLS-UHFFFAOYSA-N	[O-][N+](=O)c1ccc(cc1)N2CCCC(CO)C2	CDK Inhibitors	CCND2,CCND3,CDK6	58.4	0.0
888	UVTGPXVPTNTUDR-URLMMPGGSA-N	CN(C@HC(=O)NC@@HC(=O)O)C(=O)c5cc(C)cc(C)c5	EDNRB gene inhibitor	EDNRB	63.2	0.0
889	VJGGHXVGBSZVMZ-QIZQQNKQSA-N	OC(=O)CCC/C=CC@@HCC@@H[C@@H]1/C=C/C@@HCOc2cccc(Cl)c2	PTGFR agonist	PTGFR	68.9	0.0
890	PPONHQQJLWPUPH-JTQLQIEISA-N	CCN(C[C@H]1COC(N)=N1)c2ccccc2	Trace amine-associated receptor-1 agonist	TAAR1	55.1	0.0
891	QHCDWDRQLOZVDJ-UHFFFAOYSA-N	COc3c(Cl)cc2c1ccncc1Nc2c3Cl		CHUK	59.7	0.0
892	SYZSSLLFRVDRHL-QPJJXVBHSA-N	COc3ccc(/C=C/CCCCOc1ccc(cc1CCC(O)=O)C(=O)c2cccc(c2)C(O)=O)cc3	Leukotriene Antagonists;Leukotriene BLT (LTB4) Antagonists	LTB4R2	62.7	0.0
893	KCAJXIDMCNPGHZ-UHFFFAOYSA-N	CNC(=O)c1ccc(C)c(c1)N3C(C)=CC(OCc2ccc(F)cc2F)=C(Br)C3=O	P38a inhibitor	MAPK14	66.4	0.0
894	ATASNKKKUMVJNW-CYBMUJFWSA-N	CC@Hc5c(F)cc4ncccc4c5F	HGFR (MET;c-Met) Inhibitors	MET	61.9	0.0
895	AJBBEYXFRYFVNM-UHFFFAOYSA-N	CCCN2C(=O)C1NC(=NC=1N(CCC)C2=O)c3ccc(cc3)OCC(=O)Nc4ccc(C#N)cc4	Adenosine A2B Antagonists	ADORA2B	69.5	0.0
896	HBBVCKCCQCQCTJ-UHFFFAOYSA-N	CCCc1c(ccc(C(C)=O)c1O)OCCCOc2ccc(cc2)OCC(O)=O	PPARdelta Agonists	PPARD	42.2	1.1
897	SLUINPGXGFUMLL-UHFFFAOYSA-N	OC(=O)c1ccccc1C(=O)Nc2ccc(cc2)c3ccccc3	Chondrogenesis activator	FLNA	70.6	0.0
898	GOLXRNDWAUTYKT-UHFFFAOYSA-N	OC(=O)CCC1=CNc2ccccc12	Free Radical Scavengers;beta-Amyloid (Abeta) Protein Neurotoxicity Inhibitors	APP	81.3	0.0
899	MBMBGCFOFBJSGT-KUBAVDMBSA-N	CC/C=C/C=C/C=C/C=C/C=C/C=C(O)=O	PPARalpha Agonists	PPARA	59.8	0.0
900	QRDAPCMJAOQZSU-KQQUZDAGSA-N	CN2C=C(/C=C/C(=O)c1cccc(F)c1)C=C2/C=C/C(=O)NO	Histone Deacetylase 2 (HDAC2) Inhibitors	HDAC2	63.5	0.0
901	LSCNJMXUVMRNQD-UHFFFAOYSA-N	CC2(C)CCC1C(=NNC=1C2)C(=O)NC3C=NN(C=3)C(C4CCN(CCF)CC4)c5ccccc5	ITK (EMT) Kinase Inhibitors	ITK	48.7	0.0
902	KLHOCHQJHXNKAS-UHFFFAOYSA-N	Cc1ccc(cc1NC(=O)c3cc2ccc(nc2cc3)OCCN4CCCC4)NC(=O)c6cc5OCCOc5cc6		PIR	83.1	0.0
903	FSZPIAXLCCQFCM-FCQUAONHSA-N	CN(C)Cc1cccc(c1)N/C(/c2ccccc2)=C3(=O)Nc4cc(ccc\34)C(N)=O	MEK5/ERK5 Inhibitor	MAP2K5	72.3	0.0
904	WGABOZPQOOZAOI-UHFFFAOYSA-N	COc1cc(cc(OC)c1C)C(=O)N(CCCc2ccccc2)Cc3ccc(CC(O)=O)cc3	LPA1 antagonist	LPAR1	64.2	0.0
905	MUAICZWSFWUFNA-INIZCTEOSA-N	CC@HC(C)(C)C	ITK (EMT) Kinase Inhibitors;IL-4 Production Inhibitors;IL-2 Production Inhibitors	IL2,IL4,ITK	4.4	16.8
906	HCZHHEIFKROPDY-UHFFFAOYSA-N	OC(=O)C2=CC(=O)c1ccccc1N2	NMDA Antagonists;AMPA Receptor Modulators;a7 nicotinic acetylcholine receptor Inhibitor	CHRNA7	69.5	0.0
907	SXKPGYKPQPYJER-UHFFFAOYSA-N	CN4c1ccc(cc1N=C(c2ccc(cc2)C(O)=O)c3cc5c(cc34)C(C)(C)CCC5(C)C)N+=O	Retinoid RXR Antagonists	RXRB,RARA	67.2	0.0
908	VKHAHZOOUSRJNA-GCNJZUOMSA-N	CC#C[C@]4(O)CC[C@H]3[C@@H]2CCC1=CC(=O)CCC1=C2C@Hc5ccc(cc5)N(C)C	Androgen Receptor Ligands;Glucocorticoid Receptor (GR) Antagonists;Internal Ribosomal Entry Site (IRES) Inhibitors;Progesterone Receptor Antagonists	ALPI,ALPL,ALPP,AR,NR3C1,PGR	72.9	0.0
909	KPOFHQYXIHSODO-UHFFFAOYSA-N	CC1(CC1)OC(=O)N4CCC(COc2cnc(cn2)N3CCN(CC3)S(C)(=O)=O)CC4	Glucose-Dependent Insulinotropic Receptor (GDIR, GPR119) Ligands	GPR119	70.2	0.0
910	OZPFIJIOIVJZMN-SFHVURJKSA-N	CNC(=O)c2ccc1cc(ccc1c2)[C@@]4(O)CCN3C=NC=C34	Androgen Biosynthesis Inhibitors;Cytochrome P450 CYP17 (17alpha-Hydroxylase/C17-20 Lyase) Inhibitors	CYP17A1	68.2	0.0
911	VMXUWOKSQNHOCA-UKTHLTGXSA-N	CN/C(=C[N+]([O-])=O)/NCCSCC1=CC=C(CN(C)C)O1	Histamine H2 Receptor Antagonists	HRH2	64.7	0.0
912	VRYZCEONIWEUAV-UHFFFAOYSA-N	Cc1cc(C)cc(c1)C(=O)NOCCCCCC(=O)NO	HDAC 4/5	HDAC4,HDAC5	40.2	1.4
913	YWXXGUXRTABXPV-UHFFFAOYSA-N	CC1N=C(SC=1C(N)=O)N3CCN(Cc2ccc(cc2)C(F)(F)F)C3=O	SCD inhibitor	SCD	70.0	0.0
914	VWAGKEVPPOVJMV-GEVRCRHISA-N	CC2NC(=O)CC(/C=N/N(C)c1ncc(cc1Cl)C(F)(F)F)C=2C#N	Niemann-Pick C1-like protein 1 (NPC1L1) Inhibitors;ABCA1 Expression Inhibitors;HMGCS2 Expression Enhancers;Cholesterol Absorption Inhibitors	ABCA1,NPC1L1	76.0	0.0
915	XGVJFFSPCYBCEY-UHFFFAOYSA-N	CN(C1=NN=C(S1)C3C(=O)N(C)c2ccccc2C=3O)C4CC(C)(C)NC(C)(C)C4	splicing modulator	RNU1-4,SNRPC,RNU1-3,RNU1-2,RNU1-1	71.7	0.0
916	GKGZPFKBDIIBHB-UHFFFAOYSA-N	COc3ccc2C(=O)C(Cc1ccccc1Br)CCc2c3	CYP27A1 inhibitor	CYP27A1	52.1	0.0
917	YPELFRMCRYSPKZ-UHFFFAOYSA-N	CCOc1cc(N)c(Cl)cc1C(=O)NCC3CN(Cc2ccc(F)cc2)CCO3	5-HT4 Agonists	HTR4	65.5	0.0
918	WILMXUAKQKGGCC-DJKKODMXSA-N	CC(SC2Nc1ccccc1N=2)C(=O)N/N=C/c3cc(Br)ccc3O	soluble adenylyl cyclase inhibitor	ADCY10	55.5	0.0
919	QIXBOOVPFRZHQQ-UHFFFAOYSA-N	CCCCCCCCN2C=C(CC(N)=O)c1cc(ccc12)c3cccc(C)c3	Isoprenylcysteine Carboxyl Methyltransferase Inhibitors	ICMT	65.6	0.0
920	GAIGXSIJEITWDD-UHFFFAOYSA-N	Clc1cccc(c1)C3=CN=C4SC(NCCc2ccccn2)=NN34	Pim-1 Kinase Inhibitors	PIM1	64.2	0.0
921	WVHMNCOFPWFUMF-UHFFFAOYSA-N	CC(C)Nc2nc(Nc1ccccc1)nc(n2)c3ccccc3	IDH2 mutant inhibitor	IDH2	51.5	0.0
922	RVMWIVNHZMXEHS-UWVGGRQHSA-N	COc1nc(cnc1C(=O)[C@H]2C[C@@H]2C(O)=O)N(CC(C)(C)F)c3cc(Cl)c(F)cc3F		LTC4S	66.1	0.0
923	IBMJKJJMRYHRNQ-UHFFFAOYSA-N	COc1ccc(cc1)N3Cc2ccc(O)cc2OC3=O	Macrophage Migration Inhibitory Factor (MIF) Inhibitors	MIF	57.8	0.0
924	QBAOBDKNTDWTHR-YFVJMOTDSA-N	CC(C)=CCC/C(/C)=C/CC/C(/C)=C/CC(P(O)(O)=O)P(O)(O)=O	Squalene Synthase Inhibitors	FDFT1,GGPS1	43.8	0.0
925	KTEXNACQROZXEV-SLXBATTESA-N	C/C3/CC[C@H]1C(=C)C(=O)O[C@@H]1[C@@H]2O[C@]2(C)CC/C=3	NF-kappaB (NFKB) Activation Inhibitors	IKBKB	71.0	0.0
926	REFJWTPEDVJJIY-UHFFFAOYSA-N	Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2C(=O)C=3O		SULT1A1	80.3	0.0
927	FUZYTVDVLBBXDL-UHFFFAOYSA-N	NC(=O)C1CCCC2=C1Nc3ccc(Cl)cc23	SIRT1;Histone Deacetylase SIRT1 Inhibitors	SIRT1	57.5	0.0
928	GZYGRXMERWMSTJ-INIZCTEOSA-N	CC(C)CC@HCOc1ccc3c(c1)OCc2cnc(cc23)NC(=O)C4CC4	AP2-Associated Protein Kinase 1 (AAK1) Inhibitors	AAK1	60.1	0.0
929	LDGIHZJOIQSHPB-UHFFFAOYSA-N	OC(=O)c2ccc1cc(ccc1c2)c3ccc(O)c(c3)C56CC4CC(CC(C4)C5)C6	POLA1 inhibitor	POLA1	69.5	0.0
930	GJQPMPFPNINLKP-UHFFFAOYSA-N	NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O	Carbonic Anhydrase Inhibitors	CA1,CA3,CA4,CA5A,CA8,CA11,CA12,CA5B,CA10	64.2	0.0
931	BDGKKHWJYBQRIE-HHHXNRCGSA-N	CC1=C(C=NN1c2cccc(C#N)c2)C(=O)N4CCN(C(=O)c3ccc(Br)cc3)C@Hc5ccc(Cl)cc5		EIF4A3	103.4	7.5
932	FHKSAMKFFJMXMV-BGERDNNASA-N	O=C([C@@H]1CSC(N1)c2cccnc2)N4CCN(CCCc3ccccc3)CC4	PTAFR antagonist	PTAFR	65.3	0.0
933	HUGUNJBGJZFIKW-UHFFFAOYSA-N	COc1cccc(c1)Nc4nccc(Nc3ccc2OCCOc2c3S(N)(=O)=O)n4	ZAP70 Kinase Inhibitors;ALK Inhibitors	ALK,ZAP70	53.2	0.0
934	GYHCTFXIZSNGJT-UHFFFAOYSA-N	Cc1ccccc1C(=O)Nc4ccc(C(=O)N3CCCC(O)c2cc(Cl)ccc23)c(C)c4	antagonist of AVPR2	AVPR2	62.2	0.0
935	NUTDKFGHUBYHFK-UHFFFAOYSA-N	CC(=O)NC1=NC(C)=C(S1)C3=CSC(Nc2cccnc2)=N3	Phosphatidylinositol 3-Kinase gamma (PI3Kgamma) Inhibitors	PIK3CG	80.2	0.0
936	KMZQAVXSMUKBPD-DJWKRKHSSA-N	O=C(CS(=O)CC1=CC=CO1)NC/C=C(CN2CCCCC2)ccn3	Histamine H2 Receptor Antagonists	HRH2	72.1	0.0
937	KEEYRKYKLYARHO-UHFFFAOYSA-N	COc2cc(C)c(Cc1cnc(N)nc1N)cc2OC	P2X3 Receptor Antagonists;P2X2/3 Receptor Antagonists	P2RX3	74.6	0.0
938	DJBNUMBKLMJRSA-UHFFFAOYSA-N	O=C(NCC1CCCCN1)c2cc(ccc2OCC(F)(F)F)OCC(F)(F)F	Nav1.5 (Cardiac/SkMII) Sodium Channel Blockers	SCN5A	76.6	0.0
939	CJOFXWAVKWHTFT-XSFVSMFZSA-N	COCCCC/C(=N)/c1ccc(cc1)C(F)(F)F	5-HT Reuptake Inhibitors	SLC6A4	75.1	0.0
940	XZWYZXLIPXDOLR-UHFFFAOYSA-N	CN(C)C(=N)N=C(N)N	inhibitor of mitochondrial complex I of the electron transport chain;AMP-Activated Protein Kinase (AMPK) Activators;MTTP Inhibitor;mitochondrial repiratory chain 1 inhibitors;adenine deaminase inhibitor;GPD2 gene modulator	GPD2,MT-ND1	57.6	0.0
941	TUVCWJQQGGETHL-UHFFFAOYSA-N	Oc1cccc(c1)c4nc(c3Oc2ncccc2c3n4)N5CCOCC5	Mammalian Target of Rapamycin (mTOR;FRAP1) Inhibitors;Phosphatidylinositol 3-Kinase alpha (PI3Kalpha) Inhibitors;Phosphatidylinositol 3-Kinase beta (PI3Kbeta) Inhibitors;Phosphatidylinositol 3-Kinase delta (PI3Kdelta) Inhibitors;Phosphatidylinositol 3-Kinase gamma (PI3Kgamma) Inhibitors	PIK3C2B	63.4	0.0
942	AOCCBINRVIKJHY-UHFFFAOYSA-N	CCCCCCNC(=O)N1C=C(F)C(=O)NC1=O	Pyrimidine Antagonists;Thymidylate Synthase Inhibitors	TYMS	87.2	0.0
943	SEAKDKTVXBDRHV-UHFFFAOYSA-N	CN5C=C(C1C(=O)NC(=O)C=1C2=CNc3ccccc23)c4ccccc45	CDK4/Cyclin D1 Inhibitors;CDK2/Cyclin E Inhibitors;Protein Kinase C (PKC) Inhibitors	CCND1,CCNE1,CDK2,CDK4,PRKCH,PRKCZ	76.7	0.0
944	QEYZDQKYDMAJAJ-UHFFFAOYSA-N	CN4CCN(Cc3ccc1c(C=CN1S(=O)(=O)c2ccccc2)c3)CC4	5-HT6 Receptor Ligands	HTR6	62.2	0.0
945	NJQHZBRWPXRTIW-UHFFFAOYSA-N	OC(=O)c1ccc(cc1C3=C2C=CC(=O)C=C2Oc4cc(O)ccc34)Nc5nc(Cl)nc(Cl)n5	Deoxyribonuclease (DNase) gamma Inhibitors	DNASE1L3	60.6	0.0
946	ADLYBSSJKFIGDM-UHFFFAOYSA-N	Cc1cccc(C)c1c3cccc(COc2ccc(CCC(O)=O)cc2)c3	FFAR1 agonist;Free Fatty Acid Receptor 1 (FFAR1;GPR40) Agonists	FFAR1	63.9	0.0
947	UMKHUSRDQFQHAK-RNJMTYCLSA-N	NC(=N)NCCCC@HC(=O)NC@@HC(N)=O	Neuropeptide FF Receptor Antagonists	NPFFR1	51.6	0.0
948	UUSJIECFMYLBBU-UHFFFAOYSA-N	NC(=N)c1cccc(n1)c2cccc(n2)C(N)=N	Antimetabolites;S-Adenosyl-L-methionine Decarboxylase Inhibitors	AMD1	53.8	0.0
949	JUCNGMPTCXPMNB-UHFFFAOYSA-N	COCCNC(=O)c1ccnc(c1)C(=O)NCCOC	Prolyl 4-Hydroxylase Inhibitors	P4HB,P4HA2,P4HA3,P4HA1	65.2	0.0
950	WAOQONBSWFLFPE-VIFPVBQESA-N	CCN1CCC[C@H]1CNC(=O)c2c(O)c(Cl)cc(Cl)c2OC	Dopamine D2 Antagonists;Dopamine D3 Antagonists	DRD2,DRD3	55.0	0.0
951	JVDOKQYTTYUYDV-UHFFFAOYSA-N	Cc3cnc(Nc1ccc(cc1)N2CCN(C)CC2)nc3Nc4cccc(c4)S(=O)(=O)NC(C)(C)C	Apoptosis Inducers;Jak2 Inhibitors	JAK2	47.1	0.0
952	IYBLVRRCNVHZQJ-UHFFFAOYSA-N	Oc1cccc2OC(=CC(=O)c12)c3ccccc3		CYP1A1,HSD17B7,HSD17B10,HSD17B2,HSD17B8,HSD17B6,HSD17B12,HSD17B11,HSD17B14,HSD17B13	61.7	0.0
953	ORZXYSPOAVJYRU-HOTGVXAUSA-N	O=C[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)OCc3ccccc3	Prolyl Endopeptidase (prolyl oligopeptidase;POP) Inhibitors	PREP	43.6	0.0
954	JAKAFSGZUXCHLF-LSCFUAHRSA-N	CO[C@@H]1C@H C@@HO[C@H]1N4C=Nc3c(NC2CCCCC2)ncnc34	Adenosine A1 Agonists;ADORA1 agonist	ADORA1	64.9	0.0
955	HZQDCMWJEBCWBR-UUOKFMHZSA-N	NC(=O)C1N=CN(C=1O)[C@@H]2OC@H C@@H[C@H]2O	Immunosuppressive	ATIC,IMPDH1,IMPDH2,GMPS	68.9	0.0
956	XZTUSOXSLKTKJQ-CESUGQOBSA-N	C[C@]12CCC@HC[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)C@HC5COC(=O)C=5	Cardiac glycoside	ATP1A1,ATP1A2,ATP1A3,ATP1A4,ATP1B1,ATP1B2,ATP1B3	47.0	0.0
957	KLBQZWRITKRQQV-UHFFFAOYSA-N	CSc4ccc3Sc1ccccc1N(CCC2CCCCN2C)c3c4	Dopamine D2 Antagonists	DRD2	65.2	0.0
958	UFTXCRWHCXBQKN-UHFFFAOYSA-N	NC(=N)/N=C2/NC1CCCCCC=1S/2	NPFFR1 antagonist	NPFFR1	74.6	0.0
959	FNGXWOIGFSRSSD-ZROIWOOFSA-N	[O-][N+](=O)c1ccc(cc1)C3=CC=C(/C=C2(=S)N(CCC(O)=O)C\2=O)O3		KRAS,AXIN1	59.1	0.0
960	PGPHHJBZEGSUNE-JYRVWZFOSA-N	O=C2NC(Nc1ccccc1)=N/C/2=Cccc3OCOc3c4	CLK1 protein kinase inhibitor	CLK1,DYRK1A,DYRK2	53.0	0.0
961	QSHGISMANBKLQL-OWJWWREXSA-N	CC@HC(=O)N[C@@H]3C(=O)N(C)c2ccccc2c4ccccc34	“Antiamyloidogenic Agents;gamma-Secretase Inhibitors;Notch Signaling Inhibitors”;Antiamyloidogenic Agents;gamma-Secretase Inhibitors;Notch Signaling Inhibitors	APH1A,PSENEN,APH1B	71.7	0.0
962	DXPHNGAMYPPTBJ-TZMIJSMNSA-N	CCC@H C@HC(=O)NC@@HC(O)=O	EDNRB agonist	EDNRB	62.0	0.0
963	FIKVYIRIUOFLLR-UHFFFAOYSA-N	CC(CC(=O)c1ccc(cc1)c2ccc(F)cc2F)C(O)=O	“Leukotriene BLT (LTB4) Antagonists;Cyclooxygenase (COX) Inhibitors;Lipoxygenase Inhibitors;Non-Steroidal Antiinflammatory Drugs”;Leukotriene BLT (LTB4) Antagonists;Cyclooxygenase (COX) Inhibitors;Lipoxygenase Inhibitors;Non-Steroidal Antiinflammatory Drugs	ALOX5,LTB4R,PTGS1,PTGS2,LTB4R2	55.6	0.0
964	AMLKCBXPVBOXAU-UHFFFAOYSA-N	C#CCOc1ccc2c(c1)C(=NC(=O)N2Cc3cccc(c3)OCCO)c4ccc(cc4)C(C)C	Calcium-Sensing Receptor (CaSR) Antagonists;Parathyroid Hormone Secretion Stimulants	CASR	75.6	0.0
965	GEHJIACZUFWBTK-UHFFFAOYSA-N	O=S(=O)(c1cccc2c(I)cccc12)N3CCCNCC3	Myosin Light Chain Kinase (MLCK) Inhibitors	MYLK,MYLK2,MYLK3,MYLK4	72.5	0.0
966	WJUGGKGTCAVATA-UHFFFAOYSA-N	C(c1ccc(cc1)C3=Cc2ccccc2C4=NCCN34)N5CCCCC5	Platelet-Activating Factor Receptor (PAFR) Antagonists	PTAFR	61.3	0.0
967	IYSYPCSSDZBWHN-UHFFFAOYSA-N	O=C3Cc1ccccc1C(=C2CCNCC2)C4C=CSC3=4	Histamine Receptor Antagonists	HRH1,HRH4,HRH2,HRH3	70.1	0.0
968	BQBVDVGDHJQNHX-UHFFFAOYSA-N	CC(C)(C)c1ccccc1Nc2ncccc2NC(=O)Nc3ccc(cc3)OC(F)(F)F	P2Y Antagonist	P2RY1	72.0	0.0
969	KTVZFOCUPRUEJP-HYHJDXDTSA-N	CCCCCCCCCCCCCCCCOC[C@H]1OC@H C@@H C@@H[C@@H]1O	E-Selectin Inhibitors	SELE	67.8	0.0
970	LNRUTWQSWUTEMQ-RDGATRHJSA-N	Cc3cccc(CC@HC(=O)NC@HCOCc2cccc(c2)C(O)=O)c3	Cathepsin B Inhibitors	CTSV,CTSL3P	63.5	0.0
971	FEUMHQAIPUNRCH-ICQOZSIZSA-N	OC(=O)CCCCCCN1C(=O)CCC[C@@H]1/C=C/C@@HCc2ccccc2	Prostanoid EP4 agonist	PTGER4	82.6	0.0
972	ZCKKHYXUQFTBIK-MDZDMXLPSA-N	CCOC(=O)/C=C1/SC(C(=O)N/1C)N2CCCCC2	Drugs Acting on Potassium Channels	SLC12A1	60.0	0.0
973	RNYPICBYZMHNQT-UHFFFAOYSA-N	COc3ccc(COc1nc(Br)cnc1NS(=O)(=O)c2ccc(C)cc2)cc3OCCN(C)C	Chemokine CCR4 Antagonists	CCR4	76.7	0.0
974	XNUCDMDHVWJDIP-UHFFFAOYSA-N	O=S(=O)(Nc3ccc(NS(=O)(=O)c1ccc(Cl)cc1)c2ccccc23)c4ccc(Cl)cc4	Carboxylesterase Inhibitors	CES1,CES2,CES3,CES1P1,CES5A	88.3	0.0
975	VUUCDNZACXXJSO-UHFFFAOYSA-N	CN1CCN(CC1)c2ccc(cc2)NC3=NC(N)=C(S3)C(=O)c4c(F)cccc4F	CDK4 Inhibitors	CCND3,CDK4,CCNA1,CCNB2,CCNB3	42.7	0.8
976	FOFHDVOENOAIGR-UHFFFAOYSA-N	CNC(=O)Nc1ccc(cc1)c2cc(ccn2)c4ccnc(Nc3ccc(C)c(c3)S(=O)(=O)N(C)C)n4	SMG1 gene inhibitor	SMG1	65.8	0.0
977	GKWHICIUSVVNGX-MRXNPFEDSA-N	CN(C)[C@@H]3CCC2Nc1ccc(cc1C=2C3)NC(=O)c4ccc(F)cc4	5-hydroxytryptamine receptor 1F receptor agonist	HTR1F	58.8	0.0
978	HDZWHJYZJWLTAG-UHFFFAOYSA-N	CCOC(=O)C4=CC=C(CN(Cc1ccc(cc1)c2cccc(c2)S(C)(=O)=O)S(=O)(=O)c3c(C)cc(C)cc3C)O4	LXR inverse agonist;Inverse agonist of LXR;NR1H3 gene modulator	NR1H2,NR1H3	66.3	0.0
979	OMKBGTGZWMRDAZ-OAQYLSRUSA-N	CN(C)c1ccc(cc1)C2=CC=C(S2)S(=O)(=O)NC@@HC3CCN(CC3)C(=O)OC(C)(C)C	MMP-13 (Collagenase 3) Inhibitors	MMP13	51.5	0.0
980	QMLALHXGVBGFIC-UHFFFAOYSA-N	COc6ccc1c(CCc4c1c2C(=O)NCc2c5c3ccccc3N(CCO)c45)c6	MAP3K11 gene inhibitor	MAP3K9,MAP3K11	66.9	0.0
981	DGMKFQYCZXERLX-UHFFFAOYSA-N	CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)c1ccccc1	CCK2 (CCKB/Gastrin) Antagonists	CCKBR	63.2	0.0
982	ZKZXNDJNWUTGDK-NSCUHMNNSA-N	O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c2cccc3cnccc23	cAMP-Dependent Protein Kinase (PKA) Inhibitors;Protein Kinase B (PKB/Akt) Inhibitors;Voltage-Gated K(V) Channel Blockers	PRKACA,PRKACB,PRKACG	65.4	0.0
983	CIORWBWIBBPXCG-JAXJKTSHSA-N	CCC@H[C@@H]3NC(=O)CNC(=O)[C@@H]5CC1=C(Nc2cc(O)ccc12)S(=O)CC@HC(=O)NC@@HC(=O)N4CC@HC[C@H]4C(=O)NC@@HC(=O)N5	Transcription inhibitor;RNA polymerase II	POLR2A	58.5	0.0
984	YMTINGFKWWXKFG-UHFFFAOYSA-N	CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2	APOA1 Expression Enhancers;PPARalpha Agonists	PPARA	58.7	0.0
985	GYKMAWIYKPLMGN-LADGPHEKSA-N	CC1(C)COC(=O)[C@H]1NC(=O)C@@HC2C=CN(C=2)c3ccc(cc3)c4ccc(C#N)cc4	Matrix Metalloproteinase Inhibitors;Angiogenesis Inhibitors	MMP2,MMP3,MMP13	42.2	0.0
986	HMYBVYBHZVQZNH-AEFFLSMTSA-N	CC[C@@H]3c2ccc1cc(O)ccc1c2CC[C@]3(C)C(O)=O	Estrogen receptor beta modulator	ESR1,ESR2	56.3	0.0
987	YFAHICISBQLBQH-OALUTQOASA-N	CC(C)CC@HC(=O)NC1(CCCC1)C(=O)NC@@HC(O)=O	Angiotensin-I Converting Enzyme (ACE) Inhibitors;Endothelin-Converting Enzyme (ECE) Inhibitors;Neprilysin (Enkephalinase, Neutral Endopeptidase, NEP) Inhibitors;“Angiotensin-I Converting Enzyme (ACE) Inhibitors;Endothelin-Converting Enzyme (ECE) Inhibitors;Neprilysin (Enkephalinase, Neutral Endopeptidase, NEP) Inhibitors”	ACE,ECE1,MME,ECE2	69.4	0.0
988	DNORZUSMZSZZKU-UHFFFAOYSA-N	CCOC(=O)C2(CCCCCc1ccc(Cl)cc1)CO2	“Carnitine O-Palmitoyltransferase Inhibitors;Antioxidants”;Carnitine O-Palmitoyltransferase Inhibitors;Antioxidants	CPT1A,CPT1B	75.8	0.0
989	VGGGPCQERPFHOB-RDBSUJKOSA-N	CC(C)CC@HC(O)=O	Leukotriene A4 Hydrolase Inhibitors;Membrane Alanine Aminopeptidase (Aminopeptidase N) Inhibitors	ANPEP,LTA4H,LAP3	68.0	0.0
990	NZCRJKRKKOLAOJ-XRCRFVBUSA-N	CO[C@H]5C=CO[C@@]2(C)Oc1c(C)c(O)c6c(c1C2=O)c4N=C3C=C(C)C=CN3c4c(NC(=O)C(C)=CC=CC@H C@H C@@H C@@H C@@H C@H[C@@H]5C)c6O	Inhibitor of transcription by by binding to the ÃŽÂ²-subunit of bacterial RNA polymerase, also activator of NR1I2	NR1I2,rpoB	70.8	0.0
991	YRCPIXCRSAKRGM-UHFFFAOYSA-N	COc1cc(ccc1CN3N=Cc2ccc(cc23)NC(=O)OC4CCCC4)C(=O)NS(=O)(=O)c5ccccc5	Leukotriene Antagonists	CYSLTR1	53.7	0.0
992	FSEZESVJDPKRDS-UWJYYQICSA-N	CN6CC(=O)N3C@@HC6=O	PIP5K1alpha inhibitor	PIP5K1A	61.9	0.0
993	YBMGNDPBARCLFT-UHFFFAOYSA-N	COc1ccc(cc1)C3C(C#N)=C(N)OC2CC(CC(=O)C=23)c4cccc5ccccc45	SLC1A3 - EAAT1/GLAST inhibitor	SLC1A3	64.2	0.0
994	MJYFVDNMTKLGTH-UHFFFAOYSA-N	CN(C)C(=O)c4ccc(CN2C(=Cc1c(Br)cc(cc12)Sc3ccc(Cl)c(Cl)c3)C(O)=O)cc4		RHEB	57.9	0.0
995	VILCJCGEZXAXTO-UHFFFAOYSA-N	NCCNCCNCCN	Chelating Agents;Telomerase Inhibitors	TERT	76.2	0.0
996	XUSKJHCMMWAAHV-SANMLTNESA-N	CC[C@@]1(O)C(=O)OCc2c1cc3n(Cc4c(c5cc(O)ccc5nc43)Si(C)C(C)(C)C)c2=O	DNA-Intercalating Drugs;DNA Topoisomerase I Inhibitors	TOP1	25.2	6.4
997	MZRVIHRERYCHBL-HNNXBMFYSA-N	CN1N=C(C=C1C(=O)NC@@HC(=O)NCC#N)C(C)(C)C	Cathepsin L Inhibitors	CTSL,CTSV,CTSL3P	66.7	0.0
998	ADUKCCWBEDSMEB-NSHDSACASA-N	CC(C)NCC@HCOc1ccc(O)cc1	beta-Adrenoceptor Agonists	ADRB1	75.0	0.0
999	BYWWNRBKPCPJMG-UHFFFAOYSA-N	CCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)NC2=NN=CS2	Protein Kinase B (PKB/Akt) Inhibitors;Phosphoinositide dependent Kinase (PDK) 1 Inhibitors	PDPK1	71.2	0.0
1000	HNHUNRACMOTTER-UHFFFAOYSA-N	CC(C)N2N=Cc1c(cc(nc12)C3CC3)C(=O)NCC4C(=O)NC(C)=CC=4C	PRC2/EZH2;EZH2	EZH2	61.8	0.0
1001	MLKXDPUZXIRXEP-MFOYZWKCSA-N	CC3/C(=C/c1ccc(cc1)S(C)=O)/c2ccc(F)cc2C=3CC(O)=O	ABCC1 Expression Enhancers;ABCC3 Expression Enhancers;Non-Steroidal Antiinflammatory Drugs;NF-kappaB (NFKB) Activation Inhibitors	PTGS2,TTR,ABCC3	72.8	0.0
1002	SBJLJOFPWOYATP-XMMPIXPASA-N	CC(C)(N)CC(=O)N[C@@H]5CCc1ccccc1N(Cc2ccc(cc2)c3ccccc3C4NN=NN=4)C5=O	GHS Receptor Antagonists;GHSR agonist	GHSR	71.0	0.0
1003	ZEUITGRIYCTCEM-KRWDZBQOSA-N	CNCCC@HC3=CC=CS3	Norepinephrine Transporter (NET) Inhibitors;Serotonin Transporter (SERT) Inhibitors	CYP2D6,SLC6A2,SLC6A4	66.6	0.0
1004	GTTZQULJQRNNER-HNNXBMFYSA-N	CC(C)(Cc1ccccc1)NCC@Hc2ccc(O)c3NC(=O)Sc23	beta1-Adrenoceptor Ligands;beta2-Adrenoceptor Ligands	ADRB1,ADRB2	63.5	0.0
1005	XZYRDNUZENBYFI-UHFFFAOYSA-N	NC1=CN+N2CCOCC2	Nitric Oxide Donors	GUCY1A2,GUCY1A1,GUCY1B1	63.1	0.0
1006	FFQQVSHJKNRETB-UHFFFAOYSA-N	NC3=C(C2Nc1ccccc1N=2)C(=O)NC4NC=NC3=4	“VEGFR Inhibitors;Angiogenesis Inhibitors”;VEGFR Inhibitors;Angiogenesis Inhibitors	MUSK	73.7	0.0
1007	MTFDMQASMMCFHB-UHFFFAOYSA-N	OC(=O)CNS(=O)(=O)c2ccc1ccccc1c2	Aldose Reductase Inhibitors	AKR1A1	69.3	0.0
1008	RJZFOZKSHAJVLQ-OLZOCXBDSA-N	Nc1nc(N)c(Cl)nc1C(=O)/N=C3/NCC@@HN/3		SCNN1A	68.5	0.0
1009	KOODMIUJLQTAQY-UHFFFAOYSA-N	Cc1ccc(cc1NS(=O)(=O)C2=CN(C)C=N2)Nc3cc(ncn3)c4cccc(N)c4	CDK inhibitor	CDK2,CCNA1	72.3	0.0
1010	ZXGGCBQORXDVTE-UMCMBGNQSA-N	N#Cc5ccc(COC[C@H]1OC@HN4C(NCc2ccc(Cl)c(Cl)c2)=Nc3c(N)ncnc34)cc5	Heat Shock Protein 70 (hsp70) Inhibitors	HSPA2	69.3	0.0
1011	FSRBEBAWESSVKK-LJQANCHMSA-N	CC@@Hc5ccccc5	Lysophospholipid edg2 (LPA1) Receptor Antagonists	LPAR1	52.6	0.0
1012	UUFFVQSTMWBCOG-UHFFFAOYSA-N	COc4ccc(CN3C(=O)N=C(NCc1cccnc1N)N(Cc2ccc(cc2)OC)C3=O)cc4	Prokineticin 1 Receptor (PKR1) Antagonist	PROKR1	42.4	0.0
1013	ABFMMCZFKUIJGQ-UHFFFAOYSA-N	[O-][N+](=O)c2cc(CNCP(O)(O)=O)c1NC(=O)C(=O)Nc1c2	AMPA Antagonists	GRIA1,GRIA2,GRIA3,GRIA4	68.0	0.0
1014	QTUJFHJUHDTZFB-UHFFFAOYSA-N	CN(C1CC(C)(C)NC(C)(C)C1)c2ccc(nn2)c3ccc(C#N)cc3O	splicing modulator	RNU1-4,SNRPC,RNU1-3,RNU1-2,RNU1-1	89.0	0.0
1015	JWZZKOKVBUJMES-UHFFFAOYSA-N	CC(C)NCC(O)c1ccc(O)c(O)c1	beta-Adrenoceptor Agonists	ADRB1,ADRB2,ADRB3	54.9	0.0
1016	MLYYVTUWGNIJIB-BXKDBHETSA-N	CC4=NN=C(SCC3CS[C@@H]2C@HC(=O)N2C=3C(O)=O)S4	paraoxonase 1 inhibitor;antibiotic	PON1	50.9	0.2
1017	WGJYLOIXFLBOHT-UHFFFAOYSA-N	OC(=O)CCc1cc(Cl)c(c(Cl)c1)C3Nc2cc(ccc2N=3)C(=O)Nc5ccc4ccccc4n5	Diacylglycerol Acyltransferase type 1 (DGAT-1) Inhibitors	DGAT1	61.8	0.0
1018	AYUNIORJHRXIBJ-TXHRRWQRSA-N	CO[C@H]1CC@HCC2=C(NCC=C)C(=O)C=C(NC(=O)/C(/C)=C/C=C[C@H](OC)C@@H/C(/C)=C/C@H[C@H]1O)C2=O	CHK1 Expression Inhibitors;Inhibitors of Signal Transduction Pathways;Heat Shock Protein 90 (hsp90) Inhibitors	HSP90AA1	83.3	0.0
1019	IOYGAWXBNPFOKF-UHFFFAOYSA-N	Nc1cc(ncn1)Oc3ccc2c(cccc2c3)C(=O)Nc4cccc(c4)C(F)(F)F	VEGFR-2 (FLK-1/KDR) Inhibitors	KDR	68.8	0.0
1020	LUKBXSAWLPMMSZ-OWOJBTEDSA-N	Oc2ccc(/C=C/c1cc(O)cc(O)c1)cc2	Anti-inflammatory;Antioxidant	NQO2,TTR	74.4	0.0
1021	DFNZYFAJQPLJFI-UHFFFAOYSA-N	C=Cc1cncc2C(=O)OCCc12	“IL-6 Production Inhibitors;TNF-alpha Production Inhibitors;Glucocorticoid Receptor agonist”;IL-6 Production Inhibitors;TNF-alpha Production Inhibitors;Glucocorticoid Receptor agonist	NR3C1	64.8	0.0
1022	LJALYPZMAKFPSM-HNNXBMFYSA-N	CN(C(=O)[C@@H]1CCCN1C#N)C2=NC(=CS2)c3cccc(C#N)c3		USP30	66.0	0.0
1023	MSHZHSPISPJWHW-PVDLLORBSA-N	CO[C@@H]1C@@HOC(=O)NC(=O)CCl	Methionine Aminopeptidase-2 (MetAP2) Inhibitors;Angiogenesis Inhibitors	METAP2	58.0	0.0
1024	XSBJQWNBBMWICJ-UHFFFAOYSA-N	CN(C1CC(C)(C)NC(C)(C)C1)c2ccc(nn2)c3ccc(cc3O)C4C=NNC=4	Splicing modulator	RNU1-4,SNRPC,RNU1-3,RNU1-2,RNU1-1	58.7	0.0
1025	MYTRGTBDVGKKRO-UHFFFAOYSA-N	O=C(NCC(=O)N1CCCCC1)Nc3ccc2N=NSc2c3	PRMT3;allosteric PRMT3 inhibitor	PRMT3	73.6	0.0
1026	WCDLCPLAAKUJNY-UHFFFAOYSA-N	C1=NNC=C1C2C=NN3C=C(C=NC=23)c4ccc(cc4)N5CCOCC5	ALK2 inhibitor	TGFBR2	73.2	0.0
1027	NVOWFSVQTZTXSO-UHFFFAOYSA-N	OC(=O)c1cccc(c1)C2=NC(=NO2)c3ccc(Cl)cc3	Nurr1 Receptor Activators	NR4A2	76.2	0.0
1028	HQFNFOOGGLSBBT-AWNIVKPZSA-N	COc2cc(/C=C(#N)/C(=O)NC1=NN=C(S1)C(F)(F)F)ccc2OCc3ccc(cc3C(F)(F)F)C(F)(F)F	Estrogen-Related Receptor alpha (ERRalpha, ERR1) Inverse Agonists	ESRRA	60.4	0.0
1029	PLYJYKAWZXEBFC-WDNCENIBSA-N	CNC@@HC(=O)NC@HC4CCCCC4	Inhibitor of Apoptosis Proteins (IAP) Inhibitors;Apoptosis Inducers	BIRC2,XIAP	64.3	0.0
1030	FGPJLEXUYISLTH-UHFFFAOYSA-N	COc6ccc(Nc5ncc(Cl)c(Nc1ccc(c2CN(C)C(=O)c12)N3CCC(CC3)N4CCN(C)CC4)n5)c(c6)OC	FAK inhibitor	PTK2	55.9	0.0
1031	NBYATBIMYLFITE-UHFFFAOYSA-N	CCCCCCCCCCSi(C)CCC(=O)NC(Cc1ccc(C)cc1)c2ccccc2	ACAT Inhibitors	SOAT1	72.4	0.0
1032	VXDKQRWTOJFQKH-BJZITVGISA-N	ONC(=O)CC@@HC(=O)N[C@@H]2C@HCc3ccccc23	Aggrecanase Inhibitors	ADAMTS4,ADAMTS5	80.8	0.0
1033	URWCXPXBBITYLR-UHFFFAOYSA-N	CNc1cc(nc(N)n1)c2cccc(Cl)c2Cl	NUDT1 gene inhibitor	NUDT1	63.9	0.0
1034	OQLODOGGOMSJDF-MRXNPFEDSA-N	CCc1ccccc1c2cccc3NC(=Cc23)C(=O)NCC@@HC(O)=O	NMDA Glycine-Site Modulators;Lysophospholipid edg6 (S1P4) Receptor Agonists;“NMDA Glycine-Site Modulators;Lysophospholipid edg6 (S1P4) Receptor Agonists”	S1PR4,GRIN1	69.7	0.0
1035	KTXBOOWDLPUROC-UHFFFAOYSA-N	CC(CNC(=O)c1cccnc1)NC(=O)c2cccnc2	“NAD+ ADP-Ribosyltransferase (poly(ADP-ribose)polymerase;PARP) Inhibitors;Lipid Peroxidation Inhibitors;Free Radical Scavengers”;NAD+ ADP-Ribosyltransferase (poly(ADP-ribose)polymerase;PARP) Inhibitors;Lipid Peroxidation Inhibitors;Free Radical Scavengers	PARP1	66.9	0.0
1036	XQYASZNUFDVMFH-CQSZACIVSA-N	C[C@@H]2CN(Cc1ccc(F)cc1)CCN2C(=O)COc3ccc(Cl)cc3NC(N)=O	Chemokine CCR1 Antagonists	CCR1	14.9	11.9
1037	SDJLVPMBBFRBLL-UHFFFAOYSA-N	CCN(CCCl)Cc1ccccc1Br	Adrenergic Neuron Blockers	SLC22A3,SLC22A2	72.2	0.0
1038	MZDYABXXPZNUCT-UHFFFAOYSA-N	CCCN(CCC)CC1CCCCN1CCNC(=O)N4c2ccccc2C(=O)Nc3cccnc34	dual CHRM2/CHRM4 antagonist	CHRM2,CHRM4	65.5	0.0
1039	YKYCELLZOAVFCT-UHFFFAOYSA-N	Cc1ccc(cc1)S(=O)(=O)NC2=NN=C(S2)c3ccccc3	Kynurenine 3-Monooxygenase Inhibitors	KMO	47.6	0.0
1040	KLJQHLQVCFUHRQ-UHFFFAOYSA-N	COc1ccc(cc1)OCC3c2cc(OC)c(cc2CCN3C(=O)c4ccc(Cl)cc4)OC	NMDA NR2C Receptor Ligands;NMDA NR2D Receptor Ligands	GRIN2C,GRIN2D	61.3	0.0
1041	OOPCWGWDZXXLFV-RVDMUPIBSA-N	CCN(CC)C(=O)/C=C()/c2ccc(OCc1c(F)cccc1F)c(c2)OCC(O)=O	Leukotriene BLT (LTB4) Antagonists	LTB4R2	53.8	0.0
1042	JTEGQNOMFQHVDC-NKWVEPMBSA-N	NC2C=CN([C@@H]1CSC@HO1)C(=O)N=2	Reverse Transcriptase Inhibitors	POLB,POLG,POLD1,POLD2,POLE,POLE2,POLH,POLD3,POLQ,TENT4A,POLI,POLG2,POLL,POLM,POLK,POLE3,POLE4,POLD4,POLN	66.6	0.0
1043	SFNLLCUAISZNRV-UHFFFAOYSA-N	O=C(NC(=O)c1c(F)cccc1Cl)NC3c2ccccc2c4ccccc34	PPIA gene inhibitor	PPIA	67.4	0.0
1044	VCRGLZYPNNAVRP-JTQLQIEISA-N	CC1(C)CCC(CC1)NC(=O)C@@HCCC(O)=O	NMDA Glycine-Site Modulators;Norepinephrine Reuptake Inhibitors	SLC6A2	60.5	0.0
1045	YNGFNKUXMJZNCR-UHFFFAOYSA-N	Cc1nccn1c2sc(Nc3cnccn3)nc2c4cccc(C#N)c4	Adenosine A2B Antagonists;Adenosine A3 Antagonists	ADORA2B,ADORA3	61.7	0.0
1046	JWOGUUIOCYMBPV-GMFLJSBRSA-N	CCC(=O)CCCCC[C@@H]4NC(=O)[C@H]1CCCCN1C(=O)C@@H C@@HCC	HDAC inhibitor	HDAC3,HDAC4	13.1	16.0
1047	LNEPOXFFQSENCJ-UHFFFAOYSA-N	OC2(CCN(CCCC(=O)c1ccc(F)cc1)CC2)c3ccc(Cl)cc3	Dopamine D2 receptor inverse agonist;Dopamine D3 receptor inverse agonist;ADRA1B antagonist	ADRA1B	64.2	0.0
1048	RWNSISJNBAQNTF-NSHDSACASA-N	NC@HC2CCCCC2	Dipeptidyl Peptidase VIII (DPP8) Inhibitors;Dipeptidyl Peptidase IX (DPP9\| DPRP2) Inhibitors;Dipeptidyl Peptidase IV (CD26\| DPP-IV\| DP-IV) Inhibitors	DPP8	65.3	0.0
1049	UGCRBILAPBGGAB-UHFFFAOYSA-N	COc1ccc(cc1C3C=CC2=NON=C2C=3)c4ccncc4	Phosphodiesterase PDE4D Inhibitors;TNF-alpha Production Inhibitors	PDE4D	57.7	0.0
1050	AZGIWMKLPRJOPT-UHFFFAOYSA-N	CC2=NC1=C(C=NN1C(N)=C2c3ccc(F)cc3)c4cccc(c4)N5CCN(C)CC5	Src Kinase Inhibitors;Inhibitors of Signal Transduction Pathways;Abl Kinase Inhibitors;EphB4 Inhibitors;“Src Kinase Inhibitors;Inhibitors of Signal Transduction Pathways;Abl Kinase Inhibitors;EphB4 Inhibitors”	ABL1,EPHB4,SRC,ABL2	69.9	0.0
1051	ZBNZXTGUTAYRHI-UHFFFAOYSA-N	Cc1cccc(Cl)c1NC(=O)C4=CN=C(Nc2cc(nc(C)n2)N3CCN(CCO)CC3)S4	Src Kinase Inhibitors;Inhibitors of Signal Transduction Pathways;Bruton’s Tyrosine Kinase (BTK) Inhibitors;Bcr-Abl Kinase Inhibitors	ABL1,ABL2,BTK,FYN,LCK,MAPK12,SRC,YES1	57.3	0.0
1052	HYFHYPWGAURHIV-JFIAXGOJSA-N	COC(=O)CC@(CCCC(C)(C)O)C(=O)O[C@@H]4C(=C[C@]15CCCN1CCc3cc2OCOc2cc3[C@H]45)OC	“Translation inhibitor;treatment of orphan leukemia;Elongation inhibitor;Treatment of orphan leukemia”;Translation inhibitor;treatment of orphan leukemia;Elongation inhibitor;Treatment of orphan leukemia	EIF4E	41.7	0.8
1053	SDHTXBWLVGWJFT-UMXDBTPVSA-N	CC1(C)CCC@H[C@]23COC@(C@@H[C@H]12)[C@@]45C(O)C@@HC(=C)C5=O		NLRP3	65.0	0.0
1054	CJLMANFTWLNAKC-UHFFFAOYSA-N	COc1cc(cc(OC)c1OC)c2cc(cnc2N)c3cccc(O)c3	ACVRL1 gene inhibitor	ACVRL1	60.2	0.0
1055	JBHUBOISLBWHAR-UHFFFAOYSA-N	CN1CCN(CC1)C2=Nc3cc(F)ccc3Nc4sc(C)cc24	DRD1 antagonist	DRD1	71.1	0.0
1056	BYXZFAIHAQVBAH-XYOKQWHBSA-N	OC(=O)CNC(=O)/C(=Ccccc(Br)c1)/NC(=O)C2=CC=CO2	ADAM12 gene inhibitor	ADAM12	68.6	0.0
1057	BOOROEDYUBEHOH-UHFFFAOYSA-N	CC2Nc1ncnc(c1C=2C)N3CCC(CN)(CC3)C(=O)Nc4cccc(c4)OC(=O)N(C)C	LIMK1 gene inhibitor;LIMK2 gene inhibitor	LIMK1,LIMK2	66.4	0.0
1058	NVAHQQYCEWEDKM-UHFFFAOYSA-N	CN6C(=O)N(C4CCN(CCCN3N=C(c1ccc(cc1)C(F)(F)F)C2CN(CCC=23)S(C)(=O)=O)CC4)c5cc(Cl)ccc56	Cathepsin S Inhibitors	CTSS	70.4	0.0
1059	BJFSUDWKXGMUKA-UHFFFAOYSA-N	COc1cc(c(cc1CN(C)C)OC)C2=CN(C)C(=O)c3cnccc23	BRD7/9 inhibitor;BRD9 gene inhibitor	BRD7,BRD9	68.3	0.0
1060	LZAXPYOBKSJSEX-GOSISDBHSA-N	Cc3ccc2N=C1N(CC[C@@]1(O)C(=O)c2c3)c4ccccc4	“MYH9 gene inhibitor;MYH10 gene inhibitor”;MYH9 gene inhibitor;MYH10 gene inhibitor	MYH9,MYH10	59.6	0.0
1061	ANYJUPCHANVRRC-DRGJWEBESA-N	CN1N=NC(=N1)N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)Cc4cc3cc(F)c(F)cc3nc4N5CCC[C@@H]5[C@@H]6CCC@HC(O)=O	Cholesteryl Ester Transfer Protein (CETP) Inhibitors	CETP	70.6	0.0
1062	UUOJIACWOAYWEZ-UHFFFAOYSA-N	CC2=Cc1c(cccc1N2)OCC(CNC(C)(C)C)OC(=O)c3ccccc3	beta1-Adrenoceptor Antagonists	ADRB1	65.7	0.0
1063	OUONONTYGQGSHC-UHFFFAOYSA-N	CCCc3c(ccc2C=C(C(=O)Nc1ccc(CN)cc1)C(=O)Oc23)OC	Lysophospholipid edg1 (S1P1) Receptor Agonists	S1PR1	66.4	0.0
1064	IVYQPSHHYIAUFO-VXKWHMMOSA-N	CC(C)CC@HC(=O)N3CCN(CC3)C(=O)C@HNS(=O)(=O)c4ccc(Cl)cc4Cl	TRPV4 gene stimulator	TRPV4	80.0	0.0
1065	CYCBWXXBSATYMI-QZWVJJBASA-N	C[N+]2(CCc1ccccc1)CCC[C@@H]2COC(=O)C(O)(c3ccccc3)c4ccccc4	CHRM3 antagonist	CHRM3	64.6	0.0
1066	WWFLLNOJGAOPHX-SMSORMJASA-N	O=C(NC3CCN(C[C@@H]1CCCN2CCCC[C@H]12)CC3)C5=Cc4c(cccc4N5)OCC6=COc7ccc(Cl)cc67	Chemokine CCR2 (MCP-1 Receptor) Antagonists	CCR2	52.5	0.0
1067	OCJYIGYOJCODJL-UHFFFAOYSA-N	Cc4cccc(CN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3)c4	PCYT2 inhibitor	NR1I3,PCYT2	70.4	0.0
1068	ISTCAWFMNVHHRU-UHFFFAOYSA-N	COc1cccc(c1)Oc2ccc(cc2)NC(=O)C3CC3	Melatonin MT2 Receptor Ligands	MTNR1B	74.0	0.0
1069	RATFAFAWIWHLMR-UHFFFAOYSA-N	CN6C(c1ccccc1)=C(C4=CN(CCC(=O)Nc2ccc(cc2)c3ccccc3)N=N4)c5cc(C(O)=O)c(O)cc56	Protein Tyrosine Phosphatase SHP-2 (PTP2C) Inhibitors	PTPN11	62.4	0.0
1070	HJSQVJOROCIILI-UHFFFAOYSA-N	CN(C)C(=O)CC2=NN(c1ccccc1)C(=O)C4=C2c3ccc(Cl)cc3N4C	Peripheral Benzodiazepine Receptor (PBR) Ligands	TSPO	57.1	0.0
1071	QOSIJVVNNGXEKE-INIZCTEOSA-N	OC(=O)CC@HNC(=O)Cc2cccc(Cl)c2	GPR43 antagonist	FFAR2	84.9	0.0
1072	WMFBXKZFGHSRHI-UHFFFAOYSA-N	COC(=O)C1C(=NOC=1C2C=NN(C=2C(F)(F)F)c3cccc(Cl)c3)c4c(Cl)cccc4Cl	Inhibitor of pyrimidine biosynthesis	DHODH	72.3	0.0
1073	NSMRMZWAHUBRPG-UHFFFAOYSA-N	NC(=O)CCNc1cc(ccn1)c3ccnc(Nc2cccc(Cl)c2)n3	CDK1 Inhibitors	CDK1	29.9	4.5
1074	MEICIUGVENCLKP-UHFFFAOYSA-N	COc1ccc(c(C)c1)C3=C(C)OC2=C(C(C)=NN23)N4N=C(C)N=C4C	CRF-1 receptor antagonist;CRF1 Antagonists	CRHR1	64.4	0.0
1075	SHGAZHPCJJPHSC-XFYACQKRSA-N	C/C(/C=C/C1=C(C)CCCC1(C)C)=C=C()=C/C(O)=O	Retinoid RAR Agonists	RARA,RARB,RARG	71.9	0.0
1076	MZYNHNDFHWNIIU-INIZCTEOSA-N	OCc1ccc(cc1)OCC(=O)N2CCC@@HOc3ccccc3C(F)(F)F	SCD inhibitor	SCD	53.6	0.0
1077	BXVNPOBNVRBOOV-UHFFFAOYSA-N	Cc1cc(nc2ccc(cc12)NC(=O)C3CCCCC3)N4CCOCC4	Glucosylceramidase inhibitor	GBA1	56.5	0.0
1078	BCWCEHMHCDCJAD-UHFFFAOYSA-N	Cc1ccc(cc1)C(=O)C(=O)c2ccc(C)cc2	Carboxylesterase Inhibitors	CES1,CES2,CES3,CES1P1,CES5A	35.5	3.8
1079	XRCFXMGQEVUZFC-UHFFFAOYSA-N	COc1ccc(cc1)C3C(=O)c2ccccc2C3=O	gamma carboxylation inhibitor	GGCX	51.6	0.0
1080	JAMULYFATHSZJM-UHFFFAOYSA-N	O=C2C=C(Oc1c(cccc12)c4cccc5c3ccccc3Sc45)N6CCOCC6	Inhibitors of Signal Transduction Pathways;DNA-Dependent Protein Kinase (DNA-PK) Inhibitors;DNA Repair Inhibitors;“Inhibitors of Signal Transduction Pathways;DNA-Dependent Protein Kinase (DNA-PK) Inhibitors;DNA Repair Inhibitors”	PRKDC,XRCC6	70.5	0.0
1081	MIJYXULNPSFWEK-GTOFXWBISA-N	CC5(C)CC[C@@]4(CC[C@]3(C)C(=CC[C@@H]2[C@@]1(C)CCC@HC(C)(C)[C@@H]1CC[C@]23C)[C@@H]4C5)C(O)=O	Insulin Secretagogues;Secretory Phospholipase A2 (sPLA2) Inhibitors;LDL Antioxidants;G-Protein Coupled Bile Acid Receptor 1 Agonists;Protein Tyrosine Phosphatase PTP-1B Inhibitors	PLA2G2A,PTPN1,PTPN2,AKR1B10,GPBAR1	76.5	0.0
1082	DOUMFZQKYFQNTF-WUTVXBCWSA-N	OC(=O)C@@HOC(=O)/C=C/c2ccc(O)c(O)c2	“Angiogenesis Inhibitors;Antioxidants;4-aminobutyrate transaminase inhibitor”;Angiogenesis Inhibitors;Antioxidants;4-aminobutyrate transaminase inhibitor	ABAT	70.7	0.0
1083	VOEDRUGFNJEWGQ-VMPITWQZSA-N	COC(=O)C/C=C/c1ccccc1		PAM	69.0	0.0
1084	YLPZTDCVMOWRPZ-CVEARBPZSA-N	CN5C=C(CNC1=CC(=NC2=CC=NN12)OC[C@H]3C[C@@H]3c4ccccn4)C=N5	PDE10A gene inhibitor	PDE10A	68.0	0.0
1085	IQGJUDFNHPTCGC-UHFFFAOYSA-N	CC1N=C(SC=1C(=O)NCc2cccnc2)N4C=NN(Cc3ccc(cc3)C(F)(F)F)C4=O	SCD inhibitor	SCD	76.8	0.0
1086	GPXBXXGIAQBQNI-UHFFFAOYSA-N	CCCS(=O)(=O)Nc4ccc(F)c(C(=O)C1=CNc2ncc(cc12)c3ccc(Cl)cc3)c4F	Inhibitors of Signal Transduction Pathways;Raf kinase B Inhibitors	BRAF	73.2	0.0
1087	WTNCKLVOKCXDAU-CYBMUJFWSA-N	CC@@(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)N2CCNCC2)C(F)(F)F	Pyruvate Dehydrogenase Kinase (PDHK;PDK) Inhibitors	PDK2,PDK3,PDK4	65.8	0.0
1088	QPKKAIMODKGHRH-UHFFFAOYSA-N	CCN(Cc1cccc(c1)c3ccnc(Nc2cccc(c2)N+=O)n3)C(C)C	Antimitotic Drugs;Inhibitors of Signal Transduction Pathways;Aurora-A (ARK1) Kinase Inhibitors;Glycogen Synthase Kinase 3 beta (GSK-3beta\| tau Protein Kinase I) Inhibitors;Cyclin-Dependent Kinase Inhibitors	GSK3B,AURKA,CDKL5	9.6	16.8
1089	VRQMAABPASPXMW-HDICACEKSA-N	COc4cc(CCC3C=C(NC(=O)c1ccc(cc1)N2CC@@HNC@@HC2)NN=3)cc(c4)OC	FGFR1 gene inhibitor	FGFR1	36.6	2.3
1090	LKJVGMXETAHJKU-AVRDEDQJSA-N	CC(=O)N[C@@H]4CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]2(Cc3ccc(C#N)cc3)C4	Cell Adhesion Inhibitors;Integrin alphaLbeta2 (LFA-1) Antagonists;Tachykinin NK1 Antagonists	TACR1	72.0	0.0
1091	IEJXVRYNEISIKR-UHFFFAOYSA-N	Nc2cc(Cl)c(N=C1NCCN1)c(Cl)c2	alpha2-Adrenoceptor Agonists	ADRA1A,ADRA2A	77.3	0.0
1092	IWQKAMJGVIHECB-UHFFFAOYSA-N	[O-][N+](=O)C1=CC=CC2=NSN=C12	Thioredoxin Reductase Inhibitors	TXNRD1,TXNRD2	69.7	0.0
1093	JFTJDUMMWOSHFL-RXMQYKEDSA-N	OC(=O)[C@H]1CCCN1C(=O)COP(O)(=O)OP(O)(O)=O	Cholesterol Biosynthesis Inhibitors	MVD	59.1	0.0
1094	FFNWMBDISAYHDC-UHFFFAOYSA-N	CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC	5-HT4 and 5-HT3 antagonist	HTR4,HTR3B,HTR3C,HTR3D,HTR3E	56.1	0.0
1095	MWLSOWXNZPKENC-UHFFFAOYSA-N	CC(C2=Cc1ccccc1S2)N(O)C(N)=O	5-Lipoxygenase inhibitor;5-Lipoxygenase Inhibitors;Leukotriene Synthesis Inhibitors	ALOX5	72.9	0.0
1096	VBIYDORVDCFKHM-UHFFFAOYSA-N	[O-][N+](=O)c1cccc(c1)C(=O)NC3=Nc2ccccc2N3CCCO	Interleukin-1 Receptor-Associated Kinase (IRAK) Inhibitors	IRAK1,IRAK2	70.2	0.0
1097	LYNOGBKNFIHKLE-UHFFFAOYSA-N	CCCCc1ccc(N/C=N/O)c(C)c1	20-HETE receptor antagonist	CYP4A11	66.1	0.0
1098	SXIIFTDRVOJBPT-MOPGFXCFSA-N	CC(C)(C)CC@HC(=O)NC@HCOCc2ccccc2	Cathepsin S Inhibitors	CTSS	63.5	0.0
1099	DCKZGFRFXGBGOQ-UHFFFAOYSA-N	O=S(=O)(Nc1ccc(cc1)NS(=O)(=O)c2ccc(Cl)cc2)c3ccc(Cl)cc3	Carboxylesterase Inhibitors	CES1,CES2,CES3,CES1P1,CES5A	58.9	0.0
1100	FPCCSQOGAWCVBH-UHFFFAOYSA-N	O=C(C3CCN(CCN2C(=O)Nc1ccccc1C2=O)CC3)c4ccc(F)cc4	5-HT2 Antagonists	HTR2A	65.8	0.0
1101	JLYAXFNOILIKPP-KXQOOQHDSA-N	CC6(C)CCC(=C(CN1CCN(CC1)c2ccc(cc2)C(=O)NS(=O)(=O)c3cc(c(cc3)NC@HCSc5ccccc5)S(=O)(=O)C(F)(F)F)C6)c7ccc(Cl)cc7	BCL-2/xL inhibitor;Apoptosis Inducers;Bcl-2 Inhibitors;Bcl-xl Inhibitors;Bcl-w Inhibitors	BCL2,BCL2L1,BCL2L2	54.6	0.0
1102	RDONXGFGWSSFMY-UHFFFAOYSA-N	CCS(=O)(=O)Nc2ccc(Oc1ccc(F)cc1F)c(c2)C3=CN(C)C(=O)C4NC=CC3=4	Bromodomain-Containing Protein 4 (Brd4, HUNK1) Inhibitors	BRD4	32.7	3.5
1103	QQKKPWJFHBFCTH-UHFFFAOYSA-N	CN6C=C(C1C(=O)NC(=O)C=1C3=C2CC(CN)CCN2c4ccccc34)c5ccccc56	Protein Kinase C (PKC) Inhibitors	PRKCH	48.8	0.3
1104	AJFGLTPLWPTALJ-SSDOTTSWSA-N	NC@@(CC1=CNC=N1)C(O)=O	Histidine Decarboxylase Inhibitors	HDC	36.9	1.6
1105	QMGUOJYZJKLOLH-UHFFFAOYSA-N	CN(C)CCCN5C=C(C1C(=O)NC(=O)C=1C2=CNc3ccccc23)c4ccccc45	CDK4/Cyclin D1 Inhibitors;Leucine-Rich Repeat Kinase 2 (LRRK2;Dardarin) Inhibitors;Protein Kinase C (PKC) Inhibitors	CCND1,CDK4,PRKCG,PRKCH,PRKCI,PRKCZ,RPS6KA1,RPS6KA2,RPS6KA3,RPS6KB2,LRRK2	43.2	1.1
1106	QSYLKMKIVWJAAK-UHFFFAOYSA-N	Cc5cc(Nc1ccc(cc1)NC(=O)c2ccc(cc2)Nc4ccnc3ccccc34)nc(N)n5	DNA Methyltransferase I Inhibitors	DNMT1	23.2	6.7
1107	ZGLXUQQMLLIKAN-SVIJTADQSA-N	COc1cc(cc(OC)c1OC)[C@@H]4c3cc2OCOc2cc3C[C@H]5COC(=O)[C@H]45	Cyclooxygenase-2 Inhibitors;Non-Steroidal Antiinflammatory Drugs;Angiogenesis Inhibitors	CASP3,PTGS2	33.9	6.3
1108	SALVHVNECODMJP-GNUCVDFRSA-N	CC(C)=CCC/C(/C)=C/CC/C(/C)=C/CN3C(=O)c1cccc(O)c1Nc2c(O)cc(O)cc23	Apoptosis Inducers;5-Lipoxygenase Inhibitors;Peripheral Benzodiazepine Receptor (PBR) Ligands;MAPK-Activated Protein Kinase Inhibitors	ALOX5,TSPO	44.1	1.0
1109	DVMCMTVFXINJGW-IRXDYDNUSA-N	O=C(Nc1ccc(Cl)cn1)[C@H]2CN(CC(F)F)C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O	Known FactorXa inhibitor	F10	71.3	0.0
1110	UFGBGFMPBMEVMI-UHFFFAOYSA-N	CC1=CC(=O)Oc2cc(ccc12)OS(N)(=O)=O	Steryl Sulfatase Inhibitors	STS	66.3	0.0
1111	WEVYNIUIFUYDGI-UHFFFAOYSA-N	NC(=O)c1cccc(c1)c3cc(Nc2ccc(cc2)OC(F)(F)F)ncn3	Bcr-Abl Kinase Inhibitors;Inhibitors of Signal Transduction Pathways;“Bcr-Abl Kinase Inhibitors;Inhibitors of Signal Transduction Pathways”	ABL1,ABL2	63.1	0.0
1112	QMDKVNSQXPVCRD-RQNOJGIXSA-N	CNCCN(C)CC1=CNN=C1c2ccc(cc2)O[C@@H]3CC@HOCCC4CCOCC4	PRMT6 inhibitor;PRMT6 gene inhibitor	PRMT6	67.2	0.0
1113	NDIKFKQBWGMLCA-DEOSSOPVSA-N	CC1=NOC(C)=C1CN3C=C(C#N)c2cc(ccc23)Oc4ccc(cc4)NC(=O)[C@@H]5CCCN5	inhibition of PFKFB3 leads to inhibition of glycolysis;PFKFB3 inhibitor	PFKFB3	73.8	0.0
1114	FPQQERRFPULCIK-UHFFFAOYSA-N	COc1cncc(c1)c3cnc(NC2CCNCC2)c4NC(=O)C(C)=Cc34	ATAD2 inhibitor	ATAD2	57.1	0.0
1115	VUVUVNZRUGEAHB-CYBMUJFWSA-N	COc1cc4c(cc1C2C(C)=NOC=2C)ncc5NC(=O)N(C@Hc3ccccn3)c45	BRD2/3/4/T BET familiy inhibitor;BRD4 gene inhibitor	BRD4	38.5	2.3
1116	KZYCUCAZAITGMW-UHFFFAOYSA-N	Cc1ccc(cc1)C2=CS(=O)(=O)CCCS2(=O)=O	Galanin GAL1 Antagonists	GALR1	71.9	0.0
1117	MAEIEVLCKWDQJH-UHFFFAOYSA-N	CCCCNc1cc(cc(c1Oc2ccccc2)S(N)(=O)=O)C(O)=O	Inhibits the sodium-potassium ATPase pump	CA4,CA5A,GPR35,SLC12A1,SLC12A2,SLC12A4,CA5B,SLC12A5	76.0	0.0
1118	OLIKCJUMYWSDIV-UHFFFAOYSA-N	CC2Oc1ccccc1C=2Cc3cc(I)c(OCC(O)=O)c(I)c3	Antithyroid Drugs	CHRM2,THRA	67.8	0.0
1119	ZPANWZBSGMDWON-UHFFFAOYSA-N	Oc2ccc1ccccc1c2Cc4c(O)ccc3ccccc34	Antiamyloidogenic Agents	APP	68.3	0.0
1120	HIWQJAGWEWRIIP-UHFFFAOYSA-N	Cc1ccccc1NC(=O)C3=C(C)NC2CCCC(=O)C=2C3C4=CC=CO4	GPR41 agonist	FFAR3	72.4	0.0
1121	DMDGGSIALPNSEE-UHFFFAOYSA-N	NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O	Carbonic anhydrase inhibitor	CA5B	69.7	0.0
1122	IKNOZZKXIDSTRN-PXLJZGITSA-N	CC1=CC(=O)Oc2cc(ccc12)NC(=O)C@HNC(=O)C@HNC(=O)OCC5c4ccccc4c6ccccc56	GALR2 agonist	GALR2	69.3	0.0
1123	YBZBAKCPGGZDTH-UHFFFAOYSA-N	C(C(NC1=NCCS1)c2ccccc2)c3ccccc3	alpha2A(2D)-Adrenoceptor Agonists;alpha2B-Adrenoceptor Agonists	ADRA2A,ADRA2B	60.8	0.0
1124	SDYVNFZZVKLIRP-UHFFFAOYSA-N	CCCSC(=O)CCc1ccc(O)c(O)c1	NFE2L2 stimulator/agonist	NFE2L2	52.7	0.0
1125	YQYVFVRQLZMJKJ-UHFFFAOYSA-N	CC1C2Cc3ccc(O)cc3C1(C)CCN2CC4CC4	Opioid agonist-antagonists	OPRD1,OPRK1,OPRM1	64.2	0.0
1126	GKCBAIGFKIBETG-UHFFFAOYSA-N	CCCCNc1ccc(cc1)C(=O)OCCN(C)C		SCN1A,SCN3A,SCN8A,SCN1B,SCN7A,SCN3B	70.3	0.0
1127	WJQBOBGVBBZLJU-OAHLLOKOSA-N	O=C(N[C@@H]1CCCC2=C1Nc3ccc(Cl)cc23)c4ccccn4	Inhibitor of pyrimidine biosynthesis	DHODH	78.4	0.0
1128	KCWGETCFOVJEPI-UHFFFAOYSA-N	COc2ccc1SCCN(Cc1c2)C(=O)CCN4CCC(Cc3ccccc3)CC4	RyR2/FKBP12.6 Complex Antagonists;Calcium Channel Blockers	RYR2	52.7	0.0
1129	BMSOUOUGKACGBB-UHFFFAOYSA-N	CC(=O)NC1=NC(=C(S1)c2ccncc2)c3cc(C)cc(C)c3	Adenosine A3 Antagonists	ADORA3	56.0	0.0
1130	XQGZSYKGWHUSDH-UHFFFAOYSA-N	OC(=O)c1ccc(cc1)OCCN2C=CN=C2	Thromboxane Synthase Inhibitors	TBXAS1	56.0	0.0
1131	STKOFLRHQQCLDD-UHFFFAOYSA-N	COCCN3C(=Nc2c(c(Cc1cccnc1S(C)=O)cc(OC)c23)C(F)(F)F)c4ccc(cc4)C(C)C	Calcium-Sensing Receptor (CaSR) Antagonists	CASR	55.0	0.0
1132	MAEKBOFLYVOEBZ-UHFFFAOYSA-N	O=S(=O)(Nc4nc(NCCc1ccccc1)nc3CCN(Cc2ccccc2)Cc34)c6ccc5ccccc5c6	Calmodulin-Dependent Protein Kinase II (CaMK-II) Inhibitors;Myosin Light Chain Kinase (MLCK) Inhibitors;“Calmodulin-Dependent Protein Kinase II (CaMK-II) Inhibitors;Myosin Light Chain Kinase (MLCK) Inhibitors”	MYLK,CAMK2A	72.3	0.0
1133	JKHYOWBRQRJSTQ-OAQYLSRUSA-N	COC(=O)N[C@@H]2Cc1ccc(cc1C2)NC(=O)c3cccc(C)c3c4ccc(cc4)C(F)(F)F	Microsomal Triglyceride Transfer Protein (MTTP) Inhibitors;ApoB Secretion Inhibitors	APOB,MTTP	63.7	0.0
1134	PENIBPKELSMGQC-ZSOIEALJSA-N	[O-][N+](=O)c3ccc(O)c(/C=C21ccccc1C\2=O)c3	Palmitoyl Acyltransferase Inhibitors	ZDHHC17	75.1	0.0
1135	JQUJTHQSFVWZEH-UHFFFAOYSA-N	CSC2SC(C1C=CN(N=1)C(C)=O)=C3CC(C)(C)CC(=O)C=23		GABRA5	35.0	1.8
1136	VHYTVSSUVKUYOG-UHFFFAOYSA-N	COc1ccc(Br)c(c1)C3=Nc2ccccc2C(=O)O3	Inhibitors of Blood Coagulation Pathways;Coagulation Factor VIIa Inhibitors	F7	52.7	0.0
1137	ZSHHRBYVHTVRFK-UHFFFAOYSA-N	NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl	Carbonic Anhydrase Type I Inhibitors;Carbonic Anhydrase Type II Inhibitors	CA2	75.1	0.0
1138	GYLDXIAOMVERTK-UHFFFAOYSA-N	CC(C)N4N=C(c2ccc1OC(N)=Nc1c2)c3c(N)ncnc34	Mammalian Target of Rapamycin (mTOR;FRAP1) Inhibitors;Phosphatidylinositol 3-Kinase delta (PI3Kdelta) Inhibitors;Phosphatidylinositol 3-Kinase alpha (PI3Kalpha) Inhibitors;Phosphatidylinositol 3-Kinase gamma (PI3Kgamma) Inhibitors	MTOR,PIK3CA,PIK3CD,PIK3CG	59.7	0.0
1139	HEFNNWSXXWATRW-UHFFFAOYSA-N	CC(C)Cc1ccc(cc1)C(C)C(O)=O	Cyclooxygenase-3 Inhibitors;Cyclooxygenase-1 Inhibitors;Cyclooxygenase-2 Inhibitors;Non-Steroidal Antiinflammatory Drugs;NF-kappaB (NFKB) Activation Inhibitors	PTGS1,PTGS2	79.3	0.0
1140	XVECMUKVOMUNLE-UHFFFAOYSA-N	NC1=NNc2nnc(cc12)C3C(=NN4C=CC=CC=34)c5ccccc5	ERK1 Inhibitors;ERK2 Inhibitors	MAPK1,MAPK3	61.7	0.0
1141	HEFNNWSXXWATRW-JTQLQIEISA-N	CC(C)Cc1ccc(cc1)C@HC(O)=O	Cyclooxygenase (COX) Inhibitors;Non-Steroidal Antiinflammatory Drugs	PTGS1,PTGS2	59.8	0.0
1142	BKVIWGRFRKLFIO-UHFFFAOYSA-N	COc3cc(COc1cc(N)c(Cl)cc1C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(c3)OC	HTR4 antagonist	HTR4	56.2	0.0
1143	KGFYHTZWPPHNLQ-CQSZACIVSA-N	O=C(NC[C@@H]1CN(C(=O)O1)c2ccc(cc2)N3CCOCC3=O)C4=CC=C(Cl)S4	Known FactorXa inhibitor	F10	61.1	0.0
1144	ABGOSOMRWSYAOB-UHFFFAOYSA-N	Clc4cc3c(NC1CCCC1)nnc(c2ccncc2)c3cc4Cl	SUV420H1/H2 inhibitor;kmt5b and kmt5c inhibitor	KMT5B,KMT5C	62.5	0.0
1145	MTKHCEFATKQYMK-UHFFFAOYSA-N	CN1CCN(CC1)C3=Nc2cc(Cl)ccc2Nc4ccc(cc34)OS(=O)(=O)C(F)(F)F	Drugs Acting on Dopamine Receptors;Drugs Acting on 5-Hydroxytryptamine Receptors;Drugs Acting on Adrenoceptors;“Drugs Acting on Dopamine Receptors;Drugs Acting on 5-Hydroxytryptamine Receptors;Drugs Acting on Adrenoceptors”	DRD2,DRD3,HTR2A,HTR2C,DRD1,ADRB1	66.3	0.0
1146	HBYORZQNJPQOQI-UHFFFAOYSA-N	COc1ccc(cc1C(O)=O)S(=O)(=O)NC(=O)C2SC=CC=2SCc3ccc(Cl)c(Cl)c3		PTPRG	64.8	0.0
1147	BEENXQCDTFXZSE-UHFFFAOYSA-N	CCN(CC)Cc3ccc(CC2=Cc1cnc(C#N)nc1N2CC(C)(C)C)cc3	Cathepsin K Inhibitors	CTSK	63.3	0.0
1148	CZRCFAOMWRAFIC-UHFFFAOYSA-N	CCCCCCCCCCCCCCOC1=CC=C(O1)C(O)=O	Acetyl-CoA Carboxylase 1 (ACC1) Inhibitors;Acetyl-CoA Carboxylase 2 (ACC2) Inhibitors	ACACA,ACACB	70.6	0.0
1149	LARFZNXVNANWFD-MRXNPFEDSA-N	O[C@@H]1CCN(C1)c2ncc(cc2c3cncnc3)C(=O)Nc4ccc(cc4)OC(F)(F)F	Allosteric ABL1 inhibitor	ABL1,ABL2	57.0	0.0
1150	VSNHCAURESNICA-UHFFFAOYSA-N	NC(=O)NO	Nitric oxide donor;Ribonucleoside-Diphosphate Reductase Inhibitors;Antimetabolites	RRM1	70.6	0.0
1151	GUJLUPNSRRNJKP-UHFFFAOYSA-N	Cc3nc(c2Oc1ccc(Cl)cc1c2n3)N4CCN(C)CC4	HRH4 antagonist	HRH4	64.8	0.0
1152	DJLOPBNMNYCRDV-SQHAQQRYSA-N	Cc4cccc(CC@HC(=O)NC@HCOCc3cccc(c3)C(O)=O)c4	Cathepsin L Inhibitors	CTSV,CTSL3P	74.2	0.0
1153	UQRORFVVSGFNRO-UTINFBMNSA-N	CCCCN1CC@H C@@H C@H[C@H]1CO	SGLT-3 Activators;Pharmacological Chaperones;alpha-Glucosidase Inhibitors;Ceramide Glucosyltransferase Inhibitors	GAA,SLC5A4,UGCG	74.6	0.0
1154	VWVYLBIQWASACG-UHFFFAOYSA-N	NC(CC1CCCCC1)P(O)(O)=O	Leucine Aminopeptidase inhibitor	LAP3	56.0	0.0
1155	XGCZRGJUCNQVCO-XFAJEYMZSA-N	CCC@HC(=O)O[C@H]3CC@@HC=C4C=CC@H C@H[C@@H]34	LFA-1/ICAM-1 Interaction Inhibitors	ICAM1	62.0	0.0
1156	JCFYHERKXJTSGF-UHFFFAOYSA-N	CC1=NOC(C)=C1c3cc(COc2ccc(CCC(O)=O)c(F)c2)ccc3Cl	GPR40 agonist	FFAR1	58.6	0.0
1157	HRRBJVNMSRJFHQ-UHFFFAOYSA-N	COc1ccccc1N4CCN(CC(O)COc2cccc3ccccc23)CC4	alpha1D-Adrenoceptor Antagonists	ADRA1D	56.1	0.0
1158	AFVLVVWMAFSXCK-VMPITWQZSA-N	N#C/C(=Cccc(O)cc1)/C(O)=O	Monocarboxylate Transporter 1 (MCT1) Inhibitors	SLC16A1	66.1	0.0
1159	ZZIVMEREMOBTBA-UHFFFAOYSA-N	COC(=O)c1ccc(cc1)NC(=O)c2c(Cl)ccc(Cl)c2OC		TAS1R1	67.3	0.0
1160	DUBPJEDOCJXVKG-UHFFFAOYSA-N	CCOC(=O)c2cc1ccccc1nc2C	Histone N-Acetyltransferase (HAT) Inhibitors	HAT1	68.9	0.0
1161	VLIHQHQPGAWJCM-UHFFFAOYSA-N	O=C2CCc1cc(c(F)cc1N2)S(=O)(=O)Nc3ccc(F)c(Cl)c3	Pyruvate Kinase Isozyme M2 (PKM2) Activators	PKM	60.9	0.0
1162	AOXOYUCWJCCUDO-CMDGGOBGSA-N	ONC(=O)/C=C/c1cccc2ccccc12	Histone Deacetylase 8 (HDAC8) Inhibitors	HDAC8	67.0	0.0
1163	VPJXQGSRWJZDOB-UHFFFAOYSA-O	CN+(C)CCOC(N)=O	Cholinergics	CHRM1,CHRM5	63.5	0.0
1164	DDYJDIHOSRTMSE-FLIBITNWSA-N	CNC(=S)N/N=C1(=O)N\1CC=C	Apoptosis Inducers	RORA	58.1	0.0
1165	FLTBEMVEAFMWDD-UHFFFAOYSA-N	CC(=O)N1CCC(CC1)=C3c2ccc(Cl)cc2CCc4cccnc34	Histamine H1 Receptor Antagonists;Platelet-Activating Factor Receptor (PAFR) Antagonists;Non-Steroidal Antiinflammatory Drugs	HRH1,PTAFR	66.1	0.0
1166	UDMBCSSLTHHNCD-KQYNXXCUSA-N	Nc1ncnc2c1N=CN2[C@@H]3OC@H C@@H[C@H]3O	nucleotide;AMPK activator;“nucleotide;AMPK activator”	PRKAG1,FBP2,PRKAG2,PRKAG3	45.9	0.4
1167	NFIXBCVWIPOYCD-UHFFFAOYSA-N	CCN(CC)CCOc2ccc(Cc1ccccc1)cc2	Estrogen Receptor (ER) Antagonists;Histamine Receptor Antagonists	ESR1,LTA4H	65.2	0.0
1168	SISOFUCTXZKSOQ-ZHACJKMWSA-N	Cc2cccc(/C=C/c1ccccc1)n2	mgluR5 Antagonists	GRM5	70.4	0.0
1169	WINHZLLDWRZWRT-ATVHPVEESA-N	CCN(CC)CCNC(=O)C3=C(C)NC(/C=C1(=O)Nc2ccc(F)cc\12)=C3C		PTK2B,RET,FGFR3P1	78.2	0.0
1170	GWGNPYYVGANHRJ-GDBMZVCRSA-N	C[C@@H]2CN(Cc1ncccn1)C[C@H]2C4=CN3C(=NC=C3C(=O)N4)C5CCOCC5		PDE9A	65.4	0.0
1171	GGMKSZQCUBFLME-HJWRWDBZSA-N	O=C(/C=C(=O)Nc1cccc(Cl)c1)Nc2ccc(Br)cc2	XPO1 (CRM1) inhibitor	XPO1	61.2	0.0
1172	VMKPCENEHPIWJT-DOPYIHRPSA-N	CCOC(=O)CC@HC(=O)COC(=O)c2c(Cl)cccc2Cl	Caspase 1 (IL-1beta Converting Enzyme) Inhibitors;Non-Steroidal Antiinflammatory Drugs	CASP1	63.6	0.0
1173	RSQGZEAXODVTOL-UHFFFAOYSA-N	CCC(CC)N2C(O)=Nc1ncc(C#C)nc12		TNNI2,TNNT3	70.6	0.0
1174	PQCXVIPXISBFPN-UHFFFAOYSA-N	[O-][N+](=O)c1ccccc1C2C(=O)NC(=O)C=2Nc3ccc(O)c(Cl)c3		GSK3A,GSK3B	62.8	0.0
1175	ZWEMGIQYCJPRLW-UHFFFAOYSA-N	O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(C1)C2C=CN(N=2)c3ccccc3		MGLL	52.3	0.0
1176	KNPLCJZGNRGZAN-UHFFFAOYSA-N	COc1ccccc1NC(=O)Nc2ccc(cc2O)N+=O	Chemokine CXCR1 (IL-8 alpha Receptor) Antagonists;Chemokine CXCR2 (IL-8 beta Receptor) Antagonists	CXCR1,CXCR2	55.9	0.0
1177	RKEWSXXUOLRFBX-UHFFFAOYSA-N	CC(C)COc3ccc(CNC(=O)N(Cc1ccc(F)cc1)C2CCN(C)CC2)cc3	SELECTIVE inverse agonist on the serotonin receptor subtype 5-HT2A;HTR2A (5HT2A) inverse agonist;“SELECTIVE inverse agonist on the serotonin receptor subtype 5-HT2A;HTR2A (5HT2A) inverse agonist”	HTR2A,HTR5A	58.7	0.0
1178	OFZJKCQENFPZBH-UHFFFAOYSA-N	OC(=O)C1CCN(CC1)c2ncc(cc2Cl)C(=O)NC4=NC(C3=CC(Cl)=CS3)=C(S4)N5CCN(CC5)C6CCCCC6	Signal Transduction Modulators;Thrombopoietin Receptor (TpoR) Agonists	MPL	61.1	0.0
1179	ANGKOCUUWGHLCE-UHFFFAOYSA-N	C[N+]1(C)CCC(C1)OC(=O)C(O)(C2CCCC2)c3ccccc3	Muscarinic Antagonists	CHRM1,CHRM2,CHRM3	66.2	0.0
1180	XXUFNNVFZFVKGP-UHFFFAOYSA-N	CCOC(=O)N1CCN(CC1)C(=O)CN3Sc2nc(C)cc(C)c2C3=O	DTYMK inhibitor	DTYMK	68.6	0.0
1181	KWJRSHZSULRJHE-UHFFFAOYSA-N	Cc2ccc(OCCSc1ncccn1)c(Br)c2	“AMP-Activated Protein Kinase (AMPK) Activators;PRKA gene stimulator”;AMP-Activated Protein Kinase (AMPK) Activators;PRKA gene stimulator	PRKAA1,PRKAA2,PRKAB1,PRKAB2	67.2	0.0
1182	GLBZSOQDAOLMGC-UHFFFAOYSA-N	COc5cc4nccc(Oc3ccc(NC(=O)C1=C(C)N(CC(C)(C)O)N(C1=O)c2ccccc2)nc3)c4cc5	c-Met) Inhibitors;HGFR (MET	MET	72.6	0.0
1183	DDKOMKXCUXCQBS-UHFFFAOYSA-O	CN+(C)CC#CCOC(=O)Nc1cccc(Cl)c1	Muscarinic receptor agonist	CHRM1,CHRM4,CHRM5,CHRM2,CHRM3	72.2	0.0
1184	TZFNLOMSOLWIDK-JTQLQIEISA-N	CC@@(NN)C(O)=O	Dopa decarboxylase inhibitor	DDC	66.2	0.0
1185	MXXWOMGUGJBKIW-YPCIICBESA-N	O=C(/C=C/C=C/c2ccc1OCOc1c2)N3CCCCC3	ACAT Inhibitors;MAO-A Inhibitors;MAO-B Inhibitors	MAOA,MAOB,ACAT1	76.4	0.0
1186	UPCODGKQZAKIAC-UHFFFAOYSA-N	Nc1ccc(cc1)C3=Cc2c(ncnc2N3)N5CCCc4ccccc45	EGFR (HER1;erbB1) Inhibitors;Abl Kinase Inhibitors;Protein Kinase C (PKC) Inhibitors;“EGFR (HER1;erbB1) Inhibitors;Abl Kinase Inhibitors;Protein Kinase C (PKC) Inhibitors”	ABL1,EGFR,SRC,ABL2,ERBB2	81.2	0.0
1187	GSRTWXVBHGOUBU-UHFFFAOYSA-N	O=C2NC(=S)Nc3nc(c1ccccc1)c(nc23)c4ccccc4	inhibitor of dna ligase IV	LIG4	65.4	0.0
1188	VYZAPHKISNXMSJ-UHFFFAOYSA-N	COC(=O)c3ccc(CN2C(=O)C(=O)N(C(C)C)c1ccc(cc12)C(F)(F)F)cc3	Phosphodiesterase PDE4B Inhibitors	PDE4B	52.2	0.0
1189	JFNANCYIHVAEQV-RRPNLBNLSA-N	Cc1cc(C)cc(c1)C(=O)N(C)C@HC(=O)NC@@HC(O)=O	EDNRB gene inhibitor	EDNRB	63.1	0.0
1190	SEGYOKHGGFKMCX-UHFFFAOYSA-N	[O-][N+](=O)c1ccc(cc1)OC(=O)N2CCC(CC2)C(O)(c4ccc3OCOc3c4)c6ccc5OCOc5c6	Monoacylglycerol Lipase Inhibitors;Monoglyceride lipase inhibitor	MGLL	57.8	0.0
1191	VOXZDWNPVJITMN-SFFUCWETSA-N	C[C@]34CC[C@@H]2c1ccc(O)cc1CC[C@H]2[C@@H]3CC[C@H]4O	“Estrogen Receptor (ER) Agonists;Steroid 5alpha-Reductase Inhibitors”;Estrogen Receptor (ER) Agonists;Steroid 5alpha-Reductase Inhibitors	SRD5A1,SRD5A2	56.9	0.0
1192	RUWCWTXHTOBJIA-NHCUHLMSSA-N	CCCC[C@]2(CC)CS(=O)(=O)c1ccccc1C@Hc3ccccc3	Ileal Bile Acid Transporter (IBAT) Inhibitors	SLC10A2	50.4	0.0
1193	SMGZHCSEIBBFEJ-UHFFFAOYSA-N	CC2=Nc1ccccc1N2S(=O)(=O)c3ccc(F)cc3	Aldehyde dehydrogenase 3 inhibitor	ALDH3A1	60.8	0.0
1194	WJEOLQLKVOPQFV-UHFFFAOYSA-N	Cc1ccc(cc1NC2=NC(=CS2)c3cccnc3)NC(=O)c5ccc(CN4CCN(C)CC4)cc5	Inhibitors of Signal Transduction Pathways;FGFR3 Inhibitors;KIT (C-KIT) Inhibitors;Angiogenesis Inhibitors	FGFR3,KIT	65.5	0.0
1195	FELGMEQIXOGIFQ-UHFFFAOYSA-N	CC1=NC=CN1CC2CCC4=C(C2=O)c3ccccc3N4C	5-HT3 receptor antagonist	HTR3A,HTR3B,HTR3C,HTR3D,HTR3E	63.6	0.0
1196	ICMSWQUELAGTTR-FHWLQOOXSA-N	CCCC(CCC)C(=O)NC@@HC(=O)N1CCC[C@H]1C(=O)NC@HCCCNC(N)=N	Inhibitors of Blood Coagulation Pathways;Thrombin Inhibitors	PLG	60.1	0.0
1197	YCHGQICUQDEGMP-UHFFFAOYSA-N	CC1C(=NOC=1c2ccc(cc2Cl)C3CC3)C(=O)NC5C(=O)N(c4ccccc4F)N(C)C=5C	SMAD-1 inhibitor;SMURF1 inhibitor	SMURF1	54.0	0.0
1198	RRLCFCXRVBZHDG-UHFFFAOYSA-N	CN(C)CCC1=CNc2ccc(cc12)c3ccccc3	5-HT1D Agonists;HTR1D agonist	HTR1D	72.2	0.0
1199	XQYZDYMELSJDRZ-UHFFFAOYSA-N	COc3ccc(Cc1nccc2cc(OC)c(cc12)OC)cc3OC	Phosphodiesterase PDE10A Inhibitors	PDE4C,PDE10A,ENPP6	11.0	13.2
1200	DNUXGDOJLQYUTO-UHFFFAOYSA-N	Brc3ccc2Nc1cnccc1c2c3		CHUK	78.1	0.0
1201	WOYZHFHQSIRZAK-UHFFFAOYSA-N	Cc1ccccc1NCC2NCCN=2	ÃŽÂ±2-Adrenoceptors	ADRA2A	53.9	0.0
1202	YZRXTIGAQRIAEX-XMMPIXPASA-N	CC(C)(C)CC3NN=C4NC1CC(C)(C)CC(=O)C=1C@@(c2ccccc2)C=34		GSK3B	66.7	0.0
1203	UREBDLICKHMUKA-CXSFZGCWSA-N	C[C@@H]4C[C@H]3[C@@H]2CCC1=CC(=O)C=C[C@]1(C)[C@@]2(F)C@@HC[C@]3(C)[C@@]4(O)C(=O)CO	Antiinflammatory Drugs	NR3C1	66.7	0.0
1204	BYDKAYRDAFQMFD-ZMSDIMECSA-N	COc1ccc(c(F)c1)c4cc3OCC2=NNC(=O)C@@HN2c3cc4[C@@H]5CCN(C)C[C@@H]5C	PKC theta inhibitor	PRKCQ	64.6	0.0
1205	UVSVTDVJQAJIFG-VURMDHGXSA-N	C/C(/O)=C(#N)/C(=O)Nc1cc(Br)ccc1Br	Inhibitors of Signal Transduction Pathways;Bruton’s Tyrosine Kinase (BTK) Inhibitors	BTK	62.6	0.0
1206	WBLVOWHFRUAMCP-UHFFFAOYSA-N	COc1ccc(cc1OC2CCN(C)CC2)C(=O)NCC3=CC(=NO3)C(C)C	SLC5A7 gene inhibitor	SLC5A7	70.6	0.0
1207	KOEJPVOFYIFFSM-UQAQOTMJSA-N	CNC@@HC(=O)NC@HC4CCCCC4	Apoptosis Inducers;Inhibitor of Apoptosis Proteins (IAP) Inhibitors	XIAP	73.4	0.0
1208	PRDFBSVERLRRMY-UHFFFAOYSA-N	CCOc1ccc(cc1)C3Nc2ccc(cc2N=3)C5Nc4ccc(cc4N=5)N6CCN(C)CC6	BCL2L1 gene inhibitor	BCL2L1	10.5	16.0
1209	JUVIOZPCNVVQFO-HBGVWJBISA-N	COc5cc4OC[C@H]3Oc1c(ccc2OC@HC(C)=C)C(=O)[C@H]3c4cc5OC	Electron transport chain inhibitor;Apoptosis Inducers;NADH-Ubiquinone Oxidoreductase (Complex I) Inhibitors;Non-Steroidal Antiinflammatory Drugs;Electron Transport Chain Inhibitors;“Electron transport chain inhibitor;Apoptosis Inducers;NADH-Ubiquinone Oxidoreductase (Complex I) Inhibitors;Non-Steroidal Antiinflammatory Drugs;Electron Transport Chain Inhibitors”	NDUFS1,NOX4,NOX5	19.3	14.2
1210	SLXTWXQUEZSSTJ-UHFFFAOYSA-N	Cc1cc4c(cc1C2(CC2)c3ccc(cn3)C(O)=O)C(C)(C)CCC4(C)C	ABCA1 Expression Enhancers;Angiogenesis Inhibitors;Antiinflammatory Drugs;Insulin Sensitizers;Retinoid RXR Agonists	RXRB,RXRG	76.2	0.0
1211	HEQDZPHDVAOBLN-UHFFFAOYSA-N	CC(C)c1ccc(cc1)NC(=O)CN2C=NC3=C2C(=O)N(C)C(=O)N3C	TRPA1 Antagonists	TRPA1	65.0	0.0
1212	HYTRYTZFJVVZAF-UHFFFAOYSA-N	NC2Cc1ccccc1N(O)C2=O	Kynurenine Aminotransferase II (KAT II) Inhibitors	AADAT	68.3	0.0
1213	AXRCEOKUDYDWLF-UHFFFAOYSA-N	CN7C=C(C1C(=O)NC(=O)C=1C4=CN(C3CCN(Cc2ccccn2)CC3)c5ccccc45)c6ccccc67	Inhibitors of Signal Transduction Pathways;Protein Kinase PKC beta Inhibitors;Angiogenesis Inhibitors	PRKCB,PRKCH,PRKCZ,RPS6KB1	61.7	0.0
1214	PNQSEVRUOUYXCQ-LLVKDONJSA-N	O=C3Nc2cnc(NC[C@@H]1CCNC1)nc2N3Cc4ccccc4OC(F)(F)F	PKC theta inhibitor	PRKCQ	59.1	0.0
1215	QXOWLBKQZJYDBS-UHFFFAOYSA-N	CCc1ccc(c(C)n1)C4=CN=C(NCc2c(F)ccc3OCCc23)N5C=NN=C45	PRC2/EED	EED	67.7	0.0
1216	LSXUTRRVVSPWDZ-MKKUMYSQSA-N	CNC@@HC(=O)N[C@H]4CN(CC[C@H]3CCC@@HN3C4=O)C(=O)CC(C)C	Apoptosis Inducers;Inhibitor of Apoptosis Protein 1 (IAP1) Inhibitors;Inhibitor of Apoptosis Protein 2 (IAP2) Inhibitors;Signal Transduction Modulators;X-Chromosome-Linked Inhibitor of Apoptosis Protein (XIAP) Inhibitors	BIRC2,BIRC3,XIAP	72.2	0.0
1217	NXFIEIXVSJMOQL-UHFFFAOYSA-N	Cc2cc1NN=Cc1cc2c3ccccc3C(F)(F)F	TRPA1 antagonist	TRPA1	58.0	0.0
1218	MDGIEDNDSFMSLP-UHFFFAOYSA-N	Nc2nc(NCc1ccccc1)nc(n2)c3ccccc3CO	positive allosteric modulator of GPR68	GPR68	59.2	0.0
1219	XCHAQSBFCMITMW-OAQYLSRUSA-N	CN(C@HCc2ccccc2)C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F	Orexin OX-2 Antagonists	HCRTR2	62.8	0.0
1220	OHFLESATPONDTK-UHFFFAOYSA-N	N#CCC(c1cccc(Cl)c1)C2=CNC3C(=O)NC(N)=NC2=3	Purine-Nucleoside Phosphorylase Inhibitors	PNP	53.9	0.0
1221	ZPLQIPFOCGIIHV-UHFFFAOYSA-N	OC1=CC(=O)NC=C1Cl	Dihydropyrimidine Dehydrogenase Inhibitors	DPYD	57.5	0.0
1222	MRAFQBWAGNWURO-UHFFFAOYSA-N	Cc1cccc(c1)OC2=CNC(=O)NC2=O	Lyn Kinase Activators	LYN	67.0	0.0
1223	ZPHBZEQOLSRPAK-XLCYBJAPSA-N	CC(C)CC@HC(=O)NC@@HC(O)=O	Endothelin-Converting Enzyme (ECE) Inhibitors	ECE1,ECE2	48.0	0.0
1224	WZFCZVJGQHEBMO-ZSOIEALJSA-N	Oc3ccc(/C=C21ccccc1C\2=O)cc3O	Sphingosine Kinase Inhibitors	SPHK1	58.0	0.0
1225	IANOEARWEWNMSC-UHFFFAOYSA-N	OC(=O)C(=O)C3=CC=C(OCCOc2ccc1ccccc1c2)S3	Carnitine O-Palmitoyltransferase 1 (CPT-1) Inhibitors	CPT1B,CPT1A	39.3	0.0
1226	DVKQVRZMKBDMDH-UUOKFMHZSA-N	Nc1ncnc2c1N=C(Br)N2[C@@H]4O[C@@H]3COP(O)(=O)O[C@H]3[C@H]4O	activator of cGMP-dependent protein kinases;activators of cyclic nucleotide-regulated ion channels	CNGB1,CNGA2,CNGA4,PRKACA	76.0	0.0
1227	IFSDAJWBUCMOAH-HNNXBMFYSA-N	CCC@HC4=Nc3cccc(F)c3C(=O)N4c5ccccc5	lipid kinase inhibitor;Phosphatidylinositol 3-Kinase delta (PI3Kdelta) Inhibitors	PIK3CD	78.1	0.0
1228	YQUVCSBJEUQKSH-UHFFFAOYSA-N	OC(=O)c1ccc(O)c(O)c1	Apoptosis Inhibitors;Dihydroorotate Dehydrogenase (DHODH) Inhibitors;Antioxidants;beta-Amyloid (Abeta) Protein Neurotoxicity Inhibitors	DHODH	67.6	0.0
1229	UPZWINBEAHDTLA-UHFFFAOYSA-N	CC2=NC(C#Cc1ccnc(Cl)c1)=C(C)N2c3ccc(F)cc3	MGLUR5 NAM	GRM5	51.8	0.0
1230	YCTGZMYVONHILF-DNUNIWOASA-N	COCCCCOc1ccccc1C(=O)NCC@@HC(C)C	Renin Inhibitor	REN	58.9	0.0
1231	WTMNOOVMFFBHSN-DJUMBFHZSA-N	CN4CC(c1ccccc1)C2(CCCN(C2)C(=O)C@@HNC(=O)C(C)(C)N)C4=O		GHSR	67.0	0.0
1232	OIXABFWKYOZLGQ-QGZVFWFLSA-N	COC(=O)c1ccnc(c1)C2=CN(N=N2)[C@@H]3CCCN(C3)C(=O)c4ccccc4	KDM2A inhibitor	KDM2A	64.2	0.0
1233	YNUAEEJQYHYLMS-UHFFFAOYSA-N	O=C2c1cc(ccc1OCCN2Cc3ncccn3)c4ccc(cc4)OC(F)(F)F	Nav1.5 channel inhibitor	SCN5A	62.5	0.0
1234	WZBNEZWCNKUOSM-VOTSOKGWSA-N	OC(=O)C2Nc1cc(Cl)cc(Cl)c1C=2/C=C/C(=O)Nc3ccccc3	NMDA Glycine-Site Antagonists	GRIN1	98.8	0.3
1235	XPRZIORDEVHURQ-UHFFFAOYSA-N	CC1N=NSC=1C(=O)Nc2ccc(cc2)N3N=C(C=C3C(F)(F)F)C(F)(F)F	Calcium channel inhibitor;TRPM4 agonist;IL-5 Production Inhibitors;Calcium Release-Activated Channels (CRAC) Blockers;TRPM4 Agonists;IL-4 Production Inhibitors;IL-2 Production Inhibitors	IL2,IL4,IL5,TRPM4,ORAI2,ORAI1,ORAI3	60.5	0.0
1236	KEDQCFRVSHYKLR-UHFFFAOYSA-N	COc3ccc(CCN(C)CCCN2CCc1cc(OC)c(cc1CC2=O)OC)cc3OC	HCN [I(f)] Blockers	HCN2,HCN4,HCN3,HCN1	61.3	0.0
1237	JAUOIFJMECXRGI-UHFFFAOYSA-N	Clc4ccc3C(=C1CCNCC1)c2ncccc2CCc3c4	Histamine H1 Receptor Antagonists	HRH1	68.5	0.0
1238	YBNROIWEBSZURX-UHFFFAOYSA-N	COCC(=O)N(CC(N)=O)c3nc(NCc1ccc(cc1)C(F)(F)F)c2N=CN(C)c2n3	Glycogen Synthase Kinase 3 (GSK-3) Inhibitors	GSK3A	69.8	0.0
1239	HAQOEWGSBVQDHB-UHFFFAOYSA-N	CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C2=CSC(CN)=N2	“Sodium Channel Blockers;Cyclooxygenase (COX) Inhibitors;Antioxidants;Lipid Peroxidation Inhibitors”;Sodium Channel Blockers;Cyclooxygenase (COX) Inhibitors;Antioxidants;Lipid Peroxidation Inhibitors	PTGS1,PTGS2,SCN1A,SCN2A,SCN3A	69.8	0.0
1240	INULNSAIIZKOQE-YOSAUDMPSA-N	COc5cccc4C[C@@H]1C@HCc45	Somatostatin SRIF2A (sst1) Antagonists	SSTR1	62.4	0.0
1241	GAEUGYYJXUTOSY-UHFFFAOYSA-N	CNc1cc(ccc1C)Nc3nccc(Nc2cccc(OC)c2S(N)(=O)=O)n3	ALK Inhibitors;ZAP70 Kinase Inhibitors	ZAP70,SYK	44.1	0.0
1242	GCLYTVBHDAOFHM-YOEHRIQHSA-N	C[C@H]1CCCN(C1)C(=O)[C@@H]3Cc2ccccc2N3C4C=CC(=O)N(C)N=4	Peripheral Benzodiazepine Receptor (PBR) Ligands	TSPO	63.7	0.0
1243	DKBJBZGJYZAELL-UHFFFAOYSA-N	CC(C)(O)CCCc2ccc1cc(O)c(c(F)c1c2)N3CC(=O)NS3(=O)=O	T-cell protein tyrosine phosphatase inhibitor;Protein tyrosine phosphatase-1B inhibitor	PTPN1,PTPN2	63.8	0.0
1244	CMNKCJOQYZYEJJ-HSZRJFAPSA-N	CCOC(=O)N1CCN(CC1)C(=O)CCC@HN(Cc3cc2OCOc2cc3)S(=O)(=O)c4c(C)c(C)c(cc4C)OC	Procollagen C-Proteinase Inhibitors	BMP1	66.5	0.0
1245	AWIVHRPYFSSVOG-UHFFFAOYSA-N	Fc3ccc(CNc1ncnc2ccc(F)cc12)cc3	Autophagy Agonist;Phosphodiesterase V (PDE5A) Inhibitors	PDE5A	14.9	10.7
1246	LDXDSHIEDAPSSA-OAHLLOKOSA-N	OC(=O)CCN3C1CCC@HNS(=O)(=O)c4ccc(F)cc4	GPR44 antagonist;PTGDR antagonist;CRTH2 Receptor Antagonists;CCL2 Expression Inhibitors;Prostanoid TP Antagonists	PTGDR,CCL2,TBXA2R,PTGDR2	64.7	0.0
1247	DDVVRHNNOPQPGB-UHFFFAOYSA-N	Cc1ccn+c(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(c4cccnc4)c5ccccc5	Chemokine CCR5 Antagonists	CCR5	72.5	0.0
1248	GZSOSUNBTXMUFQ-YFAPSIMESA-N	COc1ccc(cc1O)C5=CC(=O)c2c(cc(cc2O)O[C@@H]4OC@H C@@H C@H[C@H]4O)O5	Aryl Hydrocarbon Receptor (AhR) Agonists	AHR	77.5	0.0
1249	BJYYRCRVWTWSJI-UHFFFAOYSA-N	O=C3C2C=NN(c1ccccc1)C=2N=CN3C4CCCCCCC4	mglu1 Receptor (mgluR1) Ligands;mglu5 Receptor (mgluR5) Ligands	GRM1,GRM5	54.1	0.0
1250	ZXUYYZPJUGQHLQ-UHFFFAOYSA-N	OC(CCCN1CCN(CC1)c2ncc(F)cn2)c3ccc(F)cc3	NMDA Antagonists;sigma Receptor Antagonists;“NMDA Antagonists;sigma Receptor Antagonists”	SIGMAR1,GRIN2A,GRIN2B	62.3	0.0
1251	JMPOIZCOJJMTHI-UHFFFAOYSA-N	OC(=O)c1ccc(cc1)NC(=O)CCN3C=NC2C(=O)NC=NC=23	Neurotrophic Agents	ADA,PNP	57.6	0.0
1252	CDQUJZKBRAFWNG-UHFFFAOYSA-N	[O-][N+](=O)C1=C(C=CC2=NON=C12)Nc3cc(F)cc(Cl)c3	HIF-2;HIF-2 Inhibitor	EPAS1	68.8	0.0
1253	RJLZHYQYYJPEOG-RIYZIHGNSA-N	COc1ccc(cc1OC)/C(/C#N)=C/c2cccc(O)c2	Potassium Channel Activators;“Breast Cancer-Resistant Protein (BCRP; ABCG2) Inhibitors”	ABCG2	64.9	0.0
1254	QCDFBFJGMNKBDO-UHFFFAOYSA-N	Oc1c(I)cc(Cl)c2cccnc12	Chelating Agents;Carbonic Anhydrase Inhibitors;Antiamyloidogenic Agents	CA12	51.9	0.0
1255	OOYBKKYAZSKAEJ-UHFFFAOYSA-N	CC2=C(SC#N)C(=O)N(c1ccccc1)N2C	CRF Receptor Antagonists	CRHR1,CRHR2	61.7	0.0
1256	VMSLCPKYRPDHLN-OAQYLSRUSA-N	CC(C)CC(=O)C1C(=O)C@@(CC=C(C)C)C(O)=C(CC=C(C)C)C=1O	Antioxidants;AP-1 Inhibitors;Apoptosis Inducers;Cyclooxygenase-2 Inhibitors;NF-kappaB (NFKB) Activation Inhibitors;“Antioxidants;AP-1 Inhibitors;Apoptosis Inducers;Cyclooxygenase-2 Inhibitors;NF-kappaB (NFKB) Activation Inhibitors”	PTGS2,JUN	56.3	0.0
1257	OFVLGDICTFRJMM-WESIUVDSSA-N	CN(C)[C@@H]3C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C2C(=O)c1c(O)cccc1C@@(O)[C@H]2C[C@@H]34	Antibiotic;30S Ribosomal Protein Inhibitors;Protein Arginine Deiminase Inhibitors	PRNP,PADI6	66.1	0.0
1258	WXRGFPHDRFQODR-ICLZECGLSA-N	CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2OC@HN4C=Cc3c(N)ncnc34	Dot1L / KMT4;Histone methyltransferase inhibitors	DOT1L	57.3	0.0
1259	RKQJIPUZTXRRRD-HHHXNRCGSA-N	C[C@@]5(Cc1ccc(cc1)c2cncnc2)C(=O)N(c3cc(Cl)cc(Cl)c3)C4=NC=C(N45)S(=O)(=O)N6CCNCC6	Integrin alphaLbeta2 (LFA-1) Antagonists	ITGAL,ITGB2	66.3	0.0
1260	XWAONOGAGZNUSF-UHFFFAOYSA-N	Fc1ccc(cc1)N6C=C(CCCCN2CCC4(CC2)OCc3ccccc34)c5ccccc56		TMEM97	52.4	0.0
1261	YDPMMWAOCCOULO-JBRSBNLGSA-N	CO[C@H]2CNCC@@H[C@@H]2Nc4ncc(c3cncc(C)c3)c5C=C(C)C(=O)Nc45	inhibitor of ATAD2 bromodomain;N-Ac Lysine competitive ATAD2A/B inhibitor	ATAD2,ATAD2B	72.5	0.0
1262	NOHQEAFAESMMDX-UHFFFAOYSA-N	CC(C)(C)C1=NC(=C2C(N)=NC=CN12)c4ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c5ccccc45	IRE1 RNase Allosteric Inhibitor	ERN1	80.6	0.0
1263	BCGWQEUPMDMJNV-UHFFFAOYSA-N	CN(C)CCCN3c1ccccc1CCc2ccccc23	5-HT Reuptake Inhibitors;Sodium Channel Blockers;Norepinephrine Reuptake Inhibitors	ADRA1A,HRH1,HTR2A,SLC6A2,SLC6A4	61.0	0.0
1264	PTJGLFIIZFVFJV-UHFFFAOYSA-N	ONC(=O)CCCCCCC(=O)Nc1cccnc1	Histone Deacetylase (HDAC) Inhibitors	HDAC9,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	42.7	1.7
1265	WQAVPPWWLLVGFK-VTNASVEKSA-N	COc4ccc(CC@HC(=O)NC@@HC(=O)[C@@]3(C)CO3)cc4	Immunoproteasome Inhibitors	PSMB8	18.4	8.3
1266	YBWLTKFZAOSWSM-UHFFFAOYSA-N	COc1ccccc1Oc3c(NS(=O)(=O)c2ccc(C)cn2)nc(nc3OC)c4ccncc4	Endothelin ETA Receptor Antagonists	EDNRA	70.0	0.0
1267	BNRNXUUZRGQAQC-UHFFFAOYSA-N	CCCC1=NN(C)C2C(=O)NC(=NC1=2)c3cc(ccc3OCC)S(=O)(=O)N4CCN(C)CC4	phosphodiesterase PDE5A Inhibitors	PDE6A,PDE6G,PDE6H,PDE5A	61.9	0.0
1268	UWQXWOJVNASZLI-UHFFFAOYSA-N	Cc1ccccc1NC(=O)C3=C(C)NC2CCCC(=O)C=2C3c4cccc(c4)N+=O	GPR41 agonist	FFAR3	62.6	0.0
1269	POIHISOJGIBUNY-ZJWIQQFQSA-N	CCCc1c(O)c(ccc1OCC/C=C=C[C@H](Sc3ccc2C(=O)C=C(Oc2c3)C(O)=O)C@Hc4cc(C)ccc4)C(C)=O	Leukotriene Antagonists;Phospholipase A2 (PLA2) Inhibitors	PLA2G10	72.2	0.0
1270	PXHPPVLWNLIWNR-UHFFFAOYSA-N	S=C2NN=C(c1cccnc1)N2Cc3ccccc3	Dopamine beta-monooxygenase Inhibitors	DBH	71.7	0.0
1271	VXHFXQCYIMKVIG-UHFFFAOYSA-N	CC(C)C3Oc2c(ccc1NCCOc12)C(=O)C=3c4ccc(Cl)cc4		TRPV1	66.0	0.0
1272	BOVGTQGAOIONJV-UHFFFAOYSA-N	Cc1ccc(cc1)S(=O)(=O)NC(=O)NN3CC2CCCC2C3	K(ATP) Channel Blockers	KCNJ11,ABCC8,ABCC9	63.4	0.0
1273	QNFWRHKLBLSSPB-MRXNPFEDSA-N	CC(C)(C)c1ccc(CCC@@(CC(O)=O)C(O)=O)cc1	inhibitor of sodium-coupled citrate transporter	SLC13A5	57.1	0.0
1274	NJZHEQOUHLZCOX-FTLRAWMYSA-N	Fc4cc(F)c3NC(c1cccnc1)[C@@H]2CC=C[C@@H]2c3c4	Golgi-Specific Brefeldin A-Resistance Guanine Nucleotide Exchange Factor 1 (GBF1) Inhibitors	GBF1	96.3	0.0
1275	BXBNADAPIHHXJQ-UHFFFAOYSA-N	O=C(c2ccc1OCOc1c2)N3CCCCC3	AMPA Receptor Postiive Allosteric Modulators	GRIA1,GRIA2,GRIA3,GRIA4	74.2	0.0
1276	LLIFMNUXGDHTRO-UHFFFAOYSA-N	CC(OC(=O)NC1C(C)=NOC=1c2ccc(CSCCC(O)=O)cc2)c3ccccc3Cl	Lysophospholipid edg2 (LPA1) Receptor Antagonists;Lysophospholipid edg7 (LPA3) Receptor Antagonists;LPAR1 antagonist;LPAR3 antagonist	LPAR1,LPAR3	64.1	0.0
1277	VOZQNHXBROFVMB-UHFFFAOYSA-N	CCC2=NN=C(NC(=O)CSc1nc(N)nc(SC)c1C#N)S2		RPS6KB1,RPS6KB2	62.2	0.0
1278	GFWPWSNIXRDQJC-UHFFFAOYSA-N	Oc1ccc(cc1)C3Oc2cc(O)cc(O)c2C(=O)C3c5c4OC(=CC(=O)c4c(O)cc5O)c6ccc(O)c(O)c6	Phospholipase A2 (PLA2) Inhibitors;Non-Steroidal Antiinflammatory Drugs	PLA2G10	59.4	0.0
1279	SGRYPYWGNKJSDL-UHFFFAOYSA-N	CC(C)c3ccc2Oc1nc(N)c(cc1C(=O)c2c3)C(O)=O	Mediator Release Inhibitors	S100A12,S100A13	55.0	0.0
1280	ZFZPJDFBJFHYIV-UHFFFAOYSA-N	O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4nsc5ccccc45	alpha1-Adrenoceptor Antagonists	ADRA1B,HTR1E,HTR1F	63.7	0.0
1281	ZZVUWRFHKOJYTH-UHFFFAOYSA-N	CN(C)CCOC(c1ccccc1)c2ccccc2	Histamine H1 Receptor Antagonists	HRH1	59.5	0.0
1282	WWUZIQQURGPMPG-KRWOKUGFSA-N	CCCCCCCCCCCCC/C=C/C@@H C@@HCO	Ceramidase Inhibitors	ASAH1	61.9	0.0
1283	OHUZYICHQJQNNX-UHFFFAOYSA-N	CN(C)c1ccc(cc1)NC(=O)Nc2ccnc3cccnc23	Orexin 1 receptor antagonist	HCRT	57.1	0.0
1284	NAXSRXHZFIBFMI-UHFFFAOYSA-N	OC(=O)Cc1cc(ccc1)OCCCN(CC(c2ccccc2)c3ccccc3)Cc4cccc(c4Cl)C(F)(F)F	Liver X Receptor (LXR) Agonists;ABCA1 Expression Enhancers	NR1H2,NR1H3	62.6	0.0
1285	WJUNQSYQHHIVFX-UHFFFAOYSA-N	CCNC(=O)C2=Cc1c(nc(N)nc1S2)c4cc(OCCN3CCCC3)c(Cl)cc4Cl	Heat Shock Protein 90 (hsp90) Inhibitors	HSP90AA1,HSP90B1	93.3	1.9
1286	MBRLOUHOWLUMFF-UHFFFAOYSA-N	COc2ccc1C=CC(=O)Oc1c2CC=C(C)C	ACAT Inhibitors	SOAT1	73.0	0.0
1287	USGVVEIZVFGZSW-OAHLLOKOSA-N	CCC@@HC4=CC=C(C)O4	CXCR2 antagonist	CXCR2	66.1	0.0
1288	SHGAZHPCJJPHSC-ZVCIMWCZSA-N	C/C(/C=C/C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O	ABCA1 Expression Enhancers;Retinoid RAR Agonists;Retinoid RXR Agonists	ABCA1,RARA,RXRA	59.9	0.0
1289	HXNBAOLVPAWYLT-NVNXTCNLSA-N	O=C1NC(=S)S/C/1=Ccc(Br)ccc2OCc3ccccc3Br	PTP4A3Ã‚Â inhibitor/antagonist	PTP4A3	64.5	0.0
1290	KOBHCUDVWOTEKO-VKHMYHEASA-N	NC@@HC(O)=O		ARG1	53.4	0.0
1291	FQZSMTSTFMNWQF-UHFFFAOYSA-N	CCCCC1=NC(Cl)=C(C=O)N1Cc2ccc(cc2)c3ccccc3C4NN=NN=4	Cyclooxygenase-2 Inhibitors;Angiotensin AT1 Antagonists	AGTR1,PTGS2	60.5	0.0
1292	NOEGNKMFWQHSLB-UHFFFAOYSA-N	OCC1=CC=C(C=O)O1	Binds to hemoglobin, increases oxygen affinity thereby reducing sickling of cells	HBB	61.8	0.0
1293	RQCXKDWOCUJWQZ-UHFFFAOYSA-N	Nc3ncnc2nc(cc(c1cccc(Br)c1)c23)c4ccc(nc4)N5CCOCC5	Adenylate kinase inhibitor	AK1,AK2,AK4,AK5,AK3,AK7,AK8,AK9,AK6	64.7	0.0
1294	ULSSJYNJIZWPSB-CVRXJBIPSA-N	CC@HC(=O)N[C@@H]3C(=O)N(C)c2ccccc2c4ccccc34	gamma-Secretase Inhibitors;Antiamyloidogenic Agents	PSEN1,PSEN2,APH1A,PSENEN,APH1B	65.7	0.0
1295	HUJRVZPZMDVSSK-VJBMBRPKSA-N	COCCc1ccc(cc1)C3Nc2cc(ccc2C=3Cl)S(=O)(=O)N[C@@H]4CCC@HC(=O)N5CCOC[C@@H]5C	Acetyl-CoA Carboxylase 1 (ACC1) Inhibitors;Acetyl-CoA Carboxylase 2 (ACC2) Inhibitors	ACACB	62.6	0.0
1296	MVCQKIKWYUURMU-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCOC2=Nc1ccc(C)cc1C(=O)O2	Triacylglycerol Lipase (Hormone-Sensitive Lipase) Inhibitors;Pancreatic Triacylglycerol Lipase Inhibitors	LIPC,LIPE,PNLIP,LIPG,LIPF	54.5	0.0
1297	WECRLAZSZWCWDE-UHFFFAOYSA-N	CCCCCCCCOc1c(Br)cc(CNCCCP(O)(O)=O)cc1OC	Lysophospholipid edg1 (S1P1) Receptor Agonists;Lysophospholipid edg8 (S1P5) Receptor Agonists	S1PR1,S1PR5	64.7	0.0
1298	RXXJCNMVVRGOJB-UHFFFAOYSA-O	COCCOCCOCCOCCOC(=O)OC[n+]1ccc(cc1)N/C(/NCCCCCCOc2ccc(Cl)cc2)=N#N	Glycerol-3-Phosphate Dehydrogenase (NAD+) Inhibitors;Inhibitory kappaB Kinase (IKK) Inhibitors;Nicotinamide Phosphoribosyltransferase (NMPRTase) Inhibitors;Signal Transduction Modulators;“Glycerol-3-Phosphate Dehydrogenase (NAD+) Inhibitors;Inhibitory kappaB Kinase (IKK) Inhibitors;Nicotinamide Phosphoribosyltransferase (NMPRTase) Inhibitors;Signal Transduction Modulators”	GPD1,NAMPT,CHUK	73.8	0.0
1299	SFRQIPRTNYHJHP-QHCPKHFHSA-N	O=C(NCc1ccc(F)cc1)N5CCN4C(=O)OC(c2ccccc2)(c3ccccc3)[C@@H]4C5	NPSR1 antagonist	NPSR1	70.8	0.0
1300	XKLMZUWKNUAPSZ-UHFFFAOYSA-N	COc1ccccc1OCC(O)CN3CCN(CC(=O)Nc2c(C)cccc2C)CC3	Sodium Channel Blockers	SCN5A,SCN9A	66.2	0.0
1301	BQNXBSYSQXSXPT-UHFFFAOYSA-N	Clc1cccc(Cl)c1CSC2=NN=C(S2)c3cnccn3	Piezo1 channel activator;GlyT-2 Inhibitors	SLC6A5,PIEZO1	70.1	0.0
1302	ZHXNIYGJAOPMSO-UHFFFAOYSA-N	COc1cc(C)c(cc1C(=O)N2CCN(CC2)C(C)=O)SC4=CN=C(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)S4	ITK (EMT) Kinase Inhibitors	ITK	60.9	0.0
1303	QNKLFDFMOINNIW-UHFFFAOYSA-N	CC3=CSC(Nc2cccc1ccccc12)=N3	Chemokine CCR4 Antagonists	CCR4	72.1	0.0
1304	ATMHFQDWDFHUDF-TXLWKQMCSA-N	CN(C@@HCc2ccc(Cl)cc2)C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F	Tachykinin NK1 Antagonists;Tachykinin NK2 Antagonists	TACR2,TACR1	75.0	0.0
1305	BPRNMVDTWIHULJ-AWEZNQCLSA-N	CC@@HNc3ncnc4C(C)=CSc34	Lysophosphatidate-2 receptor antagonist	LPAR2	22.2	11.5
1306	BERLXWPRSBJFHO-UHFFFAOYSA-N	Fc1ccc(Cl)cc1c4nc(Nc2ccncc2)c3nccnc3n4	Activin Receptor Like Kinase 5 (ALK5;TbetaR-I) Inhibitors	TGFBR1	67.2	0.0
1307	SHLGKPQMNGQNAT-UHFFFAOYSA-N	CCCCCc2nc1ccccc1c(O)c2C(O)=O	Histone N-Acetyltransferase (HAT) Inhibitors	HAT1	63.1	0.0
1308	RPDFDSQFBCJTDY-GAQXSTBRSA-N	CC(C)Oc6cc(CC(=O)N4CCCC@@(C4)c5cc(Cl)c(Cl)cc5)ccc6	Tachykinin NK1 Antagonists	TACR1	37.6	3.2
1309	DCRFKOGBPXGTPM-UHFFFAOYSA-N	O=C3CSC(c1ccccc1)c2cc(Cl)ccc2N3	“L-Type Calcium Channel Blockers;Na+/Ca2+ Exchanger (NCX) Inhibitors”;L-Type Calcium Channel Blockers;Na+/Ca2+ Exchanger (NCX) Inhibitors	SLC8A2,SLC8A1	66.3	0.0
1310	XJGOPYWCSIEHLX-UHFFFAOYSA-N	CC(C)(C)c1ccc(cc1)Nc4ncc(Cc2ccncc2)c3ccccc34	RAF Inhibitor	BRAF,RAF1	60.7	0.0
1311	UPNAOLQUAQLVHO-GBLZOACLSA-N	NC(=O)N5C=C(NC(=O)N2C@@HC(=O)NCc3cccc(Cl)c3F)c4cc(ccc45)OCC(O)=O	Complement Factor D (CFD) Inhibitor	CFD	75.6	0.0
1312	LAHVQXKWWOOVLX-UHFFFAOYSA-N	CC1=NOC(C)=C1C(=O)Nc2ccc(cc2)N3N=C(C=C3C(F)(F)F)C(F)(F)F	IL-4 Production Inhibitors;IL-2 Production Inhibitors;IL-5 Production Inhibitors	IL2,IL4,IL5	60.6	0.0
1313	ANZIISNSHPKVRV-UHFFFAOYSA-N	COc2cc1CCN(Cc1cc2OC)c4cc(N)c3cc(OC)c(cc3n4)OC	alpha1-Adrenoceptor Antagonists	ADRA1B	50.3	0.0
1314	OJQMKCBWYCWFPU-UHFFFAOYSA-N	CC(C)N(CCCCOCC(O)=O)c1cnc(c(n1)c2ccccc2)c3ccccc3	PTGIR agonist;Prostacyclin agonist	PTGIR	71.2	0.0
1315	COFOABYDLYTAJX-UHFFFAOYSA-N	CC(C(O)=O)c3ccc2SCc1ccccc1C(=O)c2c3	DNA Polymerase Inhibitors;ATPase Inhibitors	REV3L	37.5	0.7
1316	SYTQCBZULZYSSV-UHFFFAOYSA-N	N#CC5(CCCN1CCC(O)(CC1)c2ccc(F)cc2)c3ccccc3CSc4ccccc45	Antiinflammatory Drugs;Chemokine CCR1 Antagonists	CCR6,CCR7,CCR8,CCR10,CX3CR1	54.3	0.0
1317	IDEHCMNLNCJQST-UHFFFAOYSA-N	NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12	K(V)11.1 (erg1) Channel Blockers;K(V)1.5 Channel Blockers;Calmodulin Antagonists	CALM1,KCNA5,KCNH2	65.9	0.0
1318	QWGDMFLQWFTERH-UHFFFAOYSA-N	Clc3ccc2Oc1ccccc1N=C(c2c3)N4CCNCC4	5-HT2A Antagonists;5-HT Reuptake Inhibitors;Norepinephrine Reuptake Inhibitors	HTR2A,SLC6A2,SLC6A4	60.2	0.0
1319	KYHUYMLIVQFXRI-SJPGYWQQSA-N	CCC@H[C@H]4NC(=O)C@@H C@@HOC(=O)C@HN(C)C(=O)[C@@H]3CCCN3C(=O)C@HNC(=O)C@@HC(=O)C@@HC(C)C	binding to EF-1_ mediates inhibition of translocation	EEF1A1	46.2	0.8
1320	PMATZTZNYRCHOR-CGLBZJNRSA-N	CC[C@@H]1NC(=O)C@HN(C)C(=O)C@HN(C)C(=O)C@HN(C)C(=O)C@HN(C)C(=O)C@@HNC(=O)C@HNC(=O)C@HN(C)C(=O)C@@HC(C)C	binds to cyclophilin;Calcineurin inhibitor;Cyclophilin modulator;Cyclophilin D Inhibitors;Cyclphilin A Inhibitors	PPIA,PPID,PPP3CA,PPP3CB,PPP3CC,PPP3R1,PPP3R2	61.6	0.0
1321	DCVZSHVZGVWQKV-UHFFFAOYSA-N	NCCNS(=O)(=O)c2cccc1cnccc12	cAMP-Dependent Protein Kinase (PKA) Inhibitors;Inhibitors of Signal Transduction Pathways	PRKACA	72.3	0.0
1322	HUEKBQXFNHWTQQ-UHFFFAOYSA-N	CNc3nc(Nc1ccc(cc1OC)C(=O)N2CCOCC2)nc4NC=C(Cl)c34	LRRK2 inhibitor	LRRK2	64.5	0.0
1323	FWFGIHPGRQZWIW-SQNIBIBYSA-N	CC(C)CC@@H C@HC(=O)NO		ANPEP,NPEPPS,LTA4H	62.2	0.0
1324	HHOVRZGUSBMKKU-ZDUSSCGKSA-N	CNc1nccc(n1)C2=CC=C(S2)C(=O)NC@HCc3ccc(Cl)cc3Cl	PKA and AKT (a.k.a. PKB)	AKT1	36.2	1.5
1325	MDOJEACSAMCINM-UHFFFAOYSA-N	CCOP(=O)(OCC)Oc2ccc1OC(=CC(=O)c1c2)c3ccccc3	Cholesterol Esterase Inhibitors	CEL	71.2	0.0
1326	APQPRKLAWCIJEK-UHFFFAOYSA-N	NCCSSCCN	Tissue Transglutaminase (TGM2) Inhibitors	TGM2	75.1	0.0
1327	BAWKQIKBNVOTQP-UHFFFAOYSA-N	c1ccc(cc1)N4C=Nc3cnc2ccc(cc2c34)c5cccc(c5)N6CCNCC6	RET inhibitor	RET	67.3	0.0
1328	WMKGGPCROCCUDY-PHEQNACWSA-N	O=C(/C=C/c1ccccc1)=Cccccc2	N-Myristoyltransferase 1 (NMT1) Inhibitors	NMT1	71.0	0.0
1329	FRPJSHKMZHWJBE-UHFFFAOYSA-N	[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccncc2	PPARgamma antagonist	PPARG	61.4	0.0
1330	QYTXJLQBSYAMGR-UHFFFAOYSA-N	COc1ncc(cc1C#N)c5ccc4ncnc(c2cccc(c2)C(=O)N3CCN(CC3)C(C)=O)c4c5	lipid kinase inhibitor	PIK3CD	58.1	0.0
1331	RXVZJHDMMKTKDR-UHFFFAOYSA-N	CC(C)c1ccc(cc1)C2=NC(=O)N(C(C)C)c3ccc(cc23)OCC#C	Calcium-Sensing Receptor (CaSR) Antagonists;Parathyroid Hormone Secretion Stimulants	CASR	62.7	0.0
1332	VBWVJJZYUPVDPN-UHFFFAOYSA-N	O=C(CCCN3CCC2Nc1ccc(F)cc1C=2C3)c4ccc(F)cc4	HTR1 modulator;ADRA1B antagonist	ADRA1B,HTR1E,HTR1F	70.9	0.0
1333	OHVGZODROPSVRZ-UHFFFAOYSA-N	COc1cccc(F)c1CNC3=CC=C(c2cnc(C)nc2C)C4=NN=CN34	EED gene inhibitor	EED	71.4	0.0
1334	KSISWIVDFITFKQ-UHFFFAOYSA-N	COC(=O)c6ccc(COc1ccccc1CN2CCN(CC2)C(=O)CNC(=O)CC45CC3CC(CC(C3)C4)C5)cc6	Niemann-Pick C1 inhibitor	NPC1	59.8	0.0
1335	JQSAYKKFZOSZGJ-UHFFFAOYSA-N	COc1c(OC)c(ccc1CN2CCN(CC2)C(c3ccc(F)cc3)c4ccc(F)cc4)OC	P-Glycoprotein (MDR-1) Inhibitors;Calcium Channel Blockers	CACNA1A,ABCB1	68.2	0.0
1336	LKAMKJDBXSPXDT-UHFFFAOYSA-N	C(NC3C=CC2=NC=C(c1ccncc1)N2N=3)c4ccccc4	Lck Kinase Inhibitors	LCK	80.5	0.0
1337	DWJXYEABWRJFSP-XOBRGWDASA-N	CC@HC(=O)NC@Hc2ccccc2	gamma-Secretase Inhibitors;Notch Signaling Inhibitors;Antiamyloidogenic Agents	PSEN1,PSEN2,APH1A,PSENEN,APH1B	67.3	0.0
1338	UKLKGWPUCHYHCT-KRWDZBQOSA-N	CN1N=C(C=C1C(=O)NC@@HC(=O)NCC#N)C(C)(C)C	cathepsin L (CTSL1) inhibitor	CTSL	62.2	0.0
1339	RXXGGIYKMYOUPC-UHFFFAOYSA-N	CCc1cccc(CC)c1N3C(=O)Cc2ccccc2C3=O	Puromycin-Sensitive Aminopeptidase Inhibitors	ANPEP,NPEPPS	69.0	0.0
1340	XJJYJNMNYDNXNO-UHFFFAOYSA-N	O=C1NCCC2NC(=CC1=2)c3ccnc(c3)c4ccccc4F	MAPKAP-K2 (MK2) Inhibitors;TNF-alpha Production Inhibitors	MAPKAPK2	48.5	0.0
1341	FPGRARCGULBHOH-UHFFFAOYSA-N	CN(C)CCNC(=O)CN3CCN(C(=O)C1SC(=CC=1NC(=O)Nc2cccc(Cl)c2Cl)C(C)(C)C)C(C)(C)C3=O	p38alpha MAPK Inhibitors	MAPK14	43.2	0.4
1342	MNFGRMAJNGDXMU-CONSDPRKSA-N	CC(=O)NC@@HC(=O)NC2(CCCCC2)C(=O)NC@@HC(=O)NCCCc4cccc3ccccc34	Grb2 SH2 Domain Inhibitors	GRB2,PTK2B,PTK2,PTK6,PTK7	74.6	0.0
1343	TWKGDKPYCBTGHU-UHFFFAOYSA-N	CC1=CSC2=C1C(=O)N(O)C(=O)N2Cc3ccccc3	FEN1 endonuclease inhibitor	ERCC5,FEN1	54.8	0.0
1344	HHXQMLIHQFHIJU-UHFFFAOYSA-N	CCN(CC)C(=O)C(C1CCN(CC1)c2ccc(cc2F)NC(=O)NC3C(C)=NOC=3C)c4ccccc4	Neuropeptide Y2 (NPY Y2) Antagonists	NPY2R	49.2	0.0
1345	GUGBOAVFOFNJFG-VAWYXSNFSA-N	ONC(=O)/C=C/c3ccc(CNCCCC1=CNc2ccccc12)cc3	Histone Deacetylase (HDAC) Inhibitors	HDAC9,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	30.0	5.9
1346	FJDDSMSDZHURBJ-UHFFFAOYSA-N	COc2ccc1NC(I)=C(CCNC(C)=O)c1c2	MTNR1A agonist;MTNR1B agonist	MTNR1A,MTNR1B	37.9	3.4
1347	UAMIBPKKKLTAKG-BQYQJAHWSA-N	CCC2=Nc1c(C)cc(C)nc1N2Cc4ccc(/C=C/CN3CCN(CC3)C(C)C)cc4	GPR4 antagonist;G Protein-Coupled Receptor GPR4 Antagonists	GPR4,HRH3	74.2	0.0
1348	YOSHYTLCDANDAN-UHFFFAOYSA-N	CCCCC2=NC1(CCCC1)C(=O)N2Cc3ccc(cc3)c4ccccc4C5NN=NN=5	Angiotensin AT1 Antagonists	AGTR1	71.5	0.0
1349	WLMZTKAZJUWXCB-PKJMTWSGSA-N	CSc3nc(N)c2N=CN([C@@H]1OC@H C@HC1O)c2n3	P2RY1 agonist;P2RY12 agonist;P2RY13 agonist	P2RY1,P2RY13,P2RY12	77.1	0.0
1350	OHCQJHSOBUTRHG-KGGHGJDLSA-N	CC(=O)O[C@H]2C@@H[C@H]1C(C)(C)CCC@H[C@]1(C)[C@@]3(O)C(=O)CC@(C=C)O[C@]23C	Adenylate Cyclase Activators	ADCY1,ADCY2,ADCY3,ADCY6,ADCY8,ADCYAP1,ADCY4	60.7	0.0
1351	ZUEBVBPVXLQMQR-UHFFFAOYSA-N	OC(=O)C(CS)Cc1ccccc1		CPA1	59.6	0.0
1352	GMPQGWXPDRNCBL-UHFFFAOYSA-N	COc1cc(ccc1NC(=O)OC(C)(C)C)C3=NN(CCN2CCC(CC2)N(C)C)c4ncnc(N)c34		FYN,SRC,YES1	58.3	0.0
1353	KQSPAAPFKIEUGH-UHFFFAOYSA-N	COc5cccc(CN3C=C(C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N2CCOCC2)C(=N3)c4ccc(C)cc4)c5	NR1H4 gene inhibitor	NR1H4	69.4	0.0
1354	FBKMWOJEPMPVTQ-UHFFFAOYSA-N	NS(=O)(=O)NCCNC1=NON=C1/C(=N)/Nc2ccc(F)c(Br)c2	Epacadostat is an investigational cancer drug.[1] Epacadostat is an inhibitor of indoleamine 2,3-dioxygenase-1) (IDO1).[1][2];Highly Potent and Selective Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitor for Immunooncolog	IDO1	82.6	0.2
1355	ZJLXSIPWULUCRJ-UHFFFAOYSA-N	C(CN1CCCC1)Oc2ccc(cc2)C5Nc4ncnc(NCC3SCCS3)c4C=5c6ccccc6	ACK tyrosine kinase inhibitor	TNK2	91.8	0.0
1356	MNENNUUKHSBOKZ-BEOVBFIISA-N	CC(C)c1cc2c(cc1)OC(C)(C)C[C@@H]2NCC@@H[C@@H]3CC@HCCCCCCCCC(=O)N(C)C@@HC(=O)N3	beta-Secretase 1 (BACE1) Inhibitors;Cathepsin D Inhibitors	CTSD,BACE1	78.3	0.0
1357	NNUFRZJZOXVZIT-FQEVSTJZSA-N	N#CC@HNC(=O)C3(N)CCOCC3	cathepsin C (DPP1) inhibitor	CTSC	74.5	0.0
1358	ODXQFEWQSHNQNI-UHFFFAOYSA-N	OC(=O)C(=O)C2=CN(Cc1ccccc1)c3ccc(cc23)c4ccc(cc4)OC(F)(F)F	Plasminogen Activator Inhibitor (PAI-1) Inhibitors	SERPINE1	54.8	0.0
1359	AYQKIBOBFAZBCX-UHFFFAOYSA-N	C1CN2CCC1C(=C2)C4=Cc3ccccc3O4	Muscarinic M1 Agonists	CHRM1,CHRM2,CHRM3,CHRM4,CHRM5	72.8	0.0
1360	LLCRBOWRJOUJAE-UHFFFAOYSA-N	CCCN1CCN(CC1)c2ccc(cc2)C(=O)NC3(CCCCC3)C(=O)NCC#N	Cathepsin K Inhibitors	CTSK	68.6	0.0
1361	OUYCCCASQSFEME-QMMMGPOBSA-N	NC@@HC(O)=O	Tyrosine hydroxylase inhibitor	TH	65.6	0.0
1362	IBGLGMOPHJQDJB-IHRRRGAJSA-N	O[C@@H]1CCC@HNc5ncc4N=C(Nc2c(F)cc(F)cc2F)N([C@H]3CCOC3)c4n5	JNK inhibitor	MAPK8,MAPK9,MAPK10	68.1	0.0
1363	YUMYYTORLYHUFW-MSKIIMLESA-N	CC(C)CC@HC(=O)NC@@H/C=C/S(=O)(=O)c3ccccc3	Cathepsin S Inhibitors	CTSS	64.4	0.0
1364	ZXMXAOYWSLZLQM-NZNGGYBSSA-N	CCC(C)C@HC(=O)N3CCC5(CC3)CCc4ccccc45	Proteinase activated receptor 2 (PAR2) partial agonist	F2RL1	83.1	0.0
1365	KNURFLJTOUGOOQ-UHFFFAOYSA-N	CC(=O)NNC(=O)N3Cc1ccccc1Oc2ccc(Cl)cc23	“EP (PGE2) Receptor Antagonists;EP (PGE1) Receptor Antagonists”;EP (PGE2) Receptor Antagonists;EP (PGE1) Receptor Antagonists	PTGER1	71.3	0.0
1366	WXUWYRZLSHTUDA-UHFFFAOYSA-N	C1CC(CCN1)Nc2nccc(n2)C3=CNc4ncccc34	CDK inhibitors	CCNB2,CCNB3	69.9	0.0
1367	JXAGDPXECXQWBC-LJQANCHMSA-N	OC(=O)C@@HCC(=O)c2ccc(cc2)c3ccc(Cl)cc3	MMP-2 (Gelatinase A) Inhibitors;MMP-9 (Gelatinase B) Inhibitors;MMP-3 (Stromelysin 1) Inhibitors;Angiogenesis Inhibitors	MMP2,MMP3,MMP9	59.1	0.0
1368	RAVIZVQZGXBOQO-UHFFFAOYSA-N	CCC(C)N(C)C(=O)c2cc1ccccc1c(n2)c3ccccc3Cl	Peripheral Benzodiazepine Receptor (PBR) Antagonists;Pregnane X Receptor (PXR) Agonists;Constitutive Androstane Receptor (CAR) Antagonists	TSPO,NR1I2,NR1I3	65.0	0.0
1369	PUWRZSGQAPPNEC-UHFFFAOYSA-N	Oc1cc(=O)c2ccc(Cl)cc2[nH]c1=O	NMDA Antagonists	GRIN1	61.6	0.0
1370	TXCIYDFKXAEUNM-UUWRZZSWSA-N	CN(C)CCC@HNc2ccc(cc2S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc3ncnc4CN(CCc34)C7CCN(Cc5ccccc5c6ccc(Cl)cc6)CC7	BCL2 gene inhibitor;Apoptosis Inducers	BCL2	44.5	0.0
1371	URATWWKSRAPWRM-UHFFFAOYSA-N	COCCN(C)C3C=C2c1ccc(cc1CCN2C(=O)N=3)OC	Inhibitors of Signal Transduction Pathways;MAPKAP-K2 (MK2) Inhibitors	MAPKAPK2	61.9	0.0
1372	HQPIKMNKCMXJQC-ONEGZZNKSA-N	CO/C=C/C(=O)c2cc1C=Nc3c1c(n2)c(cc3N)NC(C)=O	LCK and PI3K dual inhibitor, also targets mTOR	LCK	59.0	0.0
1373	PVNIIMVLHYAWGP-UHFFFAOYSA-N	OC(=O)c1cccnc1	Nicotinic receptor agonist	CHRNA1,CHRNA2,CHRNA3,CHRNA5,CHRNB1,CHRNB3,CHRNB4,CHRND,CHRNE,CHRNG,CHRNA6,CHRNA9,CHRNA10	70.0	0.0
1374	FMACPFBCGJVLLZ-UHFFFAOYSA-N	Cc1cc(C)c(cn1)C(=O)Nc2ccc(cc2)N3N=C(C=C3C(F)(F)F)C(F)(F)F	Calcium Release-Activated Channels (CRAC) Blockers	ORAI2,ORAI1,ORAI3	43.3	0.4
1375	SPDQRCUBFSRAFI-DOMZBBRYSA-N	C[C@@H]1COCCN1C4=CC(=O)N3CCC@HC(F)(F)F	VPS34 inhibitor	PIK3C3	78.1	0.0
1376	LLEJIEBFSOEYIV-UHFFFAOYSA-N	COc5ccc4c3ccc2cc1OCOc1cc2c3n+cc4c5OC	Bcl-xl Inhibitors;P2X7 Receptor Antagonists;Apoptosis Inducers;Rho GTPase Inhibitors;Protein Kinase C (PKC) Inhibitors	BCL2L1,P2RX7	58.5	0.0
1377	HCGJPCCNPPBVAZ-UHFFFAOYSA-N	Cc2cc1NC(=Nc1cc2C)c3ccc(cc3)NC(=O)Nc4ccc(cc4)C6Nc5cc(C)c(C)cc5N=6	Angiogenesis Inhibitors;Heparanase Inhibitors	HPSE	51.5	0.0
1378	VJXBYUITQBTTQM-DSRNDQRRSA-N	CCC@H[C@H]2NC(=O)[C@H]1CSSCCC=CC@HOC(=O)C[C@@H]2O	HDAC inhibitor (no hydroxamic acid)	HDAC1,HDAC2,HDAC3,HDAC6,HDAC8	14.7	9.1
1379	YJGVMLPVUAXIQN-HAEOHBJNSA-N	COc1cc(cc(OC)c1OC)[C@@H]4c3cc2OCOc2cc3C@H[C@H]5COC(=O)[C@@H]45	CASP3 activator;apoptosis inhibitor;IGF1R inhibitor;IGF-1R Inhibitors;Caspase 3 Activators;Apoptosis Inducers	CASP3,IGF1R	16.9	7.7
1380	IQVDLEXWAPYWDT-LJQANCHMSA-N	Cc1ccc(cc1)c2ncc(cc2c3ccc(C#N)cc3)OC[C@@H]4CCNC4		KDM1A	65.6	0.0
1381	PQOOIERVZAXHBP-UHFFFAOYSA-N	O=C(c3ccc(C(=O)N1CCC(CC1)N2CCCC2)c(c3)Nc4ccccc4)N5CCC(CC5)N6CCCC6	L3MBTL3 inhibitor;L3MBTL3 reader domain inhibitor	L3MBTL3,L3MBTL1	66.5	0.0
1382	QQSPATQSWSHBGK-UHFFFAOYSA-N	NC(=O)C2=Cc1ncnc(c1S2)N4CCC(CCN3CCCC3)CC4		SIRT2,SIRT3,SIRT1	68.5	0.0
1383	ATHGHQPFGPMSJY-UHFFFAOYSA-N	CC(C)(C)c1ccc(cc1)Nc4ncc(c3ccc2ncncc2c3)c5ccccc45	Protein tyrosine phophatase N-like stimulator;Drugs Acting on NMDA Receptors	GRIN2A,GRIN2B,PTPN2	71.7	0.0
1384	UIEBLUZPSFAFOC-UHFFFAOYSA-N	CCOC(=O)C2Cc1ccccc1CN2C(=O)C3=CC=C(SC)S3	REV-ERB anatagonist	NR1D1	82.4	0.0
1385	HAVJATCHLFRDHY-KSZYUSJVSA-N	COC(=O)CC@(CCC(C)(C)O)C(=O)O[C@@H]4C(=C[C@]15CCCN1CCc3cc2OCOc2cc3[C@H]45)OC	Translation Inititiation Inhibitor	RPL3	47.3	0.9
1386	BSYNRYMUTXBXSQ-UHFFFAOYSA-N	CC(=O)Oc1ccccc1C(O)=O	Cyclooxygenase-2 Inhibitors;TP53 Expression Enhancers;Cyclooxygenase-1 Inhibitors;Nitric Oxide Donors;Non-Steroidal Antiinflammatory Drugs	PTGS1,PTGS2,TP53	74.9	0.0
1387	QKFWYOZIIUVZRC-UHFFFAOYSA-N	CCCCN(Cc1cc(Cl)c(OC)c(c1)OC)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F	Liver X Receptor (LXR) Ligands	NR1H2	72.4	0.0
1388	CXAGHAZMQSCAKJ-WAHHBDPQSA-N	CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]4CCCN5C(=O)CCC@HC(=O)N45	Caspase 1 (IL-1beta Converting Enzyme) Inhibitors	CASP1	85.8	0.0
1389	AATHJLXYARFGKZ-UHFFFAOYSA-N	[O-][n+]1ccc(cc1)c2ccc(cc2)C(=O)N3CCN(CC3)S(=O)(=O)c5ccc4cc(Cl)ccc4c5	Inhibitors of Blood Coagulation Pathways;Coagulation Factor Xa Inhibitors	F10	48.9	0.0
1390	OCBMECSFDVUYQN-ROUUACIJSA-N	COCC@HOc1cc(cc(c1)C(=O)Nc2ccc(cn2)C(O)=O)OC@@HCc3ccccc3	Glucokinase Activators;Glucose Lowering Agents	GCK	65.9	0.0
1391	NTINAJCDYRYMML-UHFFFAOYSA-N	COc1ccc(cc1)C(=O)C(=O)c2ccccc2	Carboxylesterase Inhibitors	CES1,CES2,CES3,CES1P1,CES5A	69.1	0.0
1392	FJWYXWJQDPCIEZ-UHFFFAOYSA-N	CN(C)C(=O)C5=Cc4cnc(Nc1ccc(cn1)C(=O)N2CC3CCC(C2)N3)nc4N5C6CCCC6	CDK4 Inhibitors	CDK4	77.7	0.0
1393	PDFAUYXBJDPBCE-UHFFFAOYSA-N	CC2=NN(Cc1ccccc1Cl)C(C)=C2CN(C)CC(O)COc3ccc(Cl)cc3	TLR-4 antagonist	TLR4	79.8	0.0
1394	KJPRLNWUNMBNBZ-QPJJXVBHSA-N	O=C/C=C/c1ccccc1	TRPA1 Agonists;Aldose Reductase Inhibitors	AKR1B1,TRPA1	73.9	0.0
1395	FNKQXYHWGSIFBK-RPDRRWSUSA-N	CC@H C@H[C@H]2CNC1NC(N)=NC(=O)C=1N2		NOS3,PAH,TH,TPH1	67.2	0.0
1396	PAZXLRUFYLWCKB-UHFFFAOYSA-N	C#CCOc3ccc2nc(nc(c1ccc(cc1)C(C)C)c2c3)C(=O)c4ccc(cc4)C(C)C	Parathyroid Hormone Secretion Stimulants	CASR	59.8	0.0
1397	OKSSCZFPRININV-UHFFFAOYSA-N	CN7C=C(C1C(=O)NC(=O)C=1c2nc(cc3ccccc23)N5CCNC4(CC4)C5)c6ccccc67		PRKCQ	72.8	0.0
1398	YSUBLPUJDOWYDP-UHFFFAOYSA-N	CCOc3ccc(Oc1ccc(cc1)OCc2cc(F)ccc2F)c(N)c3	Na+/Ca2+ Exchanger type 1 (NCX1) Inhibitors	SLC8A2	69.9	0.0
1399	SZSHJTJCJOWMHM-UHFFFAOYSA-N	Cc1nc(cc(n1)c2ccc(F)cc2)OCCCCCN3CCCCC3	Sodium Channel Blockers;Calcium Channel Blockers;Nitric Oxide Synthase Inhibitors	SCN4A	68.6	0.0
1400	KILIYQSGUAKAHL-UHFFFAOYSA-N	CC(N)c1ccc(cc1)c2cncc(c2)c3cc(nc4NC=Cc34)c5cccc(C)n5	Activin receptor antagonist	TGFBR1	63.9	0.0
1401	PWTBZOIUWZOPFT-UHFFFAOYSA-N	NC2=NC(NCCc1ccc(O)cc1)=NC3=NC(=NN23)C4=CC=CO4	Adenosine A2A Antagonists;Adenosine A2B Antagonists	ADORA2A,ADORA2B	68.1	0.0
1402	IAVUPMFITXYVAF-XPUUQOCRSA-N	CCN[C@H]1CC@HS(=O)(=O)C2SC(=CC1=2)S(N)(=O)=O	Carbonic Anhydrase Type II Inhibitors	CA1,CA2,CA4,CA5A,CA12,CA5B,CA3,CA8,CA11,CA10	59.5	0.0
1403	WPGUWABWNUSPMW-UHFFFAOYSA-N	COC(=O)C4c1ccccc1N5Cc2ccccc2N3CCN(C)CC3C=45	5-HT2A Antagonists	HTR2A	56.6	0.0
1404	XHQASCCMERNXCT-UHFFFAOYSA-N	CC(C)N(NC(=O)c1ccccc1)C(=O)COc2c(F)cc(F)cc2c3ccccc3OC(F)(F)F	Diacylglycerol Acyltransferase (DGAT) Inhibitors	DGAT1,DGAT2	67.8	0.0
1405	TZYWCYJVHRLUCT-VABKMULXSA-N	CC(C)CC@@HNC(=O)C@HNC(=O)C@HNC(=O)OCc1ccccc1	Proteasome Inhibitors	NFKB1,PSMB1,PSMB2,PSMB5,PSMB9,PSMB10,PSMB8,PSMA1,PSMA2,PSMA3,PSMA4,PSMA5,PSMA6,PSMA7,PSMB3,PSMB4,PSMB6,PSMB7,PSMB11,PSMA8	56.6	0.0
1406	ZDQSOHOQTUFQEM-NURRSENYSA-N	CC[C@@H]3/C=C()/CC@HCC@H[C@H]4OC@@(C(=O)C(=O)N1CCCC[C@H]1C(=O)OC@H C@H C@@HCC3=O)C@HC[C@@H]4OC	Calcineurin inhibitor;FKBP12 gene modulator;“Calcineurin inhibitor;FKBP12 gene modulator”	FKBP1A,PPP3CB,PPP3CC,PPP3R1,PPP3R2,PPP3CA	66.5	0.0
1407	DDUHZTYCFQRHIY-RBHXEPJQSA-N	COC1=CC(=O)CC@@H[C@]13Oc2c(Cl)c(cc(OC)c2C3=O)OC	Keratin 12 modulator	KRT12	48.5	0.0
1408	GGXICVAJURFBLW-CEYXHVGTSA-N	CC(C)OC(=O)CCC/C=CC@@HCC@@H[C@@H]1CCC@@HCCc2ccccc2	Prostaglandin F agonists	PTGFR	70.6	0.0
1409	WFMNAESJUUOVOL-RBZFPXEDSA-N	C[C@H]4C@HC5CCN4CC5		CHRNA7	59.3	0.0
1410	MWKJCJFYJWIFLL-UHFFFAOYSA-N	NC(=O)CNC(COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(c2ccccc2)c3ccccc3	TACR1 antagonist	TACR1	69.5	0.0
1411	ZKIQFLSGMMYCGS-SANMLTNESA-N	NC@@HC(=O)N5Cc4ccccc4C5	Known DPP8, DPP9 inhibitor	DPP8,DPP9	61.3	0.0
1412	BLSWPPPBUQFKHH-UHFFFAOYSA-N	CN1CCN(CC1)C(=O)C3Nc2ccc(cc2C=3c4ccccc4)N+=O	phenocopies NUCB1 shRNA. Compound is likely a NUCB1 inhibitor.	NUCB1	59.0	0.0
1413	MRAMUVZVDBOPEH-JOCHJYFZSA-N	O=C(CCl)N([C@@H]1CCCN(C1)C(=O)c2ccc(cc2)N3CCOCC3)c4ccccc4	covalent modifier of catalytic cysteine of pro-CASP8	CASP8	15.9	5.0
1414	KWJDHELCGJFUHW-SFTDATJTSA-N	COC(=O)NC@@HC(=O)NC@@HC3=CSC(=N3)C4=CC=CS4	Protein Tyrosine Phosphatase beta (PTPRB) Inhibitors	PTPN1,PTPRB	72.8	0.0
1415	PMBUDILHPXTDNY-UHFFFAOYSA-N	CCOC(=O)c3c(C)cc2N=C(COC(=O)NCCO)N(c1ccccc1S(=O)(=O)NC)C(=O)c2c3C	Cannabinoid CB1 Agonists;Cannabinoid CB2 Agonists	CNR1	66.9	0.0
1416	UIYYKSUHRZUEQP-VIFPVBQESA-N	CSc2ccc(NC1=C(C=C(F)C(=O)N1C)C(=O)NOCC@HO)c(F)c2	Mitogen-Activated Protein (MAP) Kinase Kinase (MEK) Inhibitors;Inhibitors of Signal Transduction Pathways	MAP2K7	66.7	0.0
1417	YULUCECVQOCQFQ-UHFFFAOYSA-N	NCC(=O)Nc1ccc(cc1)N2N=C(C=C2c5ccc4c3ccccc3ccc4c5)C(F)(F)F	PDK1 inhibitor	PDK1	57.5	0.0
1418	ANMLJLFWUCQGKZ-UHFFFAOYSA-N	O=C(OC1OC(=O)c2ccccc12)c3cccnc3Nc4cccc(c4)C(F)(F)F	Calcium-activated Chloride Channels 1 Blockers;Mucin Production, Inhibitors;“Calcium-activated Chloride Channels 1 Blockers;Mucin Production, Inhibitors”	CLCA1,SLC26A3	70.9	0.0
1419	WAFNZAURAWBNDZ-UHFFFAOYSA-N	CCCCCCCCCCC(C)(C)C(=O)Nc1c(cc(cc1OC)OC)OC	ACAT Inhibitors	SOAT1	83.6	0.0
1420	JDXVNCOKDAGOAM-UHFFFAOYSA-N	CC(C)C1SC(C)=NC=1c2ccc(cc2)OCCCCCOc3ccc(cc3)/C(/N)=N/O	Leukotriene BLT (LTB4) Antagonists	LTB4R	78.3	0.0
1421	BDYHNCZIGYIOGJ-DUXPYHPUSA-N	C/C(/CP(O)(O)=O)=C(N)C(O)=O	Glutamate Ionotropic Antagonists;NMDA Antagonists	GRIN1,GRIN2A,GRIN2B,GRIN2C,GRIN2D	66.6	0.0
1422	RKWXKADYTDWZIJ-VIFPVBQESA-N	CNC(=O)C@HNC(=O)NC2=NN=C(S)S2	Matrix Metalloproteinase Inhibitors	MMP11,MMP14,MMP15,MMP16,MMP17,MMP19,MMP23A,MMP20,MMP27,MMP28,MMP21	69.9	0.0
1423	BLTGDXMNAWRERE-UHFFFAOYSA-N	Cc1ccc(cc1)Oc2nc(nc3C=CSc23)c4ccccc4	Prostanoid EP4 Agonists	PTGER4	59.7	0.0
1424	AGNFWIZBEATIAK-UHFFFAOYSA-N	NCCCCc1ccccc1	Semicarbazide-Sensitive Amine Oxidase (SSAO\| VAP-1) Inhibitors	AOC3	64.8	0.0
1425	ROBVIMPUHSLWNV-UHFFFAOYSA-N	CCC1(CCC(=O)NC1=O)c2ccc(N)cc2	Aromatase Inhibitors;Antiglucocorticoids	CYP11A1,CYP19A1,NR3C1	73.7	0.0
1426	HMNLZWPYRJAJHG-UHFFFAOYSA-N	C#CCOc1ccc2c(c1)C(=NC(=O)N2Cc3cccc(n3)OCCOC)c4ccc(cc4)C(C)C	Calcium-Sensing Receptor (CaSR) Antagonists;Parathyroid Hormone Secretion Stimulants	CASR	57.8	0.0
1427	FASDKYOPVNHBLU-ZETCQYMHSA-N	CCCN[C@H]2CCC1N=C(N)SC=1C2	Dopamine D3 Agonists	DRD3	60.9	0.0
1428	DKSWXNFPYZCJFU-UHFFFAOYSA-N	CN1N=CN=C1COC4=NN2C(=NN=C2C5C3CCC(CC3)C4=5)c6ccccc6		GABRA2,GABRA3	63.8	0.0
1429	IUMQXQJZIHWLIN-HSZRJFAPSA-N	COC(=O)C@Hc4ccccc4	Tachykinin NK3 Antagonists	TACR3	48.8	0.4
1430	TWQYWUXBZHPIIV-UHFFFAOYSA-N	O=C(NCC1CCOCC1)c3cnc(Nc2ccc(Cl)cc2Cl)nc3C(F)(F)F	Cannabinoid CB2 Agonists	CNR2	61.0	0.0
1431	MBBCVAKAJPKAKM-UHFFFAOYSA-N	O=C(NC4CCN(CCCCC3(C(=O)NCC(F)(F)F)c1ccccc1c2ccccc23)CC4)c5ccccc5c6ccc(cc6)C(F)(F)F	Microsomal Triglyceride Transfer Protein (MTTP) Inhibitors	MTTP	55.3	0.0
1432	VOASEWXFCTZRDF-UHFFFAOYSA-N	COc3c(C)cnc(CN2C=C(C#CCC(C)(C)O)c1c(Cl)nc(N)nc12)c3C	Hsp90 inhibitor	HSP90AA1,HSP90AB1	97.5	0.9
1433	HHZIURLSWUIHRB-UHFFFAOYSA-N	CC1=CN(C=N1)c2cc(cc(c2)NC(=O)c3ccc(C)c(c3)Nc4nccc(n4)c5cccnc5)C(F)(F)F	Apoptosis Inducers;Inhibitors of Signal Transduction Pathways;Bcr-Abl Kinase Inhibitors	ABL1,ABL2,BCR,PDGFRB	58.3	0.0
1434	DYLJVOXRWLXDIG-UHFFFAOYSA-N	COc1cccc(OC)c1C2=CC(=NN2c3ccnc4cc(Cl)ccc34)C(=O)NC6(C(O)=O)C5CC7CC(C5)CC6C7	Carboxypeptidase A Inhibitors;Neurotensin NTS1 (NT1) Receptor Antagonists	NTSR1	28.5	6.4
1435	RKUNBYITZUJHSG-UHFFFAOYSA-N	CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3	Muscarinic receptor antagonist	CHRM1,CHRM2,CHRM3,CHRM4,CHRM5	61.0	0.0
1436	PQLXHQMOHUQAKB-UHFFFAOYSA-O	CCCCCCCCCCCCCCCCOP(O)(=O)OCCN+(C)C	Angiogenesis Inhibitors, proliferation inhibitor	PCYT1A	66.1	0.0
1437	VGUSQKZDZHAAEE-UHFFFAOYSA-N	Cc1ccc(cc1N3N=CC(C(=O)c2cccc(C#N)c2)=C3N)C(=O)NC4CC4	p38 MAPK Inhibitors	MAPK14	54.9	0.0
1438	TZUYDLKHNQUNKS-UHFFFAOYSA-N	CC2OC=C3Cc1c(O)ccc(O)c1C(=O)C=23	ELAVL1 gene inhibitor	ELAVL1,MYLK	64.9	0.0
1439	PMMQOFWSZRQWEV-RVTXXDJVSA-N	CC(=O)OC[C@]3(C)C@HOC(C)=O	SOAT2 inhibitor;ACAT 2 Inhibitors	SOAT2	60.5	0.0
1440	DALBJAQPFUGPCJ-UHFFFAOYSA-N	N#CC1C(=O)NC(=NC=1c2ccccc2)SCc3ccc(cc3)C(O)=O	ACMSD inhibitor	ACMSD	68.3	0.0
1441	QYWNVGLKUUXOHE-UHFFFAOYSA-N	NCC3=CC2=NC=C(C(=O)N1CCOCC1)N2C=C3c4ccc(Cl)cc4Cl	Dipeptidyl Peptidase IV (CD26;DPP-IV;DP-IV) Inhibitors	DPP4	61.0	0.0
1442	HDTKLZINZGEPFG-UHFFFAOYSA-N	COc1ccc(cc1C)S(=O)(=O)N2CCCCC2	Melanopsin Antagonist	OPN4	65.2	0.0
1443	CZBFDKZEZLRXSZ-UHFFFAOYSA-N	CN2C=Cc1cc(ccc12)C4=Nc3ccc(F)cc3S4		MAOB	57.3	0.0
1444	DRLADIVXUVDIQQ-UHFFFAOYSA-N	CCN4c1ccc(cc1N=C(c2ccc(cc2F)C(O)=O)c3cc5c(cc34)C(C)(C)CCC5(C)C)C(C)=O	Retinoid RXR Antagonists	RXRA	52.8	0.0
1445	UMTDAKAAYOXIKU-UHFFFAOYSA-N	COc1ccccc1N3CCN(CC(C(=O)NC(C)(C)C)c2ccccc2)CC3	5-HT1A Receptor Antagonists;ADRA1B gene modulator	ADRA1B,HTR1A	77.1	0.0
1446	PDOCBJADCWMDGL-UHFFFAOYSA-N	CN1CCN(CC1)c3ncc(c2cc(Cl)cc(Cl)c2Cl)c(N)n3	N-Type Calcium Channel (Ca(v) 2.2) Blockers;Glutamate Release Inhibitors;Nav1.2 (Brain Type II) Sodium Channel Blockers	CACNA1B,SCN2A	67.7	0.0
1447	AXUZQJFHDNNPFG-UXBLZVDNSA-N	CN(C)C(=O)CCSC(SCCC(O)=O)c3cccc(/C=C/c2ccc1ccc(Cl)cc1n2)c3	Leukotriene CysLT1 (LTD4) Antagonists;Leukotriene Synthesis Inhibitors	ABCC4,CYSLTR1	66.6	0.0
1448	QSTFOTXJPGATJP-UHFFFAOYSA-N	CC(C)c1ccc(cc1)C2=NC(=O)N(CCC(C)(C)C)c3ccc(cc23)OCC#C	Calcium-Sensing Receptor (CaSR) Antagonists;Parathyroid Hormone Secretion Stimulants	CASR	70.5	0.0
1449	ZTYHZMAZUWOXNC-UHFFFAOYSA-N	N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1c2ccc(cc2)OCC3CC3	Adenosine A2B Agonists	ADORA2B	65.1	0.0
1450	DKXHSOUZPMHNIZ-UHFFFAOYSA-N	O=C1NCCC2NC(=CC1=2)c3ccncc3	Inhibitors of Signal Transduction Pathways;Cell Division Cycle 7-Related Protein Kinase (CDC7) Inhibitors	CDC7	42.9	0.4
1451	YXZOFIJALCWGSK-UHFFFAOYSA-N	CC1=NOC(C)=C1NC(=O)Nc2ccc(c(C#N)c2)N3CCN(CC3)C(c4ccccc4)c5ccccc5	Neuropeptide Y2 (NPY Y2) Antagonists	NPY2R	60.5	0.0
1452	HKROEBDHHKMNBZ-CHBKHGQFSA-N	CC/C(=N)/C(/C)=C/c1ccc(F)cc1	TRPA1 Antagonists	TRPA1	60.9	0.0
1453	KWQWBZIGHIOKIO-UHFFFAOYSA-N	CCCOc3ccc2NC=C(C1CCNCC=1)c2n3	HTR1B agonist	HTR1B	57.1	0.0
1454	CPLWILRNNYRJLA-SWLSCSKDSA-N	C[C@H]1C[C@@H]1CN4C(C)=C(CO)c3cnnc(OCc2ccc(F)cc2)c34	H+/K+-ATPase Inhibitors	ATP4A,ATP4B	66.0	0.0
1455	KCGLTUBCAGZLHP-XYOKQWHBSA-N	N#C/C(=Cccc(O)c(O)c1)/C(=O)OCCC2=CC=CS2	12-Lipoxygenase Inhibitors	ALOX12	77.2	0.0
1456	MBAFFKJSYQWZHU-UHFFFAOYSA-N	COc1ccc(cc1F)c2cc4c(cn2)ccc5C3C(=O)CCC=3Nc45	MAPKAP-K2 (MK2) Inhibitors;TNF-alpha Release Inhibitors	MAPKAPK2	69.3	0.0
1457	GTDABJYBDINOEI-UHFFFAOYSA-N	CC(C)CC1C(=O)NC(=N)N1c5nc(NC(N)=N)nc(Nc2ccc(cc2)Nc3nc(NC(N)=N)nc(n3)N4C(=N)NC(=O)C4CC(C)C)n5	NPR1 agonist of the extracellular domain	NPR1	61.5	0.0
1458	NBBJQUGYDBWHDI-UHFFFAOYSA-N	NC2CCc1c(Br)cccc1CC2=O	Membrane Alanine Aminopeptidase (Aminopeptidase N) Inhibitors	ANPEP	66.7	0.0
1459	DKZGKUZHMHEHBU-UHFFFAOYSA-N	CC1N=C(NC(=O)NCC(=O)N(C)C)SC=1c2ccc(c(F)c2)S(C)(=O)=O	Phosphatidylinositol 3-Kinase gamma (PI3Kgamma) Inhibitors	PIK3CG	70.1	0.0
1460	FHHHOYXPRDYHEZ-COXVUDFISA-N	CC(=O)SCC@@HC(=O)N1CCC[C@H]1C(=O)NC@@HC(O)=O	Angiotensin-I Converting Enzyme (ACE) Inhibitors	ACE	54.5	0.0
1461	CFKHTEWRARJPEJ-SNVBAGLBSA-N	CC@@(C(=O)Nc1ccc(cc1Cl)C(O)=O)C(F)(F)F	Pyruvate Dehydrogenase Kinase (PDHK;PDK) Inhibitors	PDK2,PDK3,PDK4	73.7	0.0
1462	IAASQMCXDRISAV-CYBMUJFWSA-N	OC(=O)C@@HNC(=O)C3Sc2cc(F)ccc2C=3Cl	TLR3 gene inhibitor	TLR3	67.2	0.0
1463	OYAVBDAJSOIJJO-UHFFFAOYSA-N	Cc1c(N)cccc1C3=CN(C2CCC(O)CC2)c4cc(C)c(C#N)cc34	KDM1A/B	KDM1A	63.4	0.0
1464	LHNIIDJUOCFXAP-UHFFFAOYSA-N	CS(=O)(=O)N6CCN(CC2=Cc1nc(nc(c1S2)N3CCOCC3)c4cccc5NN=Cc45)CC6	panPI3K inhibitor	PIK3CA,PIK3CB	64.9	0.0
1465	OQDPVLVUJFGPGQ-UHFFFAOYSA-N	C(c2ccc1OCOc1c2)N3CCN(CC3)c4ncccn4	Dopamine D2 Agonists;Dopamine D3 Agonists;alpha2-Adrenoceptor Antagonists	DRD2,DRD3	61.1	0.0
1466	JRWROCIMSDXGOZ-UHFFFAOYSA-N	CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c3ccn+cc3	CCR9 chemokine antagonist	CCR9	39.1	3.3
1467	YLFZHHDVRSYTKT-NRFANRHFSA-N	CCOCc3cc(OC)c(c2ccc(CC@HC(O)=O)cc2)c(c3)OC	Integrin alpha4beta7 (LPAM-1) Antagonists;Integrin alpha4beta1 (VLA-4) Antagonists	ITGA4	52.3	0.0
1468	QVNZBDLTUKCPGJ-SHQCIBLASA-N	CC(C)CC@HN1CCC@(C1=O)c2ccc(cc2)OCc4cc(C)nc3ccccc34	ADAM17 (TNF-alpha-Converting Enzyme (TACE) Inhibitors)	ADAM17	69.1	0.0
1469	BKWJAKQVGHWELA-UHFFFAOYSA-N	C=CCN4C(=O)c3cnc(Nc1ccc(cc1)N2CCN(C)CC2)nc3N4c5cccc(n5)C(C)(C)O	WEE1 gene inhibitor	WEE1,WEE2	61.1	0.0
1470	YREYEVIYCVEVJK-UHFFFAOYSA-N	COCCCOc3ccnc(CS(=O)C2Nc1ccccc1N=2)c3C	H+/K+-ATPase Inhibitors	ATP4A,ATP4B	75.5	0.0
1471	OCQPKQVXUZWWQU-UHFFFAOYSA-N	COc1ncc(c(n1)OC)c3ccc2ncc5c(c2c3)N(C4=CN(N=C4C)C(C)C)C(=O)N5C	dual mTOR PI3K inhibitor	MTOR,PIK3CA,PIK3CB,PIK3CD	62.6	0.0
1472	ALHBJBCQLJZYON-ZQDZILKHSA-N	N[C@@H]1CCC@HN[C@@H]2C[C@H]2c3ccccc3	KDM1A (LSD1) inhibitor	KDM1A	67.8	0.0
1473	GYFRQCMDLBNZSF-UHFFFAOYSA-N	CCC1=NC(C)=CN2N=C(C=C12)C4=CC(=O)N3C=C(C=C(C)C3=N4)C5CCN(C)CC5	splicing modulator	RNU1-4,SNRPC,RNU1-3,RNU1-2,RNU1-1	59.5	0.0
1474	MPZNLZJMWPDRGB-UHFFFAOYSA-N	CCc1cnc(nc1)N2CCC(CC2)Oc4ccc(CC3CCN(CC3)S(C)(=O)=O)cc4Cl	GPR119 agonist	GPR119	54.3	0.0
1475	KSGCNXAZROJSNW-UHFFFAOYSA-N	CCS(=O)(=O)c2ccc1OC(=Nc1c2)c4ccc3ccccc3c4	UTRN (Utrophin gene) Expression Enhancers	AHR	59.0	0.0
1476	UBXDWYFLYYJQFR-UHFFFAOYSA-N	COc1c(O)cc(cc1O)C(O)=O	Free Radical Scavengers;NF-kappaB (NFKB) Activation Inhibitors	RELA	75.9	0.0
1477	FLFWWGQQNBDVES-UHFFFAOYSA-N	Cc2cc(C)c(Nc1ccc(Cl)c(c1)C(F)(F)F)c(C)c2	RAPGEF4 inhibitor	RAPGEF4	67.1	0.0
1478	RTRIXVOSRYRSBP-VXKWHMMOSA-N	C1CCCCC/N=C()/N[C@H]2CCC[C@H]2c3ccccc3	“Adenylate Cyclase Inhibitors;Calcium Channel Blockers”;Adenylate Cyclase Inhibitors;Calcium Channel Blockers	ADCY1,ADCY2,ADCY3,ADCY5,ADCY6,ADCY7,ADCY9,CACNA1C	53.8	0.0
1479	WLVCZYGIAIOYFH-UHFFFAOYSA-N	CN1CCN(CC1)c4nc2ccccc2c3CCCCc34	5-HT3 receptor antagonist	HTR3B,HTR3C,HTR3D,HTR3E	64.6	0.0
1480	KPBNHDGDUADAGP-VAWYXSNFSA-N	O=C(/C=C/c1cccnc1)NCCCCC2CCN(CC2)C(=O)c3ccccc3	Angiogenesis Inhibitors;Apoptosis Inducers;Nicotinamide Phosphoribosyltransferase (NMPRTase) Inhibitors	NAMPT	22.6	9.5
1481	CDMGBJANTYXAIV-UHFFFAOYSA-N	CS(=O)c1ccc(cc1)C2NC(=C(N=2)c3ccncc3)c4ccc(F)cc4	Stress-Activated Protein (SAP/Jun) Kinase Inhibitors;Calcium Channel Activators;p38 MAPK Inhibitors	MAPK14,CSNK1D,GAK,MAPK11,MAPK12,RIPK2	65.2	0.0
1482	KQLDNWDJVNJTQQ-UHFFFAOYSA-N	COc1ccc(cc1CN2CCN(CC2)c3cccc4NC=Cc34)C(C)C	HTR7 agonist	HTR7	61.6	0.0
1483	FKIAZUIISXQFHC-UHFFFAOYSA-N	CC3=C(COc1ccc(F)c(F)c1F)Oc4cccc(OCCCNCc2cccnc2)c34	N-Myristoyltransferase Inhibitors	NMT1	65.3	0.0
1484	IADDKCXMFDEECY-UHFFFAOYSA-N	CCOc1ccc(cc1)/N=C3(=O)N(c2ccccc2)c4ccccc\34	Galanin receptor type 3 antagonist	GALR3	64.0	0.0
1485	VKGVZBMIHDQODH-UHFFFAOYSA-N	O=C2Nc1ccccc1N2CCCCN3CCN(CC3)c4cccc(Cl)c4	5-HT1A Receptor Antagonists;5-HT2A Antagonists	HTR1A,HTR2A	73.8	0.0
1486	SAVNTVHVERKVOD-UHFFFAOYSA-N	NC(=N)c3ccc(CNC(=O)C2C=NN(Cc1ccccc1)C=2)cc3	Kallikrein B (Plasma Kallikrein;KLKB1) Inhibitors	KLKB1	73.1	0.0
1487	MCBPHFHTGOTFPN-UHFFFAOYSA-N	CC1=CN(C=N1)c2cc(cc(c2)C(F)(F)F)NC(=O)c3cccc4cc(ccc34)Oc5ccnc(c5)NC(=O)C6CC6	VEGFR-2 (FLK-1/KDR) Inhibitors;Bcr-Abl Kinase Inhibitors;Angiogenesis Inhibitors;“VEGFR-2 (FLK-1/KDR) Inhibitors;Bcr-Abl Kinase Inhibitors;Angiogenesis Inhibitors”	ABL1,BCR,KDR,ABL2	63.5	0.0
1488	JECYVXQBWWWXJR-FQEVSTJZSA-N	CC(C)C[C@H]3C2Nc1ccc(Cl)cc1C=2CCN3C(=O)CCN4CCC(F)(F)CC4	Inhibitor of pyrimidine biosynthesis;Antimicrobial	DHODH	68.0	0.0
1489	WFPUBEDBBOGGIQ-UHFFFAOYSA-N	Clc1ccc2CCNCc2c1Cl		PNMT	69.5	0.0
1490	HVXBOLULGPECHP-WAYWQWQTSA-N	COc2ccc(/C=Ccc(OC)c(OC)c(c1)OC)cc2O	Microtubule Polymerization Inhibitors	TUBA4A,TUBB2A,TUBA1A,TUBA1B,TUBB3,TUBB4A,TUBB4B,TUBB1,TUBB6,TUBA1C,TUBA3E,TUBA3D,TUBB8,TUBB2B,TUBA3C,TUBG1,TUBG2,TUBD1,TUBA8	38.7	2.2
1491	LFMPVTVPXHNXOT-HNNXBMFYSA-N	CCCC@HOc3nc(N)c2NC(=O)N(CCCCCN1CCCCC1)c2n3	TLR7 antagonist	TLR7	68.3	0.0
1492	UTAJHKSGYJSZBR-UHFFFAOYSA-N	COc1ccccc1C(=O)Nc2cccc(c2)NC(=O)c3cccc(C)c3	KCNK3 gene inhibitor	KCNK3	62.8	0.0
1493	LTUGYAOMCKNTGG-UHFFFAOYSA-N	COc1ccccc1C(=O)Nc2cc4c(cc2N3CCCCC3)N(C)C(=O)N4C	BRPF1 inhbitor;BRPF1 inhibitor	BRPF1	71.7	0.0
1494	QMCOPDWHWYSJSA-UHFFFAOYSA-N	CNC(=O)c1cc3c(cn1)Nc2ccccc23	GABA(A) BZ Site Receptor Inverse Agonists	GABRA1,GABRA2,GABRA3,GABRG2,GABRA5,GABRA4,GABRA6,GABRG1,GABRG3	60.8	0.0
1495	JHBIMJKLBUMNAU-UHFFFAOYSA-N	CS(=O)(=O)c1ccc(cc1)N2N=C(C=C2c3ccc(F)cc3)C(F)(F)F	Cyclooxygenase-2 Inhibitors;Non-Steroidal Antiinflammatory Drugs	SC5D	59.9	0.0
1496	QLYKJCMUNUWAGO-GAJHUEQPSA-N	CC@H C@@Hc3cccc(C#N)c3	Cannabinoid CB1 Inverse Agonists	CNR1	69.7	0.0
1497	HYAFETHFCAUJAY-UHFFFAOYSA-N	CCc3ccc(CCOc2ccc(CC1SC(=O)NC1=O)cc2)nc3	Insulin Sensitizers;PPARgamma Agonists	PPARG,ADIPOR2	68.8	0.0
1498	LGFLRHWJJKLPCC-ZDUSSCGKSA-N	Nc3nc2ncc(CCc1ccc(cc1)C(=O)NC@@HC(O)=O)nc2c(N)n3	Folate Antagonists	FOLR1	68.0	0.0
1499	FMASTMURQSHELY-UHFFFAOYSA-N	Cc1cnccc1C(=O)N(Cc2cccc3NC(C)=Cc23)c4ccc(F)cc4C	TGR5 agonist;GPBAR1 agonist	GPBAR1	66.5	0.0
1500	RZKDEGZIFSJVNA-IBGZPJMESA-N	C[C@H]4CN(Cc3ccc(CC(=O)N1CCC(CC1)Nc2cccc(F)c2)cc3)CCN4	Motilin Receptor Agonists	MLNR	34.2	3.0
1501	IBCXZJCWDGCXQT-UHFFFAOYSA-N	C1NN=C(C=1c2ccnc3ccccc23)c4ccccn4	Inhibitors of Signal Transduction Pathways;Activin Receptor Like Kinase 5 (ALK5;TbetaR-I) Inhibitors;p38 MAPK Inhibitors	TGFBR1,MAPK13	62.8	0.0
1502	UCGPWBGSZPBDQD-UHFFFAOYSA-N	COc1cc(OC)c(Cl)c(c1F)c4ccc(C(=O)Nc3ccc(CN2CCN(C)CC2)cn3)c5nccnc45	FGFR3 Inhibitors;Angiogenesis Inhibitors	FGFR3	67.9	0.0
1503	PGSKODUPOMCUEJ-DLBZAZTESA-N	CNC(=O)c1ccc3c(c1)N=C(c2ccccn2)N3[C@@H]4CCCC@@HNC(=O)C5=CC=C(Br)S5	BCAT2 inhibitor	BCAT2	67.6	0.0
1504	DDNCQMVWWZOMLN-IRLDBZIGSA-N	CCOC(=O)C2=C[C@]5(CC)CCCN4CCC3c1ccccc1N2C=3[C@@H]45	Nav1.8 (SNS/PN3) Sodium Channel Blockers;Phosphodiesterase I Inhibitors	SCN10A	78.2	0.0
1505	HYJRTXSYDAFGJK-UHFFFAOYSA-N	C[N+]1(C)CCC(CC1)OC(=O)C(c2ccccc2)c3ccccc3	CHRM3 antagonist	CHRM3	61.6	0.0
1506	NIVBGOGCJSMNMG-KRWDZBQOSA-N	CCN4c1ccc(F)cc1N=C(N[C@H]2CCN(C2)C(=O)NC(C)(C)C)c3cc(Cl)ccc34	PAK1 gene inhibitor	PAK1	63.6	0.0
1507	RLRGPZGIQMEBLC-UHFFFAOYSA-N	O=C2NC=Nc1c(nccc12)N5C=C(CCN3CCC(CC3)c4cc(Cl)cc(Cl)c4)C=N5		KDM5B,KDM4B,KDM5A	74.4	0.0
1508	YEQJVHQCUDMXFG-FHZYATBESA-N	CC(C)(O)CCC@HC(N)=O	Chemokine CCR1 Antagonists	CCR1	74.1	0.0
1509	WCIGMFCFPXZRMQ-UHFFFAOYSA-N	O=C(Nc1cccnc1)c2cc(ccc2OCc3ccccc3)c4ccnc(F)c4	LRRK2 gene inhibitor	LRRK2	60.1	0.0
1510	ANJTVLIZGCUXLD-DTWKUNHWSA-N	O=C2C=CC=C3[C@@H]1CC@@HCN23	Nicotinic alpha4beta2 Partial Agonists	CHRNA1,CHRNA3,CHRNA4,CHRNB1,CHRNB2,CHRNB4,CHRND,CHRNG	53.9	0.0
1511	GZUITABIAKMVPG-UHFFFAOYSA-N	Oc1ccc(cc1)C3Sc2cc(O)ccc2C=3C(=O)c4ccc(cc4)OCCN5CCCCC5	ENG Expression Enhancers;ACVRL1 Expression Enhancers;Selective Estrogen Receptor Modulators (SERM)	ENG	60.9	0.0
1512	WIQRRFQGIHYYTD-UHFFFAOYSA-N	Cc1ccc(cc1C3=Cc2cnc(C)cc2N(C)C3=O)NC4=NOC(=N4)c5ccc(Cl)cc5	PDGFRalpha Inhibitors;PDGFRbeta Inhibitors;KIT (C-KIT) Inhibitors;Angiogenesis Inhibitors	KIT,PDGFRA,PDGFRB	65.7	0.0
1513	ACGUYXCXAPNIKK-UHFFFAOYSA-N	Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl	Large Conductance K(Ca) 1.1 (BK, maxi K+) Channel Activators;Ectonucleotide Pyrophosphatase/Phosphodiesterase 2 (ENPP2;Autotaxin) Inhibitors	ENPP2,SDHD	48.1	0.0
1514	NGVMVBQRKZPFLB-YFKPBYRVSA-N	CSC(=N)NCCCC@HC(O)=O	Nitric Oxide Synthase Inhibitors	NOS3	67.1	0.0
1515	OXMCCMNQOLPNQU-RXFVIIJJSA-N	CC(C)c1ccc(cc1Cc3ccc2CCCNc2c3)[C@@H]4OC@H C@@H C@H[C@H]4O	SGLT-1 Inhibitors;SGLT-2 Inhibitors	SLC5A2	61.3	0.0
1516	ONYFNWIHJBLQKE-ZETCQYMHSA-N	CC(=N)NCCCCC@HC(O)=O	Inducible Nitric Oxide Synthase (NOS-2) Inhibitors	NOS2	70.1	0.0
1517	DKMACHNQISHMDN-RPLLCQBOSA-N	CNC(=O)C@@HN3CCc2cc(OC)c(cc2[C@@H]3CCc4ccc(cc4)C(F)(F)F)OC	Orexin OX-1 Antagonists;Orexin OX-2 Antagonists	HCRTR1,HCRTR2	69.6	0.0
1518	KIVUHCNVDWYUNP-UHFFFAOYSA-N	Nc3cc2c1ccccc1ccc2c4ccccc34		HPRT1	73.8	0.0
1519	YNXYTOJEFCKHEM-UHFFFAOYSA-N	COCCNC(=O)c1cccc(c1)c3cccc4C=C(Cc2cc(F)cc(Cl)c2)Sc34	GPR52 agonist	GPR52	63.3	0.0
1520	SUAJDOQSUKIRNA-KRWDZBQOSA-N	NC@@HC(=O)N2CCCCC2	Dipeptidyl Peptidase IX (DPP9\| DPRP2) Inhibitors	DPP9	55.2	0.0
1521	ORFLZNAGUTZRLQ-ZMBVWFSWSA-N	CC(C)CC@HC(=O)NC@@HC(=O)NC@@HC(=O)N1CCC[C@H]1C(=O)NCC(O)=O	Zonulin Receptor Antagonists	HP	63.6	0.0
1522	OAVQAUQHQJNYKR-UHFFFAOYSA-N	COc1ccc(C#CC(C)(C)N)cc1C3=NNc4nc(Nc2ccc(F)cc2F)ncc34	Inhibitors of Signal Transduction Pathways;p38alpha MAPK Inhibitors;TNF-alpha Production Inhibitors	MAPK14	48.0	0.0
1523	RNYUFDKLBWLNCR-UHFFFAOYSA-N	CCN2C(=O)C=Cc1cnc(nc12)SC	CDK Inhibitors	CCND2,CCND3	68.8	0.0
1524	ZKXZLIFRWWKZRY-KRWDZBQOSA-N	OC@@HCN4CCc3ccccc3C4	SAM-cooperative (uncompetitive) inhibition of methyltransferase function;Epizyme SAM cooperative PRMT5 inhibitor (aka EPZ01566 / GSK3235025);PRMT5 gene inhibitor	PRMT5	66.1	0.0
1525	XFFITGBWVLQNCD-UHFFFAOYSA-N	CC(C)c1cccc(C(C)C)c1NC(=O)Nc2ccc(cc2)Sc3ccc(cc3)N+=O	Lipid Lowering Agents;ACAT Inhibitors;“Lipid Lowering Agents;ACAT Inhibitors”	ACAT1,ACAT2,SOAT1	64.2	0.0
1526	MSFPLTWUFWOKBX-IFXJQAMLSA-N	CC@H C@HN(C)C	KAT2B, KAT2A inhibitor	KAT2B	54.8	0.0
1527	GPMXUUPHFNMNDH-UHFFFAOYSA-N	OC2(CCN(CCCC(=O)c1ccc(F)cc1)CC2)c3cccc(c3)C(F)(F)F		CYP2D6	55.9	0.0
1528	GXFWOMYQHNODFA-UHFFFAOYSA-N	C1CN(CCN1)C4=NN=C5c2ccccc2Cc3ccccc3N45	Glycine Receptor Antagonists;GABA(A) Receptor Antagonists;“Glycine Receptor Antagonists;GABA(A) Receptor Antagonists”	GABRA1,GLRA1	55.9	0.0
1529	HUWKQQZKKYNSIW-DJUMBFHZSA-N	CN4CC(c1ccc(F)cc1)C2(CCCN(C2)C(=O)C@@HNC(=O)C(C)(C)N)C4=O	Growth hormone secretagogue receptor (ghrelin) agonist	GHSR	64.1	0.0
1530	RRRUXBQSQLKHEL-UHFFFAOYSA-N	COc1ccc(cc1OC2CCCC2)C(=O)Nc3c(Cl)cncc3Cl	Phosphodiesterase IV Inhibitors	PDE4C,ENPP4	52.0	0.0
1531	XDLYKKIQACFMJG-WKILWMFISA-N	COc1ccc(cn1)C4=Cc2c(nc(N)nc2C)N([C@@H]3CCC@HOCCO)C4=O	Mammalian Target of Rapamycin (mTOR;FRAP1) Inhibitors;Phosphatidylinositol 3-Kinase (PI3K) Inhibitors	MTOR,PIK3CA	79.3	0.0
1532	IHJCXVZDYSXXFT-UHFFFAOYSA-N	Nc1cc(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N	Carbonic Anhydrase Type II Inhibitors	CA1,CA3,CA4,CA5A,CA8,CA11,CA5B,CA10	70.9	0.0
1533	KOZFSFOOLUUIGY-SOLYNIJKSA-N	COC(=O)[C@@]1(O)C[C@H]5O[C@]1(C)N8c2ccccc2c7c3CNC(=O)c3c6c4ccccc4N5c6c78	Leucine-Rich Repeat Kinase 2 (LRRK2;Dardarin) Inhibitors;“Leucine-Rich Repeat Kinase 2 (LRRK2;Dardarin) Inhibitors”	CAMK2G,PRKCG,PRKCH,PRKCI,PRKCZ,PRKD3,LRRK2,CAMK2B,FYN	72.4	0.0
1534	RGYQPQARIQKJKH-UHFFFAOYSA-N	CN(C)c1cccc(c1)C3=C2C(=O)N(NC2=CC(=O)N3C)c4ccccc4Cl	NOX1, NOX4 inhibitor	NOX1,NOX4	82.4	0.0
1535	RMAMGGNACJHXHO-UHFFFAOYSA-N	CC(=O)C2=CC(=C(Sc1ccc(F)cc1F)S2)N+=O		USP7	57.7	0.0
1536	VKWDUXSHPJACHQ-DHDCSXOGSA-N	CC(C)(CO)CNS(=O)(=O)c1ccc(cc1)N/C=C3(=O)Nc4ccc2N=CSc2c\34	Tyrosine Kinase Inhibitors;CDK1 Inhibitors;CDK2 Inhibitors	CDK1,CDK2	66.6	0.0
1537	QDBVSOZTVKXUES-UHFFFAOYSA-N	CN(C)CCCNC(=O)c1ccc(cc1)c3cc(O)c2ncccc2c3	KDM4E	KDM4E	53.7	0.0
1538	SJGLLGFHNAVMQI-XMMPIXPASA-N	CC(C)(O)CNC(=O)c1ccc(cn1)[C@@]2(CCCO2)c3ccc(cc3)c4cnc(N)cn4	ALOX5AP gene inhibitor	ALOX5AP	74.0	0.0
1539	YAORIDZYZDUZCM-UHFFFAOYSA-N	C(Oc1ccccc1C2CC2)C3NCCN=3	ADRA1B agonist;ADRA1D agonist	ADRA1D,ADRA1B	69.0	0.0
1540	OUBCNLGXQFSTLU-UHFFFAOYSA-N	[O-][N+](=O)c1cc(ccc1C(=O)C2C(=O)CCCC2=O)C(F)(F)F	4-Hydroxyphenylpyruvate Dioxygenase (4HPPD) Inhibitors	HPD	70.4	0.0
1541	LNPDTQAFDNKSHK-UHFFFAOYSA-N	CC1ON=C(C=1c2ccc(cc2)S(N)(=O)=O)c3ccccc3	Cyclooxygenase-2 Inhibitors;Non-Steroidal Antiinflammatory Drugs	SC5D	72.6	0.0
1542	SJDOMIRMMUGQQK-UHFFFAOYSA-N	COc1ccccc1N4CCN(CCCCN3C(=O)c2ccccc2C3=O)CC4	5-HT1A Receptor Antagonists;ADRA2A antagonist;“5-HT1A Receptor Antagonists;ADRA2A antagonist”	HTR1A,ADRA2A	58.8	0.0
1543	JABSMABHPFQNPH-FXQIFTODSA-N	C[C@H]1CC(N)=N[C@H]2CCC[C@@H]12	Inducible Nitric Oxide Synthase (NOS-2) Inhibitors	NOS2	65.4	0.0
1544	OBWOHJWFRIKFRD-UHFFFAOYSA-N	C=CCN3N=C(c1ccc(OC)c(c1)OC)c2cccc(c23)C(F)(F)F	Aryl hydrocarbon receptor modulator	AHR	71.8	0.0
1545	YBKDMLFWQHJAMJ-UHFFFAOYSA-N	ONC(=O)CCCCCNC(=O)c1ccc(cc1)OCc2ccccc2	Histone Deacetylase (HDAC) Inhibitors	HDAC9,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	61.1	0.0
1546	NZHGWWWHIYHZNX-CSKARUKUSA-N	COc2ccc(/C=C/C(=O)Nc1ccccc1C(O)=O)cc2OC	IL-10 Production Enhancers;IL-2 Production Inhibitors;IL-4 Modulators;Indoleamine 2,3-dioxygenase Activators;Signal Transduction Modulators;TNF-alpha Production Inhibitors;IFN-gamma Production Inhibitors;Urate Transporter 1 (URAT1) Inhibitors	HEXB,IDO1,TRPV2,SLC22A12	65.2	0.0
1547	OTSOOHRUMBRSHZ-UHFFFAOYSA-N	COCC[N+]4=C(C)N(Cc1cnccn1)C3C(=O)c2ccccc2C(=O)C=34	BIRC5 gene inhibitor	BIRC5	14.2	13.7
1548	XRPSUWYWZUQALB-UHFFFAOYSA-N	CCOc1ccc4c(c1)C(=O)N(CC(=O)N(C)c3ccc2N=C(C)Oc2c3)N=C4c5cccc(F)c5	CFTR corrector	CFTR	76.1	0.0
1549	QINRQIZOBCQKAZ-UHFFFAOYSA-N	CCOC(=O)c1cnc(nc1N)SC	CDK Inhibitors	CCND2,CCND3	73.5	0.0
1550	UYFZCWXRMHSLTC-UHFFFAOYSA-N	CCc1ccc(cc1)S(=O)(=O)C4N=NN5C2C=CSC=2C(NCC3=CC=CS3)=NC=45	Urea transporter inhibitor	SLC14A1,SLC14A2	59.5	0.0
1551	DNODJHQYSZVNMH-UHFFFAOYSA-N	Nc2ccc(O)c3C(=O)N(C1CCC(=O)NC1=O)C(=O)c23	CRBN neomorph;E3 ligase inhibitor	CRBN	22.2	8.3
1552	QVQOGNOOAMQKCE-ZTYVOHGWSA-N	COc5ccc(C[C@@H]3NC(=O)CC1(CCCCC1)SSCC@HC(=O)N4CCC[C@H]4C(=O)NC@@HC(=O)NCC(N)=O)cc5	AVPR1A agonist	AVPR1A	65.0	0.0
1553	CPZBLNMUGSZIPR-NVXWUHKLSA-N	O=C1c5cccc4CCCC@Hc45	5-HT3 Antagonists	HTR3A	62.4	0.0
1554	JCVGLWTXHBOEKI-UHFFFAOYSA-N	Oc2cc(CC1CCCCC1)cc(F)c2N3CC(=O)NS3(=O)=O	Protein Tyrosine Phosphatase PTP-1B Inhibitors	PTPN1	59.8	0.0
1555	MJDJFIONJBJENE-UHFFFAOYSA-N	N#Cc1ccc(cc1)c2ccc(cc2)OCCN(O)C=O		MMP11,MMP14,MMP15,MMP16,MMP17,MMP19,MMP23A,MMP20,MMP27,MMP28,MMP21	70.4	0.0
1556	MMPAULQSJLVKHP-UHFFFAOYSA-N	Clc3cccc(C1=NN=NN1Cc2cccnc2)c3Cl	P2X7 Receptor Antagonists	P2RX7	72.4	0.0
1557	YASAKCUCGLMORW-UHFFFAOYSA-N	CN(CCOc2ccc(CC1SC(=O)NC1=O)cc2)c3ccccn3	Insulin Sensitizers;PPARgamma Agonists	PPARA,PPARG	62.6	0.0
1558	YTFBNFMILWHYAP-UHFFFAOYSA-N	COC(=O)N3CC(c1ccc(OC)c(c1)OC2CCCC2)C(C)(C3)C(C)=O	Phosphodiesterase IV Inhibitors	PDE4C	64.1	0.0
1559	YIQPUIGJQJDJOS-UHFFFAOYSA-N	C(c2ccc(CN1CCCNCCNCCCNCC1)cc2)N3CCCNCCNCCCNCC3	Chelating Agents;Chemokine CXCR4 (SDF-1 Receptor) Antagonists;HIV Attachment Inhibitors;CXCR4 antagonist	CXCR4	61.1	0.0
1560	MFTQITSPGQORDA-NEPJUHHUSA-N	CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N2C(=O)C@H[C@H]2C(O)=O	Known FactorXI, Trypsin,Tryptase inhibitor	F11,PRSS1,TPSB2	67.9	0.0
1561	YKPUWZUDDOIDPM-SOFGYWHQSA-N	COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O	Vanilloid receptor agonist	TRPV1	68.1	0.0
1562	RODXRVNMMDRFIK-UHFFFAOYSA-N	COc2cc1C=CC(=O)Oc1cc2O	Inducible Nitric Oxide Synthase (NOS-2) Inhibitors;Nicotinic Receptor Agonists;Acetylcholinesterase Inhibitors;LDL Antioxidants	ACHE,NOS2	74.4	0.0
1563	WFJQCQNBWDAYSK-AWEZNQCLSA-N	C[C@H]1Cc2c(CN1)ncnc2Oc6ccc3c(C=CN3C(=O)NC4C=C(NN=4)C5(C)CC5)c6	VEGFR-2 (FLK-1/KDR) Inhibitors	KDR	56.4	0.0
1564	UMOGNCVNHXWFIX-VIFPVBQESA-N	CC@HCNC(=O)c1ncc(cc1N)S(=O)(=O)c2ccc(cc2)OC(F)(F)F		CFTR	72.6	0.0
1565	QPCDCPDFJACHGM-UHFFFAOYSA-N	OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O	Nitric Oxide Scavengers	PGD	64.3	0.0
1566	KYUFGGNCJRWMDN-GOYXDOSHSA-N	CCC@H C@HC(=O)NC@HCC(O)=O	CASP6 Inhibitor	CASP6	77.2	0.0
1567	ZAIULUYKQLVQFH-UHFFFAOYSA-N	Nc1ccccc1NC(=O)CCCCCC(=O)Nc2ccccc2	HDACs	HDAC1,HDAC3	83.1	0.0
1568	GMLKJSOWCKBKLX-UHFFFAOYSA-N	C1CN(CCN1)c3nc(nc2cnccc23)c5ccc4NN=Cc4c5	Rho Kinase Inhibitors	ROCK1,ROCK2	67.1	0.0
1569	KVHRYLNQDWXAGI-UHFFFAOYSA-N	COC3=CN(N=C(C1=CC=NN1c2ccccc2)C3=O)c4ccc(cc4F)N5C=CC=N5	PDE10A inhibitor	PDE10A	64.9	0.0
1570	NDAUXUAQIAJITI-UHFFFAOYSA-N	CC(C)(C)NCC(O)c1ccc(O)c(CO)c1	beta2-Adrenoceptor Agonists	ADRB2	68.7	0.0
1571	BWDQBBCUWLSASG-MDZDMXLPSA-N	OCCN(CCC1=CNc2ccccc12)Cc3ccc(/C=C/C(=O)NO)cc3	HDAC 1/2/3/6/8/10/11;Antimitotic Drugs;Apoptosis Inducers;Histone Deacetylase (HDAC) Inhibitors	HDAC9,HDAC6,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	-0.4	25.2
1572	LKJPYSCBVHEWIU-UHFFFAOYSA-N	CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F	Androgen Receptor Antagonists	AR,CYP27A1	62.6	0.0
1573	SJCJCASJIVJOFT-KYJUHHDHSA-N	CCc1ccc(cc1OCCCOC)C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)CC3CCN(CC3)C(C)=O)C4CC4)C(C)C	renin (REN) inhibitor	REN	71.8	0.0
1574	SYTBZMRGLBWNTM-UHFFFAOYSA-N	CC(C(O)=O)c2ccc(c1ccccc1)c(F)c2		SC5D	66.0	0.0
1575	JOWMTYWOBJALGB-KYZUINATSA-N	C[C@@H]1CCC@HC(=O)CCC(O)=O	“K(ATP) Channel Blockers;Insulin Secretagogues”;K(ATP) Channel Blockers;Insulin Secretagogues	KCNJ8,KCNJ11,ABCC8,ABCC9	73.0	0.0
1576	KVVODNUBDFULSC-XMMPIXPASA-N	CC1OC(=NC=1COc2ccc(cc2)S(=O)(=O)N4C@HC(O)=O)c5ccc(cc5)C(F)(F)F	PPARalpha Agonists;PPARgamma Agonists	PPARA,PPARG	70.4	0.0
1577	DYKFCLLONBREIL-KVUCHLLUSA-N	CN(C)[C@@H]3C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C2C(=O)c1c(O)ccc(c1C[C@H]2C[C@@H]34)N(C)C	Poly(ADP-ribose)polymerase-1 (PARP-1) Inhibitors;30S Ribosomal Protein Inhibitors;Protein Arginine Deiminase Inhibitors	PARP1,PADI6	59.8	0.0
1578	CVBJUEIAUOTXLV-UHFFFAOYSA-N	CS(=O)(=O)c1ccc(Cl)cc1CN2C=C(Cl)C=C(C(N)=O)C2=N	Orally Active ÃŽÂ±1D Adrenoceptor	ADRA1D	60.5	0.0
1579	RERPSPPBSSELBR-UHFFFAOYSA-N	NS(=O)(=O)N2CCc1ccccc1C2	Carbonic Anhydrase Type II Inhibitors;Carbonic Anhydrase Type IX Inhibitors;Carbonic Anhydrase Type XIV Inhibitors	CA2,CA9,CA14	73.0	0.0
1580	UUKJKGJWLSRNNK-UHFFFAOYSA-N	O=C1OC(=Nc2ccccc12)C3=CC=CO3	Elastase inhibitor	CELA1	74.5	0.0
1581	SOYCMDCMZDHQFP-UHFFFAOYSA-N	Nc1c(CC(O)=O)cccc1C(=O)c2ccccc2	Non-Steroidal Antiinflammatory Drugs	SC5D	63.2	0.0
1582	MRBDMNSDAVCSSF-UHFFFAOYSA-N	Cc1ccc(cc1)N(CC2NCCN=2)c3cccc(O)c3	alpha-Adrenoceptor Antagonists	ADRA1B	69.6	0.0
1583	OXQXJYQSWZFDBB-WJTVCTBASA-N	OC(=O)[C@@H]1CC(F)(F)CN1C[C@H]3CC[C@H]2CNC@@HC(O)=O	iGluR5 (GluK5) Antagonists	GRIK1	65.4	0.0
1584	NSCPCMXKWUFFNL-UHFFFAOYSA-N	CCCCCCCCCC(O)(P(O)(O)=O)P(O)(O)=O		GGPS1	76.1	0.0
1585	QLOCSAUIBGQZLC-UHFFFAOYSA-N	COc4cc3SC(NC(=O)COC(=O)CC(NC(=O)c1ccccc1)c2ccccc2)=Nc3cc4		TAOK2,TAOK3,TAOK1	59.2	0.0
1586	XDHYXZYJYANQCH-UHFFFAOYSA-N	CC(C)Nc3nc(Nc1ccccc1)nc(Nc2ccccc2)n3	KCNH voltage-gated potassium channel-3 inhibitor	KCNH3	54.8	0.0
1587	AUJDLGWTNPBCBU-UHFFFAOYSA-N	CC3Sc2ncnc(Nc1cccc(c1)C(O)=O)c2C=3c4ccccc4	Protein kinase CK2 inhibition	CSNK2A2	70.8	0.0
1588	CVXJAPZTZWLRBP-MUUNZHRXSA-N	COc1ccccc1CN(CC@@HNC(=O)CN4CCC(CC4)N5CCCCC5)C(C)=O	Tachykinin NK1 Antagonists;Growth Hormone Secretagogues	GH1,TACR1	69.2	0.0
1589	IEKOTSCYBBDIJC-UHFFFAOYSA-N	CCCCCN(CCCCC)C(=O)C(CCC(O)=O)NC(=O)c1ccc(Cl)c(Cl)c1	CCK1 (CCKA) Antagonists	CCKAR	65.5	0.0
1590	RKKQUNNKTWJTLY-UHFFFAOYSA-N	CC(=O)N1CCN(CC1)c5ccc(OCC3=Cc2cnc(C#N)nc2N3CCC4CCCCC4)c(F)c5	Cathepsin S Inhibitors	CTSS	48.7	0.0
1591	KTUCUQYEWVGDDQ-ANYOKISRSA-N	CC(C)C@HC(=O)NC1(CCCC1)C(=O)NC(Cc2ccc(cc2)c3cncnc3)C(O)=O	Endothelin-Converting Enzyme (ECE) Inhibitors	ECE1,ECE2	72.2	0.0
1592	IEENMDADGAZPAM-UHFFFAOYSA-N	CCC(C)C6C(=O)N1NCCCC1C(=O)N2NCCCC2C(=O)N(C)C(Cc3ccccc3)C(=O)N4CCCC4C(=O)NC(Cc5ccccc5)C(=O)N6O	Vasopressin (AVP) V1a Antagonists;Vasopressin (AVP) V2 Antagonists	AVPR1A,AVPR2	13.0	8.9
1593	RXGUTQNKCXHALN-BJMVGYQFSA-N	Oc2ccc(CCNC(=O)/C=C/c1ccc(O)cc1)cc2	uncompetitive inhibitor	GAA	67.2	0.0
1594	UMRRDXVUROEIKJ-JCXBGQGISA-N	CCN(CC)CCCCC@HC(=O)NC@@HC(=O)OC	CDX4 gene inhibitor;CBX and CDY Kme inhibitor	CBX4,CBX7,CDYL2	70.8	0.0
1595	BASFYRLYJAZPPL-UONOGXRCSA-N	C2C@@H[C@@H]2c3ccccc3	KDM1A/B	KDM1A	84.2	0.0
1596	MBWXNTAXLNYFJB-NKFFZRIASA-N	CC(C)CCCC@@HCCCC@@HCCC/C(/C)=C/CC2=C(C)C(=O)c1ccccc1C2=O	Cytochrome P450 CYP4F2 Inhibitors;Vitamin K analogs	BGLAP,GGCX,CYP4F2	59.8	0.0
1597	MEZLKOACVSPNER-GFCCVEGCSA-N	C#CCN(C)C@HCc1ccccc1	MAO-B Inhibitors	MAOB	66.9	0.0
1598	DHXKRMSKXLDZGY-UHFFFAOYSA-N	CC(C)C2C(=O)N1N=CC(C#N)=C1NC=2c3ccccc3	KDM5A pan Inhibitor	KDM5A	69.5	0.0
1599	ZHSMSTRJUILSME-XTCLZLMSSA-N	CC1=NC=CN1CC2CCC5=C(/C/2=N/OC(=O)C3=CC=C(Br)S3)c4ccccc4N5C	Cyclooxygenase-1 Inhibitors;Cyclooxygenase-2 Inhibitors;TNF-alpha Production Inhibitors	PTGS1,PTGS2	64.4	0.0
1600	AZYDQCGCBQYFSE-LBPRGKRZSA-N	CC(C)C@Hc2ccc(Cl)cc2	Free Fatty Acid Receptor 2 (FFAR2\| GPR43) Agonists	FFAR2,FFAR3	68.2	0.0
1601	PGKXDIMONUAMFR-AREMUKBSSA-N	CC(=O)NC3(CCN(CCC@Hc2ccc(Cl)c(Cl)c2)CC3)c4ccccc4	Tachykinin NK2 Antagonists	TACR2	76.5	0.0
1602	FWFSAHWQTKFKBC-UHFFFAOYSA-N	CCN2C(=O)C=Cc1cnc(nc12)S(C)=O	CDK Inhibitors	CCND2,CCND3	59.9	0.0
1603	ZGUGJATZUQXKMC-SDLFDTCQSA-N	C=CC[C@@H]4/C=C()/CC@HCC@H[C@H]5OC@@(C(=O)C(=O)N1CCCC[C@H]1C(=O)OC@H C@H C@@HCC4=O)C@HC[C@@H]5OC	“FKBP12 gene modulator;TLR7 Receptor Agonists;TLR8 Receptor Agonists;Calcineurin inhibitor”;FKBP12 gene modulator;TLR7 Receptor Agonists;TLR8 Receptor Agonists;Calcineurin inhibitor	PPP3CA,PPP3CB,PPP3CC,PPP3R1,PPP3R2	70.5	0.0
1604	ASXVEBPEZMSPHB-YJBOKZPZSA-N	CC@HC(=O)CF	Cathepsin B Inhibitors	CTSB	74.3	0.0
1605	SNICXCGAKADSCV-JTQLQIEISA-N	CN1CCC[C@H]1c2cccnc2	Nicotinic alpha7 Partial Agonists	CHRNA3,CHRNB4	77.3	0.0
1606	SXKMCHGAAJTXPZ-UHFFFAOYSA-N	COc5ccc(CC(=O)Nc1ccc(cc1)N2CCN(CC2)C(=O)Nc4c(Cl)cc(CN3CCCC3)cc4Cl)cc5	Diacylglycerol Acyltransferase type 1 (DGAT-1) Inhibitors	DGAT1	58.8	0.0
1607	GXPHKUHSUJUWKP-UHFFFAOYSA-N	Cc4c3OC(C)(COc2ccc(CC1SC(=O)NC1=O)cc2)CCc3c(C)c(O)c4C	Insulin Sensitizers;PPARgamma Agonists;CCL2 Expression Inhibitors;EGR1 Expression Enhancers	PPARG,CCL2	67.3	0.0
1608	SKYYWSWIUKISCX-UHFFFAOYSA-N	OC(=O)CCNCc2ccc1SC(=Cc1c2)c4ccc(c3ccccc3)c(c4)C(F)(F)F	Lysophospholipid edg1 (S1P1) Receptor Agonists;S1PR1 agonist	S1PR1	87.2	0.0
1609	XDHBUMNIQRLHGO-UKTHLTGXSA-N	C/C(=N(=S)N1CCC1)/c2ccccn2	p53 tumor suppressor protein inhibitor	TP53	93.7	0.2
1610	UQHINZSKNAAVOZ-UHFFFAOYSA-N	OCCNc3ncnc4OC(c1ccccc1)=C(c2ccccc2)c34	Antimitotic Drugs;Aurora-A (ARK1) Kinase Inhibitors	AURKA	55.7	0.0
1611	GSFDFZOSYZNZOA-ROMNCUSUSA-N	C=CC[C@@H]1C@HCC[C@@]2(C)[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)C@H C@HCCCC(C)C	INSIG-1 Expression Enhancers;LDL-Receptor Up-Regulators	LDLR	68.6	0.0
1612	XVOOCQSWCCRVDY-UHFFFAOYSA-N	COc4cc(Br)c(NC1=NC(=CS1)C2=C(C)N=C3N=CC=CN23)c(Br)c4	Polycomb Complex Protein BMI-1 Inhibitors	BMI1	15.5	11.3
1613	LIBVXZDYNVKVMR-OAGGEKHMSA-N	O=CN(O)CC(CC1CCCC1)C(=O)N2CC(F)CC2C(=O)Nc3cnccn3	Peptide Deformylase (PDF) Inhibitors	PDF	59.7	0.0
1614	XNWDRALEEPGBHB-UHFFFAOYSA-N	NC(=O)c1cc(nc(c1)N2CCNCC2)c3ccnc(c3)NC4CCCCC4	Protein Kinase D (PKD) Inhibitors	PRKD1,PRKD3,PRKD2	62.4	0.0
1615	DRHKJLXJIQTDTD-OAHLLOKOSA-N	CCOc1ccccc1OCCNC@HCc2ccc(OC)c(c2)S(N)(=O)=O	alpha1-Adrenoceptor Antagonists	ADRA1B,ADRA1A	55.9	0.0
1616	IYZXGLGVLYBKAI-UHFFFAOYSA-N	Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(cc4)S(=O)(=O)O)n3)c(c2)S(=O)(=O)O)c5C(=O)c6ccccc6C(=O)c15)S(=O)(=O)O	“P2Y4 Receptor Ligands;P2Y2 Antagonists”;P2Y4 Receptor Ligands;P2Y2 Antagonists	P2RY2,P2RY4	71.3	0.0
1617	ZLENJXHJTDYRCQ-UHFFFAOYSA-N	COc1ccc(cc1)c2ccc(cc2)C(=O)Nc4ccc3CC(CN(C)C)CCc3c4	MCHR1 antagonist	MCHR1	58.1	0.0
1618	VAZAPHZUAVEOMC-UHFFFAOYSA-N	CC(=O)Nc1ccc(cc1)C(=O)Nc2ccccc2N	HDAC 1/2/3	HDAC1,HDAC2,HDAC3	49.8	0.0
1619	LDCRTTXIJACKKU-ONEGZZNKSA-N	COC(=O)/C=C/C(=O)OC	Nuclear Factor, Erythroid Derived 2, Like 2 (Nrf2) Activators;NF-kappaB (NFKB) Activation Inhibitors;Kelch-like ECH-Associated Protein 1 (Keap1, INrf2) Ligands	NFE2L2,KEAP1	47.7	0.0
1620	AGVNHDNTFYHZNL-QGZVFWFLSA-N	CC@HN(C)S(=O)(=O)c2cccc(C)c2	5-HT7 Antagonists	HTR7	62.9	0.0
1621	RSDOPYMFZBJHRL-UHFFFAOYSA-N	O=C1CCCN1CC#CCN2CCCC2	Muscarinic receptor agonist	CHRM1,CHRM2,CHRM3,CHRM4,CHRM5	52.0	0.0
1622	KKVYOWPPMNSLCP-UHFFFAOYSA-N	S=C(SSC(=S)N1CCOCC1)N2CCOCC2	PDK1 gene inhibitor	PDK1	54.0	0.0
1623	BPZSYCZIITTYBL-YJYMSZOUSA-N	COc2ccc(CC@@HNCC@Hc1ccc(O)c(c1)NC=O)cc2	beta2-Adrenoceptor Agonist	ADRB2	71.2	0.0
1624	AECDBHGVIIRMOI-UHFFFAOYSA-N	Nc1ncnc2c1C(=CN2C4CC(CN3CCC3)C4)c5cccc(c5)OCc6ccccc6	MTH1 inhibitor;IGF1R inhibitor	IGF1R,NUDT1	42.2	1.9
1625	FBSFWRHWHYMIOG-UHFFFAOYSA-N	COC(=O)c1cc(O)c(O)c(O)c1	5-Lipoxygenase Inhibitors;Cyclooxygenase-2 Inhibitors;Antioxidants	ALOX5,PTGS2	63.7	0.0
1626	LLZBQBVJQFUAEA-UHFFFAOYSA-N	COc1ccc(cc1CSC2CCCC2)NC(=N)c3ccccc3		QRFPR	64.8	0.0
1627	MNHDDERDSNZCCK-UHFFFAOYSA-N	CN1CCN4C(C1)C2=CC=CN2Cc3ccccc34	ADRA2A antagonist	ADRA2A	64.3	0.0
1628	GJSLOMWRLALDCT-UHFFFAOYSA-N	CN(C)Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12	Peripheral-type benzodiazepine receptors potentiator	TSPO	65.9	0.0
1629	VZAFGXCWAWRULT-UONOGXRCSA-N	CN1CC@@HNC3C=NN(C)C(=O)C=3Br	KAT2A, KAT2B inhibitor	KAT2A,KAT2B	61.3	0.0
1630	VSOXJMQZOPRPGI-UHFFFAOYSA-N	CC2Sc1ncnc(SCC(O)=O)c1C=2C	Palmitoleoyl-Protein Carboxylesterase NOTUM Inhibitors	NOTUM	68.3	0.0
1631	QWCRAEMEVRGPNT-UHFFFAOYSA-N	O=C2CC1(CCCC1)CC(=O)N2CCCCN3CCN(CC3)c4ncccn4	5-HT1A Receptor Agonists;ADRA1B partial agonist	ADRA1B,HTR1A	66.3	0.0
1632	FBSRBPSSIDGSEB-UHFFFAOYSA-N	CN(C1CC(C)(C)NC(C)(C)C1)c2ccc(nn2)c4cc3C(=O)N(C)C(=O)N(C)c3cc4O	splicing modulator	RNU1-4,SNRPC,RNU1-3,RNU1-2,RNU1-1	68.9	0.0
1633	YFHRCLAKZBDRHN-MRXNPFEDSA-N	CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)C3=CSC(=N3)c4ccc(F)cc4		UGCG	63.9	0.0
1634	AUYYCJSJGJYCDS-GFCCVEGCSA-N	NC@HC(O)=O		THRA	48.7	0.0
1635	VZJHQHUOVIDRCF-UHFFFAOYSA-N	CC3(C)CCCC1(C)C(CO)C2CCC1C23	UGT2B7 gene inhibitor	UGT2B7	65.9	0.0
1636	IXJCHVMUTFCRBH-SDUHDBOFSA-N	CCCc1c(O)c(ccc1OCCCC/C=C=C[C@H](Sc3ccc2C(=O)C=C(Oc2c3)C(O)=O)C@Hc4cc(ccc4)C(F)(F)F)C(C)=O	“Leukotriene Antagonists;Leukotriene CysLT1 (LTD4) Antagonists”;Leukotriene Antagonists;Leukotriene CysLT1 (LTD4) Antagonists	CYSLTR1	65.2	0.0
1637	IENZQIKPVFGBNW-UHFFFAOYSA-N	COc2cc1nc(nc(N)c1cc2OC)N3CCN(CC3)C(=O)C4=CC=CO4	CDK1 Inhibitors;Apoptosis Inducers;ADRA1B antagonist	ADRA1B,CDK1	64.3	0.0
1638	CZCUSHJQJWKYTD-UHFFFAOYSA-N	Cc1nccc(n1)C3=CN(Cc2ccccc2)c4cnccc34	Dyrk1 inhibitor	DYRK1B	59.9	0.0
1639	WCJRDLYNOVMUTE-UHFFFAOYSA-N	COCCN4C=C(C(=O)N1CCC(CC1)c2cc(CN)ccc2F)c3c(ccc(F)c34)OC(F)(F)F	Known Tryptase inhibitor	TPSB2	45.8	0.0
1640	AAKJLRGGTJKAMG-UHFFFAOYSA-N	C#Cc1cccc(c1)Nc2ncnc3cc(OCCOC)c(cc23)OCCOC	Inhibitors of Signal Transduction Pathways;EGFR (HER1 or erbB1) Inhibitors	EGFR	65.6	0.0
1641	QLMMOGWZCFQAPU-UHFFFAOYSA-N	C#CCN(C)CC2=Cc1ccccc1Oc3ccccc23	Apoptosis Inhibitors;Glyceraldehyde 3-phosphate Dehydrogenase (GAPDH) Inhibitors	GAPDH	63.2	0.0
1642	NAXBGVSFGBQHDO-UHFFFAOYSA-N	CN(C)C(=O)C4=Cc3cnc(Nc1ccc(cn1)N2CCN(CCO)CC2)nc3N4C5CCCC5	CDK4 Inhibitors	CDK4	60.7	0.0
1643	LCYAYKSMOVLVRL-UHFFFAOYSA-N	CCCCS(=O)C3Sc2nc(cc(c1ccccc1)c2C=3N)C4=CC=CS4	Prostaglandin-degrading enzyme 15-PGDH inhibitor;inhibitor of the prostaglandin-degrading enzyme 15-PGDH	HPGD	57.4	0.0
1644	OODPPJDFRMJIDK-UHFFFAOYSA-N	Nc1nccc(n1)Oc3ccc2c(cccc2c3)C(=O)Nc4ccc(F)c(c4)C(F)(F)F	VEGFR-2 (FLK-1/KDR) Inhibitors	KDR	46.3	0.0
1645	SDMBRCRVFFHJKR-UHFFFAOYSA-N	CC(C)(CCCCOCCCCC(C)(C)C(O)=O)C(O)=O	“HDL-Cholesterol Increasing Agents;PPAR Agonists”;HDL-Cholesterol Increasing Agents;PPAR Agonists	PPARA,PPARG	58.1	0.0
1646	AJKSBVCOTKODMF-UHFFFAOYSA-N	O=C2CC(=O)N(C1CCCC1)C(=O)N2CCc3cccc(Cl)c3	CACNA1D calcium channel subunit inhibitor	CACNA1D	59.3	0.0
1647	KRWMERLEINMZFT-UHFFFAOYSA-N	Nc3nc(OCc1ccccc1)c2N=CNc2n3	O6-Alkylguanine-DNA Alkyltransferase (MGMT) Inhibitors	MGMT	58.0	0.0
1648	WYWIFABBXFUGLM-UHFFFAOYSA-N	Cc1cc(c(O)c(C)c1CC2NCCN=2)C(C)(C)C	alpha1A-Adrenoceptor Agonists;alpha2A(2D)-Adrenoceptor Agonists	ADRA1B,ADRA1A,ADRA2A,HTR1E	65.7	0.0
1649	GOTMKOSCLKVOGG-OAHLLOKOSA-N	CN2CCc1cc(Cl)c(O)cc1C@Hc3ccccc3	Dopamine D1 Antagonists;Dopamine D5 Antagonists;DRD1 antagonist;DRD5 antagonist	DRD1,DRD5	53.2	0.0
1650	JUUFBMODXQKSTD-UHFFFAOYSA-N	CCOC(=O)Nc2ccc(NCc1ccc(F)cc1)nc2N	Voltage-Gated K(V) 7 (KCNQ) Channel Activators	KCNQ2,KCNQ3,KCNQ4	55.9	0.0
1651	XNHZXMPLVSJQFK-UHFFFAOYSA-O	Cc1ccc(cc1)c3cc2C=C(CCCc2cc3)C(=O)Nc5ccc(CN+(C)C4CCOCC4)cc5	Chemokine CXCR3 Antagonists;HIV Attachment Inhibitors;Chemokine CCR5 Antagonists	CCR5,CXCR3,CCR2	55.6	0.0
1652	JOAHPSVPXZTVEP-YXJHDRRASA-N	CCN(CC)C(=O)N[C@H]4C[C@H]1C@@HN(C)C4	5-HT2A Antagonists;5-HT2B Antagonists;Prolactin Secretion Inhibitors	DRD2,HTR2A,HTR2B,PRL	72.1	0.0
1653	YEMXHRPEHMDPDD-JXFKEZNVSA-N	CC@HC(=O)C4=Nc3ccccc3O4	highly selective inhibitor of cathepsin S;Cathepsin S Inhibitors	CTSS	72.9	0.0
1654	CPRAGQJXBLMUEL-UHFFFAOYSA-N	CC(Nc1ccccc1)C2=CC(C)=CN3C(=O)C=C(N=C23)N4CCOCC4	PI3Kbeta inhibitor	PIK3CB	81.4	0.0
1655	QJBRZZUZDREZIP-UHFFFAOYSA-N	CC(=O)NC(CSC24CCC1(O)CC(C)=CC(=O)C1(O)C2(O)C(=O)c3cccc(O)c3C4=O)C(O)=O	Endothelin Receptor Antagonists	EDNRA	51.2	0.0
1656	JXZZEXZZKAWDSP-UHFFFAOYSA-N	O=C(NC3CCN(CCC1=CNc2ccccc12)CC3)c4ccccc4	alpha1-Adrenoceptor Antagonists	ADRA1B,HTR1E,HTR1F	67.2	0.0
1657	FQWDVNSBYDXPIO-CQSZACIVSA-N	COc1ccccc1C(=O)Nc2cc4c(cc2N3CCNC[C@H]3C)N(C)C(=O)N4C	BRPF1 inhibitor;BRPF1 inhibitors	BRPF1	54.3	0.0
1658	SDGJBAUIGHSMRI-UHFFFAOYSA-N	CCC(=O)Nc1cccc(c1)Oc4nc(Nc2ccc(cc2OC)N3CCN(C)CC3)ncc4Cl	inhibitor of NUAK1 and NUAK2	NUAK1,NUAK2	69.8	0.0
1659	YGCWTLJXPQFPEQ-UHFFFAOYSA-N	CN(C)CC2Cc1ccccc1C=2c3cccnc3	mu-Opioid Receptor Ligands;5-HT Reuptake Inhibitors;Norepinephrine Reuptake Inhibitors	OPRM1,SLC6A2,SLC6A4	64.4	0.0
1660	JBMKAUGHUNFTOL-UHFFFAOYSA-N	NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O	SLC12A3 inhibitor;CA1 inhibitor;CA2 inhibitor;CA4 inhibitor	CA1,CA2,CA3,CA4,CA5A,CA8,CA11,SLC12A3,CA5B,CA10	61.4	0.0
1661	SCULJPGYOQQXTK-OLRINKBESA-N	CC(=O)O[C@@H]5C@H[C@@]4(C)CC[C@H]3C@@H[C@]46O[C@H]56	Cinobufagin, SMUT;Na+/K+-ATPase Inhibitors;Chloride Channel Activators	ATAD5	47.0	0.8
1662	FDWQSLRDIBRKEI-UHFFFAOYSA-N	CC(C)(C)C3=CN=C(CSC2=CN=C(NC(=O)Cc1ccc(CNC(CO)CO)cc1)S2)O3	CDK2/Cyclin E Inhibitors;CDK1 Inhibitors;CDK4 Inhibitors	CCNE1,CDK1,CDK2,CDK4,CCNE2	32.7	3.1
1663	JTVWJXUGGJTGDA-IBGZPJMESA-N	Cc1cccc(Cl)c1C(=O)NC@@HC(O)=O	Integrin alpha4beta7 (LPAM-1) Antagonists;Cell Adhesion Inhibitors;Integrin alpha4beta1 (VLA-4) Antagonists	ITGA4	74.3	0.0
1664	HVQAJTFOCKOKIN-UHFFFAOYSA-N	OC2C(=O)c1ccccc1OC=2c3ccccc3	Drugs Acting on Beta-Amyloid;DNA binder;“Drugs Acting on Beta-Amyloid;DNA binder”	CYP1A1,HSD17B7,HSD17B10,HSD17B2,HSD17B8,HSD17B6,HSD17B12,HSD17B11,HSD17B14,HSD17B13	42.7	0.0
1665	ACLUEOBQFRYTQS-UHFFFAOYSA-N	CC(C)(C)C3CCC2C(C(O)=O)=C(NC(=O)C1=CC=CO1)SC=2C3	Calcium activated chloride channel 1 inhibitor	ANO1	64.4	0.0
1666	SNKZJIOFVMKAOJ-UHFFFAOYSA-N	NCCCS(O)(=O)=O	beta-Amyloid (Abeta) Aggregation Inhibitors;Antiamyloidogenic Agents	APP	64.6	0.0
1667	SYKLNLIUTCAYCR-UHFFFAOYSA-N	NS(=O)(=O)NCc1ccccc1	Carbonic anhydrase inhibitor	CA1,CA2	73.7	0.0
1668	DCGOBPRQIYFVOD-UHFFFAOYSA-N	COc3cc2c(NC1CCN(CCCCCN)CC1)nc(NCCCN(C)C)nc2cc3OCCCCCN	Histone-Lysine N-Methyltransferase EHMT2 (H3-K9-HMTase 3;G9a) Inhibitors	EHMT2,EHMT1	70.7	0.0
1669	ZLUOAFAJSUPHOG-UHFFFAOYSA-N	CS(=O)(=O)c1ccccc1c4ccc(NC(=O)C2=CC(=NN2c3cccc(CN)c3)C(F)(F)F)c(F)c4	Coagulation Factor Xa Inhibitors;Inhibitors of Blood Coagulation Pathways	F10	75.5	0.0
1670	TXQKSMSLZVKQBI-UHFFFAOYSA-N	OC(=O)C3CCCN(CCC=C(c1ccccc1)c2ccccc2)C3	GAT-1 Inhibitors	SLC6A1,SLC6A12	73.9	0.0
1671	DRCMAZOSEIMCHM-UHFFFAOYSA-N	Oc2cc1CCCN(Cc1cc2O)C(=S)NCCc3ccc(Cl)cc3	TRPV1 (Vanilloid VR1 Receptor) Antagonists	TRPV1	73.4	0.0
1672	BLVQHYHDYFTPDV-VCABWLAWSA-N	Nc1cc(F)ccc1NC(=O)/C=C/C3C=NN(C/C=C/c2ccccc2)C=3	HDAC3;HDAC3 active-site competitive inhibitor	HDAC3	66.9	0.0
1673	SDAPIJKUFXEZSO-UHFFFAOYSA-N	Oc1ccc(cc1)C3=CN=C4C=CC(NC2CCCCC2)=NN34	Interleukin-1 Receptor-Associated Kinase (IRAK) Inhibitors	IRAK1,IRAK2	71.2	0.0
1674	XDJCLCLBSGGNKS-UHFFFAOYSA-N	C(CN1CCCCC1)Oc2cccc(c2)C3=NNc4ccc(cc34)C5NN=CN=5	SAPK1 (JNK) Inhibitors;Inhibitors of Signal Transduction Pathways	MAPK9	52.4	0.0
1675	ORYHYYPNXPCWQU-OAGGEKHMSA-N	O=CN(O)CC@@HC(=O)N2CC@HC[C@H]2C(=O)Nc3cccnn3	Peptide Deformylase (PDF) Inhibitors	PDF	52.5	0.0
1676	LDTAHRLHGHFHKP-UHFFFAOYSA-N	COc1cc2c(cc1OC)N=CN2C4=CC(OCc3ccccc3S(C)(=O)=O)=C(C#N)S4	TBK1 gene inhibitor;IKBKE (IKK-epsilon;IKK-i) Inhibitors	IKBKE,TBK1	55.4	0.0
1677	QDERNBXNXJCIQK-UHFFFAOYSA-N	CCN(C(C)C)c1nc(N)c(nc1Cl)C(=O)NC(N)=N	Na+/H+ Exchanger (NHE) Inhibitors	SLC9A1,SLC9A5,SLC9A3,SLC9A2	62.8	0.0
1678	GXAQELJVODWLDD-UHFFFAOYSA-N	CN(C)CC2CCc1cc(ccc1C2)NC(=O)c3ccc(cc3)c4ccc(F)cc4	Melanin-Concentrating Hormone MCH-R1 (SLC-1) Receptor Antagonists	MCHR1,MCHR2	59.4	0.0
1679	UVTNFZQICZKOEM-UHFFFAOYSA-N	CC(C)N(CCC(C(N)=O)(c1ccccc1)c2ccccn2)C(C)C	Antiarrhythmic agent;Sodium Channel Blocker	CHRM1,CHRM2,CHRM3,KCND2,KCND3,SCN5A	65.1	0.0
1680	MRBBFOWSPXHYQT-FCXRPNKRSA-N	COc3cc(/C=C/C2=CC(=Cccc(O)c(c1)OC)=NO2)ccc3O	beta-Amyloid (Abeta) Aggregation Inhibitors;Cyclooxygenase-1 Inhibitors;Cyclooxygenase-2 Inhibitors;Free Radical Scavengers	APP,PTGS1,PTGS2	45.2	1.5
1681	MIDUFIRTIFUTQA-UHFFFAOYSA-N	O=C2C=C(CN1CCOCC1)OC=C2OCCCCCSc3ccnc4cc(ccc34)C(F)(F)F	Angiogenesis Inhibitors;Rac1 GTPase Inhibitors	RAC1	55.3	0.0
1682	AGSPXMVUFBBBMO-UHFFFAOYSA-N	NCCC#N	LOX inhibitor	LOX,LOXL2	73.5	0.0
1683	DBEPLOCGEIEOCV-WSBQPABSSA-N	CC(C)(C)NC(=O)[C@H]3CC[C@H]4[C@@H]2CC[C@H]1NC(=O)C=C[C@]1(C)[C@H]2CC[C@]34C	Steroid 5alpha-Reductase Inhibitors	SRD5A1,SRD5A2	73.9	0.0
1684	HZMAFSFOEIRHAL-UHFFFAOYSA-N	CCC(CC)NC1C(=O)C(=O)C=1Nc2ccc(Cl)c(c2O)S(=O)(=O)N(C)OC	Chemokine CXCR2 (IL-8 beta Receptor) Antagonists	CXCR2	74.1	0.0
1685	XJLATMLVMSFZBN-VYDXJSESSA-N	CCCCCC@HC(=O)NC@@HC(=O)N1CCC[C@H]1CO	Mitochondrial Translation Inhibitors;Peptide Deformylase (PDF) Inhibitors;Membrane Alanine Aminopeptidase (Aminopeptidase N) Inhibitors	ANPEP,PDF	69.0	0.0
1686	ODPGGGTTYSGTGO-UHFFFAOYSA-N	CCN4CCN(Cc1ccc(cc1C(F)(F)F)NC(=O)Nc2ccc(cc2)Oc3cc(NC)ncn3)CC4	Flt3 (FLK2/STK1) Inhibitors;Inhibitors of Signal Transduction Pathways	MAPK14,FLT3,KIT,PDGFRB,MAPK8,MAPK10	21.9	5.3
1687	USGGSIVMQBZIHX-UHFFFAOYSA-N	NS(=O)(=O)c1ccc(cc1)NS(=O)(=O)c2ccc(F)cc2	Carbonic anhydrase inhibitor	CA1,CA2	61.8	0.0
1688	JZRMBDHPALEPDM-UHFFFAOYSA-N	O=C(Nc2cc(Cl)cc3c1ccncc1Nc23)c4cccnc4	Apoptosis Inducers;IKK-2 (IKK-beta) Inhibitors	CHUK,IKBKG	62.6	0.0
1689	OWFNCOMYPJMMPG-CIKNZCACSA-N	CC(C)=CC(=O)O[C@H]2C@@H C@@HOC@@H[C@@H]2OC(C)=O	SLC43A1 gene inhibitor	SLC43A1	61.6	0.0
1690	NOOBQTYVTDBXTL-UHFFFAOYSA-N	NS(=O)(=O)C2=Nc1ccc(O)cc1S2	Carbonic anhydrase type I inhibitor;carbonic anhydrase type II inhibitor;“Carbonic anhydrase type I inhibitor;carbonic anhydrase type II inhibitor”	CA1,CA4,CA5A,CA5B,CA3,CA8,CA11,CA10	61.7	0.0
1691	SCQRJDHPTBHJPH-YFHOEESVSA-N	O=C1NC(=S)S/C/1=C2/CCOc3ccc(F)cc/23	Phosphatidylinositol 3-Kinase delta (PI3Kdelta) Inhibitors	PIK3CD	70.5	0.0
1692	OZBSSKGBKHOLGA-UHFFFAOYSA-N	CC(=O)NC1=NC(C)=C(S1)S(=O)(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F	Retinoid RORalpha Inverse Agonists;Retinoid RORgamma Inverse Agonists	RORA	73.5	0.0
1693	PHESISZXAITBIM-MRXNPFEDSA-N	O=C(Nc1cc(c(Cl)cn1)c3cccc(NCC2CCOCC2)n3)[C@@H]4CCCNC4	CDK9 inhibitor	CDK9	38.8	0.9
1694	VZGHGFHSYRBRMS-UHFFFAOYSA-N	COc1cc(ccc1OCCCCCOc2ccc(cc2)C(=N)NC(=O)c3ccccc3)C(=O)N(C(C)C)C(C)C	“Leukotriene Antagonists;Leukotriene BLT (LTB4) Antagonists;Non-Steroidal Antiinflammatory Drugs”;Leukotriene Antagonists;Leukotriene BLT (LTB4) Antagonists;Non-Steroidal Antiinflammatory Drugs	LTB4R	78.6	0.0
1695	LRFKWQGGENFBFO-IBGZPJMESA-N	CCCCCCCCc1ccc(CCC@(CO)COP(O)(O)=O)cc1	S1PR3 agonist	S1PR3	53.9	0.0
1696	CFSOJZTUTOQNIA-UHFFFAOYSA-N	CCOC(=O)C1N=CN3C=1CN(C)C(=O)c2cc(ccc23)N=[N+]=[N-]	GABA(A) BZ Site Receptor Inverse Agonists	GABRA1,GABRA2,GABRA3,GABRA5,GABRA6,GABRB2,GABRB3,GABRG2	70.4	0.0
1697	VYUMPVZHBZSNFA-SFGWMHHMSA-N	CS(=O)(=O)NC@HC(=O)N2CC@@HOCc5ccc(Cl)cc5	trypsin inhibitor;Matriptase (ST14) inhibitor;Plasma Kallikrein (KLKB1) inhibitor;Prostasin (PRSS8) Inhibitor	PRSS8,ST14	74.0	0.0
1698	AKMNUCBQGHFICM-UHFFFAOYSA-N	CC2=Nc1ccc(cc1O2)NC(=O)Nc3ccnc4cccnc34	HCRTR1 antagonist;Orexin OX-1 Antagonists	HCRTR1	66.0	0.0
1699	ULUARQDPFVJPMB-UHFFFAOYSA-N	COc3ccc(CN1C=C(C=N1)C(=O)NCc2c(C)cc(N)nc2C)cc3	Plasma Kallikrein (KLKB1) Inhibitor	KLKB1	69.9	0.0
1700	PSTBXECIKAJFMC-UHFFFAOYSA-N	O=C(c1ccc(cc1)c2ccncc2)N3CCN(CC3)S(=O)(=O)c5ccc4cc(Cl)ccc4c5	Inhibitors of Blood Coagulation Pathways;Coagulation Factor Xa Inhibitors	F10	63.8	0.0
1701	HCAQGQIHBFVVIX-LYXAAFRTSA-N	C/C(=N(N)=N)/c1ccc(cc1)NC(=O)Nc2ccc(cc2)/C(/C)=N/NC(N)=N	Ribonuclease P Inhibitors;Checkpoint Kinase 2 (Chk2) Inhibitors	CHEK2	20.3	8.6
1702	UXRKUKRXVWJFER-UHFFFAOYSA-N	CC2Nc1ccccc1C=2CCNC(=O)c3ccccc3F	ARP2/3 Complex inhibitor	ACTR3,ACTR2	68.4	0.0
1703	QXKHYNVANLEOEG-UHFFFAOYSA-N	COc2c1OC(=O)C=Cc1cc3C=COc23	DNA-Damaging Drugs;Cytochrome P450 CYP1A2 Inhibitors	CYP1A2	60.8	0.0
1704	BGVCEGVSQDOGSB-UHFFFAOYSA-N	COc2ccc1SCCN(C)Cc1c2	Ryanodine receptor modulator;RyR1/FKBP12 Complex Stabilzer;Drugs Acting on Ryanodine Receptor (RyR) Channels	RYR1,RYR2	65.8	0.0
1705	RJZJEPYCJHLWQR-TUKIKUTGSA-N	CO[C@@H]1C(=NN2CCC@H[C@@H]12)c3ccc(C#N)c(Cl)c3C	Androgen receptor modulator	AR	58.8	0.0
1706	RVOUDNBEIXGHJY-UHFFFAOYSA-N	O=C1NCCc2c(cccc12)OCCCCN3CCCCC3	NAD+ ADP-Ribosyltransferase (poly(ADP-ribose)polymerase;PARP) Inhibitors;Influenza A virus RNA Promoter Binder	PARP1	69.2	0.0
1707	WOFGKOQKJKFJLB-UHFFFAOYSA-N	COCCCc1cc(ccn1)C2=CNc3cc(ccc23)C(=O)c4ccc(Cl)c(c4)S(N)(=O)=O	MMP-13 (Collagenase 3) Inhibitors;MMP-2 (Gelatinase A) Inhibitors	MMP2,MMP13	22.3	10.4
1708	ZBBHBTPTTSWHBA-UHFFFAOYSA-N	COC(=O)C2=C(C)NC(C)=C(C(=O)OCCN(C)Cc1ccccc1)C2c3cccc(c3)N+=O	Calcium Channel Blockers	CACNA1C,CACNA1D,CACNA2D1,CACNB2	57.6	0.0
1709	NHFIAAAMCYVRIW-UHFFFAOYSA-N	COc1ccc(c(c1)OC)C2CC(=NCCS2)C3C(=O)OC(C)=CC=3O	P-Selectin Inhibitors	SELP	47.5	0.3
1710	HPTXLHAHLXOAKV-INIZCTEOSA-N	OC(=O)C@HN4C(=O)c3ccccc3C4=O	DNMT direct inhibitor	DNMT1	71.8	0.0
1711	ZGBAJMQHJDFTQJ-DEOSSOPVSA-N	Cc1ccc(cc1Nc2nccc(n2)c3cncnc3)NC(=O)c5ccc(CN4CCC@@HN(C)C)c(c5)C(F)(F)F	Dual BCR-ABL/LYN inhibitor	ABL1,LYN	52.2	0.0
1712	RJVLFQBBRSMWHX-DHUJRADRSA-N	CN(C@@HC(=O)N4CCN(CC4)c5ccccc5)S(=O)(=O)c7cccc6cnccc67	P2X7 Receptor Antagonists;Calmodulin-Dependent Protein Kinase II (CaMK-II) Inhibitors;Calmodulin Antagonists;“P2X7 Receptor Antagonists;Calmodulin-Dependent Protein Kinase II (CaMK-II) Inhibitors;Calmodulin Antagonists”	CALM1,P2RX7,CAMK2A	54.6	0.0
1713	PDGUQPADGLCLCV-UHFFFAOYSA-N	CC3=NN=C(Sc2nc1cc(Cl)c(Cl)cc1nc2C(F)(F)F)S3	GLP-1 Receptor Agonists;Insulin Secretagogues	GLP1R	57.4	0.0
1714	GAKKPKBEHVIOLH-UHFFFAOYSA-N	CNC1=NC(C)=C(S1)c4ccnc(Nc2ccc(cc2)N3CCNCC3)n4	CDK Inhibitor;Pan Kinase Inhibitor	CDK2,CCNE2	19.9	9.8
1715	BDSYKGHYMJNPAB-LICBFIPMSA-N	CCC(=O)O[C@]4(C(=O)CCl)C@@HC[C@H]3[C@@H]2CC@HC1=CC(=O)C=C[C@]1(C)[C@@]2(F)C@@HC[C@@]34C	Antiinflammatory Drugs	NR3C1	69.9	0.0
1716	WXCXUHSOUPDCQV-UHFFFAOYSA-N	CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C2(C)C)c3ccc(C#N)c(c3)C(F)(F)F	Androgen Receptor Antagonists	AR	58.1	0.0
1717	YJGVMLPVUAXIQN-XVVDYKMHSA-N	COc1cc(cc(OC)c1OC)[C@@H]4c3cc2OCOc2cc3C@H[C@H]5COC(=O)[C@H]45		TUBA4A,TUBB2A,TUBA1A,TUBA1B,TUBB3,TUBB4A,TUBB4B,TUBB1,TUBB6,TUBA1C,TUBA3E,TUBA3D,TUBB,TUBB8,TUBB2B,TUBA3C,TUBG1,TUBG2,TUBD1,TUBA8	17.5	11.9
1718	IBLNKMRFIPWSOY-FNORWQNLSA-N	CC(C)(C)C(O)/C=C/c2ccc1OCOc1c2	GABA Reuptake Inhibitors;GABA Aminotransferase Inhibitors	ABAT	59.4	0.0
1719	BMZWFSGTPJUKJR-UHFFFAOYSA-N	CCCN(CCC)C3Cc2c1C(=CNc1ccc2OC)C3	HTR1A agonist	HTR1A	62.5	0.0
1720	IFWMVQUGSGWCRP-UHFFFAOYSA-N	COc2c(OC)c(OC(C)=O)c1cc(Cl)ccc1c2OC(C)=O	Lipoxygenase Inhibitors	ALOX5	52.6	0.0
1721	CEDLXWRFEZCVEU-INIZCTEOSA-N	CC(C)CC@HCOc1cncc(c1)c3ccc2NN=C(C)c2c3	CDC-like kinase-2 inhibitors	CLK2	49.1	0.0
1722	XEZGQZRJNWWNJR-UHFFFAOYSA-N	COc1cc(N)c(Cl)cc1C(=O)OCCN2CCCC2	HTR4 agonist	HTR4	70.2	0.0
1723	OTTJIRVZJJGFTK-SFHVURJKSA-N	CCN(C(=O)CO)[C@H]1CN(N=C1c2ccc(Cl)c(Cl)c2)/C(/Nc3cccc(c3)OC(F)F)=N#N	SMYD2 inhibitor	SMYD2	73.2	0.0
1724	HKVAMNSJSFKALM-GKUWKFKPSA-N	CO[C@H]3C[C@@H]1CCC@@H C@@(O1)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC@@H C@HC[C@@H]4CCC@@H C@@HOC	Inhibitors of Signal Transduction Pathways;Mammalian Target of Rapamycin (mTOR;FRAP1) Inhibitors;Rotamase (FKBP12) Inhibitors;Angiogenesis Inhibitors;mTOR inhibitor	FKBP1A,MTOR	79.1	0.0
1725	KASDHRXLYQOAKZ-XDSKOBMDSA-N	CC[C@@H]3/C=C()/CC@HCC@H[C@H]4OC@@(C(=O)C(=O)N1CCCC[C@H]1C(=O)OC@H C@H C@@HCC3=O)C@HC[C@@H]4OC	Calcineurin inhibitor;Rotamase (FKBP12) Inhibitors;“Calcineurin inhibitor;Rotamase (FKBP12) Inhibitors”	FKBP1A,PPP3CB,PPP3CC,PPP3R1,PPP3R2,PPP3CA	65.7	0.0
1726	JRURYQJSLYLRLN-BJMVGYQFSA-N	CCN(CC)C(=O)/C(/C#N)=C/c1cc(O)c(O)c(c1)N+=O	COMT Inhibitors	COMT	69.1	0.0
1727	LPPRLWFUMJHAKF-UHFFFAOYSA-N	COC(=O)C2=Cc1c(cccc1N2)N5CCN(CCCCN4C(=O)c3ccccc3S4(=O)=O)CC5	ADRA1B gene modulator;5-HT1A Receptor Antagonists	ADRA1B,HTR1A	51.9	0.0
1728	COFVZFLCAOUMJT-OAQYLSRUSA-N	COc2cc1CCN(Cc1cc2OC)C(=O)C@@HC(C)(C)C	HCRTR2 antagonist;Orexin OX-2 Antagonists	HCRTR2	55.4	0.0
1729	PSKQVPLMVPZZPQ-UHFFFAOYSA-N	Cc1ccc(cc1)N3C(Cc2ccccc2)=NN=C3SCC(=O)Nc4ccccc4Cl	N-Type Calcium Channel (Ca(v) 2.2) Blockers	CACNA1B	65.1	0.0
1730	KKYOZZAUCIMAQW-IBGZPJMESA-N	CC2(C)CNc1c(cccc1C2)S(=O)(=O)NC@@HC(=O)N3CCC(CCO)CC3	Inhibitors of Blood Coagulation Pathways;Thrombin Inhibitors	F2	63.8	0.0
1731	OMTNUGOQXBZIDL-UHFFFAOYSA-N	OC(=O)c2ccc1cc(ccc1c2)NCC3=NC(=CS3)c4ccccc4Cl	G Protein-Coupled Receptor GPR120 Agonists	FFAR4	70.5	0.0
1732	HRAQDVZJYIAWOV-UHFFFAOYSA-N	CC2=Nc1ccc(cc1N(CCNC(=O)CO)C2=O)NCc3cccc(c3)C(F)(F)F	Stearoyl-CoA Desaturase (delta-9 Desaturase;SCD;SCD1) Inhibitors	SCD	68.4	0.0
1733	RVGLGHVJXCETIO-UHFFFAOYSA-N	N#Cc1cc(NC(=O)C(O)=O)c(Cl)c(c1)NC(=O)C(O)=O		ARRB2,GPR35	58.6	0.0
1734	RDSAUPRYZCQORM-BJTUFNSYSA-N	COc5ccc(CC@HCN2C[C@@H]1CCCC[C@@H]1C@@HC(=O)N3CCN(CC3)c4ccc(F)c(F)c4)cn5	Somatostatin srif1C (sst3) Antagonists	SSTR3	73.7	0.0
1735	DZOJBGLFWINFBF-UMSFTDKQSA-N	CC(=O)N(C)C4(CCN(CCC[C@@]1(CCCN(C1)C(=O)c2ccccc2)c3cc(Cl)c(Cl)cc3)CC4)c5ccccc5	Tachykinin NK3 Antagonists	TACR3	74.7	0.0
1736	ZCUKWEROAITMTR-UHFFFAOYSA-N	CC(C)Oc1ccc(cc1)C3N=C(COc2ccc(OCC(O)=O)c(C)c2)SC=3c4ccc(cc4)C(F)(F)F		PPARD	61.8	0.0
1737	NNKGSGUFNSCAOR-UHFFFAOYSA-N	Cc1ccc(cc1C3=Cc2cnc(C)cc2N(C)C3=O)NC4=NOC(=N4)c5ccccn5	KIT (C-KIT) Inhibitors	KIT	60.7	0.0
1738	LZGUCCWQDOHAIL-UHFFFAOYSA-N	N#CC4=C(NC(=O)C2=NN1C(=CC(=NC1=C2Cl)C3=CC=CS3)C(F)(F)F)SC5CCCCC4=5	Nav1.8 (SNS/PN3) Sodium Channel Blockers	SCN10A	58.1	0.0
1739	RPQZTTQVRYEKCR-WCTZXXKLSA-N	OC[C@H]1OC@HN2C=CC=NC2=O	DNA Methyltransferase (DNMT) Inhibitors;Cytidine Deaminase (CDA) Inhibitors	CDA,DNMT1,DNMT3A	56.7	0.0
1740	RGFKZORXYSZRTQ-UHFFFAOYSA-N	Cc2nc(NC(N)=N)nc3ccc1ccccc1c23		NPY1R,NPFFR1	34.0	2.2
1741	OUZWUKMCLIBBOG-UHFFFAOYSA-N	CCOc2ccc1N=C(Sc1c2)S(N)(=O)=O	CA1 inhibitor;CA2 inhibitor;CA4 inhibitor;CA7 inhibitor	CA1,CA3,CA4,CA5A,CA7,CA8,CA11,CA5B,CA10	61.1	0.0
1742	OOWCDRLEANCOSL-UHFFFAOYSA-N	CC(C)(C)c1ccc(cc1)S(=O)(=O)N3C=Cc2cc(C#N)ccc23	CCR9 antagonist	CCR9	64.0	0.0
1743	ZZXIRFDFHJBYCS-UHFFFAOYSA-N	CC2(C)CCN1C=NC=C1C2c3ccc(C#N)cc3	Cytochrome P450 11B2 (Aldosterone Synthase) Inhibitors;Cytochrome P450 CYP11B1 (Steroid 11-beta Hydroxylase) Inhibitors	CYP11B1,CYP11B2	62.0	0.0
1744	NIDVDYQCGWISJZ-UHFFFAOYSA-N	Cn1c(=O)n(C)c2ncn(CCN3CCN(CC3)c4ccccc4Cl)c2c1=O	Potassium Channel Activators;Phosphodiesterase Inhibitors;Guanylate Cyclase Activators	HTR2A,HTR2B,HTR2C	47.2	0.0
1745	TYLTZPAGUBOPCU-UHFFFAOYSA-N	Cc1ccccc1N3C(=O)c2c(cccc2C)N=C3CN6N=C(c4ccc(O)c(F)c4)c5c(N)ncnc56	Phosphatidylinositol 3-Kinase delta (PI3Kdelta) Inhibitors;Phosphatidylinositol 3-Kinase gamma (PI3Kgamma) Inhibitors	PIK3CD,PIK3CG	41.3	1.6
1746	JNNOSTQEZICQQP-UHFFFAOYSA-N	Clc3ccc2Nc1ccccc1C(=Nc2c3)N4CCNCC4	Muscarinic M1 Agonists;5-HT2A Inverse Agonists;Dopamine D3 Partial Agonists;Dopamine D2 Receptor Partial Agonists	CHRM1,DRD2,DRD3,HTR2A	62.8	0.0
1747	TVURRHSHRRELCG-UHFFFAOYSA-N	Oc1ccc(cc1)C2CNCCc3c(Cl)c(O)c(O)cc23	Dopamine D1 Agonists	DRD1	57.1	0.0
1748	VYXPSMUFCGRWJC-UHFFFAOYSA-N	CC(C)(O)C(O)Cc1cc(O)ccc1O	Neutral Sphingomyelinase (N-SMase) Inhibitors;Antiinflammatory Drugs	SMPD2	77.0	0.0
1749	VEFKMPXOOGXXSQ-UHFFFAOYSA-N	Cc1ccc3c(c1)N=C(N2CCNCC2)N3Cc4ccccc4	5-HT3 Antagonists	HTR3B,HTR3C,HTR3D,HTR3E	69.8	0.0
1750	IFWUBRBMMNTBRZ-UHFFFAOYSA-N	CC5C=C(CN3C(=O)N(CC1=CN=C(C)S1)C(=O)c2cc(ccc23)S(=O)(=O)NC4(C)CC4)N(C)N=5	PARG inhibitor	PARG	64.7	0.0
1751	RPBMXJHQYJLPDN-UHFFFAOYSA-N	CC(=O)C3=CC(c1cc(ccc1C)C(=O)NC2CC2)=C4N=CC=CN34	BRD9/BRD7 inhibitor	BRD7,BRD9	74.7	0.0
1752	HVEFZPHPECITAC-WOMSROEHSA-N	CC@@Hc2cccc(c2)OCC3CC3	Deoxyuridine Nucleotidohydrolase (dUTPase) Inhibitors	DUT	68.5	0.0
1753	TUCIOBMMDDOEMM-RIYZIHGNSA-N	N#C/C(=Cccc(O)c(O)c1)/C(=O)NCc2ccccc2	Jak3 Inhibitors;STAT-3 Inhibitors;Jak2 Inhibitors;Antiinflammatory Drugs	JAK2,JAK3,STAT3	65.8	0.0
1754	BEPGKLOHQTXUHX-UHFFFAOYSA-N	NC1=NC(=C(S1)c2ccncc2)c3ccc(Cl)c(Cl)c3	Adenosine A1 Antagonists;Adenosine A2B Antagonists;Adenosine A3 Antagonists;Phosphodiesterase IV Inhibitors;p38 MAPK Inhibitors	ADORA1,ADORA2B,ADORA3,PDE2A,MAPK13	67.6	0.0
1755	QJZRFPJCWMNVAV-HHHXNRCGSA-N	CC(C)C@HN(CCCN)C(=O)c4ccc(C)cc4	Antimitotic Drugs;Kinesin-Like Spindle Protein KIF11 (KSP, Eg5) Inhibitors	KIF11	25.2	5.2
1756	DHSASSJDMAHICE-UHFFFAOYSA-N	Oc4ccc3Oc1ccc(O)c2c1C(=COC2=O)c3c4	TLR2/4 pathway antagonist	TLR2,TLR4	53.8	0.0
1757	XBJHBEQDHSREQB-QHCPKHFHSA-N	COc1ncc(c(n1)OC)C5=NC4=C(C@HN(c3cc(Cl)ccc3C)C4=O)N5C(C)C	Mdm2 p53-binding protein inhibitor	MDM2	58.4	0.0
1758	JMIQFISPBOHMQG-UHFFFAOYSA-N	Clc1cccc(Cl)c1NC2NC=CN=2	Na+/H+ Exchanger type 3 (NHE-3) Inhibitors	SLC9A3	72.4	0.0
1759	FRPJGTNLZNXQEX-UHFFFAOYSA-N	C(C2Nc1ccccc1N=2)N3CCN(CC3)c4ccccn4	Dopamine D4 Agonists	DRD4	69.4	0.0
1760	LKBFFDOJUKLQNY-UHFFFAOYSA-N	OC(=O)CC2=NN(Cc1ccc(Br)cc1F)C(=O)c3ccccc23	Aldose Reductase Inhibitors	AKR1B1,AKR1A1	72.7	0.0
1761	HBPNHPWPUQVWIY-UHFFFAOYSA-N	Nc2cc(O)cc3C(=O)N(C1CCC(=O)NC1=O)C(=O)c23	CRBN neomorph;E3 ligase inhibitor	CRBN	65.9	0.0
1762	RANJJVIMTOIWIN-UHFFFAOYSA-N	CC(C)OC(=O)C5=CN(Cc1c(F)cccc1F)C4SC(c2ccc(cc2)NC(=O)C(C)C)=C(CN(C)Cc3ccccc3)C=4C5=O	GnRH (LHRH) Antagonists	GNRHR	63.4	0.0
1763	JGLXEUNGCCJCDK-UPHHSBJESA-N	CC#C[C@@]4(O)CC[C@@]3(Cc1ccccc1)c2ccc(cc2CC[C@@H]3C4)C(=O)NCc5ccncc5	Glucocorticoid Receptor (GR) Modulators	NR3C1	84.3	0.0
1764	UVPYXZGUFFMABH-UHFFFAOYSA-N	CNc1cc(ccc1C)Nc4nccc(Nc3ccc2OCCOc2c3S(N)(=O)=O)n4	ALK Inhibitors;ZAP70 Kinase Inhibitors	ZAP70	77.1	0.0
1765	BFPYWIDHMRZLRN-SLHNCBLASA-N	C#C[C@]4(O)CC[C@H]3[C@@H]2CCc1cc(O)ccc1[C@H]2CC[C@@]34C	Estrogen Receptor (ER) Agonists	CYP2B6,ESR1,ESR2	76.4	0.0
1766	SCVIEONTACSLJA-VZBZSUMNSA-N	CC/C(=C(/c1ccc(O)cc1)ccc(=C(O)=O)cc2)/c3ccccc3	Selective Estrogen Receptor Downregulators (SERDs)	ESR1,ESR2	65.8	0.0
1767	RUOKEQAAGRXIBM-GFCCVEGCSA-N	C#CCN[C@@H]1CCc2ccccc12	MAO-B Inhibitors	MAOB	59.4	0.0
1768	WNUBXSUKNMGDHX-UHFFFAOYSA-N	C#CCOc1ccc2c(c1)C(=NC(=S)N2Cc3cccc(c3)OCCO)c4ccc(cc4)C(C)C	Calcium-Sensing Receptor (CaSR) Antagonists;Parathyroid Hormone Secretion Stimulants	CASR	51.2	0.0
1769	NFHRQQKPEBFUJK-HSZRJFAPSA-N	CN5C(=O)C@@HN=C(c3ccccc3)c4ccccc45	CCK1 (CCKA) Antagonists	CCKAR	49.2	0.0
1770	NGOGFTYYXHNFQH-UHFFFAOYSA-N	O=S(=O)(c1cccc2cnccc12)N3CCCNCC3	Calcium Sensitizers;Rho Kinase Inhibitors	PKN2,ROCK1,ROCK2	54.8	0.0
1771	ABVSYWGFUNXYAC-UHFFFAOYSA-N	OC(=O)c1cccc(c1)N/N=C2(=O)Nc3ccc(cc\23)S(=O)(=O)NCc4ccc(F)cc4	Protein Tyrosine Phosphatase SHP-2 (PTP2C) Inhibitors	PTPN11	65.7	0.0
1772	CDOOFZZILLRUQH-GDLZYMKVSA-N	Cc1c(cccc1C4=CN(C)C(=O)C(Nc2ccc(cc2)[C@@H]3C(=O)N(C)CCN3C)=N4)NC(=O)C6=CC5CCCCC=5S6	Bruton’s Tyrosine Kinase (BTK) Inhibitors	BTK	63.2	0.0
1773	CGIGDMFJXJATDK-UHFFFAOYSA-N	COc1ccc2c(c1)C(CC(O)=O)=C(C)N2C(=O)c3ccc(Cl)cc3	Cyclooxygenase-3 Inhibitors;Cyclooxygenase-1 Inhibitors;Cyclooxygenase-2 Inhibitors;Non-Steroidal Antiinflammatory Drugs	PTGER2,PTGS1,PTGS2,SC5D	77.2	0.0
1774	HQWTUOLCGKIECB-XZWHSSHBSA-N	Oc6ccc(C[C@H]3C(=O)N(Cc2cccc1ccccc12)C[C@@H]4N(CCC(=O)N34)C(=O)NCc5ccccc5)cc6	CREBBP - beta-catenin interaction inhibitor;Apoptosis Inducers;Wnt Signaling Inhibitors	CREBBP,CTNNB1	45.3	0.1
1775	DBCKRBGYGMVSTI-UHFFFAOYSA-N	Oc2ccc(CCNCCS(=O)(=O)CCCOCCc1ccccc1)c3SC(=O)Nc23	Dual acting dopamine D2 / beta-2 adrenoceptor agonist;Dopamine D2 Agonists;beta2-Adrenoceptor Agonists	ADRB2,DRD2	53.4	0.0
1776	FUSNMLFNXJSCDI-UHFFFAOYSA-N	Cc1cccc(c1)N(C)C(=S)Oc3ccc2ccccc2c3	Fungal Squalene Monooxygenase Inhibitors	SQLE	23.7	8.4
1777	FJLBFSROUSIWMA-UHFFFAOYSA-N	CC(C)(C(=O)c1cccnc1)c2cccnc2	11-beta-Hydroxysteroid Dehydrogenase Type 1 (11beta-HSD1) Inhibitors;Mineralocorticoid Receptor (MR) Antagonists;Cytochrome P450 CYP11B1 (Steroid 11-beta Hydroxylase) Inhibitors	CYP11B1,HSD11B1,NR3C2	61.8	0.0
1778	QDITZBLZQQZVEE-YBEGLDIGSA-N	O=C4NC(=O)/C(=C/c3ccc2nccc(c1ccncc1)c2c3)/S4	Phosphatidylinositol 3-Kinase alpha (PI3Kalpha) Inhibitors	PIK3CA	81.8	0.0
1779	GPFXZYJYVUTNSE-LCPICFLISA-N	C=CC4=CC[C@H]1C@@H[C@H]4C	covalent HSP70 inhibitor	HSPA1A,HSPA4,HSPA8	72.1	0.0
1780	ZPXRQFLATDNYSS-BJMVGYQFSA-N	COC(=O)CC/C(/C)=C/Cc2c(O)c1C(=O)OCc1c(C)c2OC	Inosine 5’-Monophosphate Dehydrogenase Type II (IMPDH II) Inhibitors;Inosine 5’-Monophosphate Dehydrogenase Type I (IMPDH I) Inhibitors	IMPDH1,IMPDH2	63.1	0.0
1781	CNIKCJIPPYDKEJ-LGCWNYSLSA-O	OC(C(=O)O[C@H]2C[N+]3(CC(=O)NC1C=CON=1)CCC2CC3)(c4ccccc4)c5ccccc5	Muscarinic M1 Antagonists;Muscarinic M2 Antagonists;Muscarinic M3 Antagonists	CHRM3	69.6	0.0
1782	BYDKEYCXCIVOOV-JTSKRJEESA-N	NC(=N)N4CCCC@@HC4	Known Thrombin inhibitor	F2	62.8	0.0
1783	XJFPWEGWVPIYIH-NSHDSACASA-N	O=C(N[C@H]1CCN(C1)C3C=CC2=NN=CN2N=3)Nc4ccc(Cl)c(c4)C(F)(F)F	CDK8 inhibitor	CDK8	73.2	0.0
1784	ZKIRTFGYQVXNGL-UHFFFAOYSA-N	C=CCN5C=C(C(=O)N(C)C1CCN(CC1)c2cc(ncn2)c3cccc(c3)OC)C4C=CNC=4C5=O	Inhibitor of CERC2	CECR2	58.6	0.0
1785	KBOPZPXVLCULAV-UHFFFAOYSA-N	Nc1ccc(O)c(c1)C(O)=O	Non-Steroidal Antiinflammatory Drugs;PPAR Gamma Inhibitor	PPARG	61.8	0.0
1786	XPCFTKFZXHTYIP-PMACEKPBSA-N	CCOC(=O)C@HN[C@H]3CCc2ccccc2N(CC(O)=O)C3=O	Angiotensin-I Converting Enzyme (ACE) Inhibitors	ACE	61.6	0.0
1787	DYGBNAYFDZEYBA-UHFFFAOYSA-N	COc1ccc(cc1)C(=O)C5CCN(CC(=O)N(CC2CC2)CC4NC(=O)C3COCCC=3N=4)CC5	Tankyrase 1 (TNKS1;PARP5A) Inhibitors;Tankyrase 2 (TNKS2;PARP5B) Inhibitors	TNKS,TNKS2	73.6	0.0
1788	JJQKICOADUKSNS-UHFFFAOYSA-N	NCCCCNS(=O)(=O)c2ccc1c(Cl)cccc1c2	CYP2C19 gene modulator	CYP2C19	69.5	0.0
1789	CYXKNKQEMFBLER-UHFFFAOYSA-N	C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3	Carnitine O-Palmitoyltransferase Inhibitors;NOX2 Inhibitors	CPT1A,CPT2,CYBB	52.2	0.0
1790	BKCDJTRMYWSXMC-UHFFFAOYSA-N	COc1cc3c(cc1OCCCN2CCCC2)N=C(N)C34CCC4	EHMT1/2 inhibitor	EHMT2,EHMT1	71.9	0.0
1791	ABXIUYMKZDZUDC-UHFFFAOYSA-N	CC(C)N4C=Nc3c(NCCC1=CNc2ccccc12)nc(nc34)c5cncc(C)c5	Aryl hydrocarbon receptor antagonist	AHR	75.5	0.0
1792	GLLPUTYLZIKEGF-HAVVHWLPSA-N	OC(=O)CCCCO/N=C(/c1cccnc1)cccc(c2)C(F)(F)F	Prostanoid TP Antagonists;Thromboxane Synthase Inhibitors	TBXA2R,TBXAS1	66.4	0.0
1793	HVSILNVTAWKPSC-ICSRJNTNSA-N	NC@@HC(=O)N2CCN1C=C(N=C1[C@@H]2CC3CCCCC3)c4ccccc4	“Inhibitor of Gq (GNA11) mediated GPCR signaling;G protein inhibitor - preferentially blocking Gq.;Inhibitor”;Inhibitor of Gq (GNA11) mediated GPCR signaling;G protein inhibitor - preferentially blocking Gq.;Inhibitor	GNA11,GNAQ	66.9	0.0
1794	JTARFZSNUAGHRB-UHFFFAOYSA-N	Cc3cc(NC(=O)Nc1ccc(cc1)N(C)C)c2cc(F)cc(F)c2n3	Orexin 1 receptor antagonist	HCRTR1	56.2	0.0
1795	FZFOTSIMQZCSAS-UHFFFAOYSA-N	COc2cc1C=C(Oc1cc2OC)C3CCNCC3	Serotonin Antagonists	HTR1A,MAOA,MAOB	68.4	0.0
1796	GDLBFKVLRPITMI-UHFFFAOYSA-N	CC2NS(=O)(=O)c1cc(Cl)ccc1N=2	potassium channel activator;K(ATP) Channel Activators	CA1,KCNJ11	69.1	0.0
1797	MIQPIUSUKVNLNT-UHFFFAOYSA-N	Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)N+=O	COMT Inhibitors	COMT	76.2	0.0
1798	SOACFIGORGRGQQ-NSHDSACASA-N	N#C[C@@H]1CCCN1C(=O)CNC2(CO)CCCC2	Dipeptidyl Peptidase IV (CD26;DPP-IV;DP-IV) Inhibitors	DPP4	61.7	0.0
1799	RGWSSTALGUXZMU-UHFFFAOYSA-N	CN(C)c1ccc(cc1)C(=O)NCCCCCC(=O)NO	Histone Deacetylase (HDAC) Inhibitors	HDAC9,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	67.9	0.0
1800	NPFDWHQSDBWQLH-QZTJIDSGSA-N	C[C@@H]2CCC@@HCN2C(=O)c3cc(C)ccc3c4ncccn4	Orexin 1 receptor antagonist, Orexin 2 receptor antagonist	HCRTR1,HCRTR2	70.9	0.0
1801	IJVMOGKBEVRBPP-ZETCQYMHSA-N	NC@Hc1ccc(C(O)=O)c(c1)C(O)=O	mgluR8 Agonists	GRM8	55.1	0.0
1802	GGALEXMXDMUMDM-UHFFFAOYSA-N	Clc1cccc(n1)SC2CCNCC2	5-HT1B Agonists	HTR1B	63.2	0.0
1803	AGLCGCXQQDBYKJ-UHFFFAOYSA-N	COc1cccc(c1)NCCC2(CC(C)(C)OC(C)(C)C2)c3ccccc3	Isoprenylcysteine Carboxyl Methyltransferase Inhibitors	ICMT	62.0	0.0
1804	IBAQFPQHRJAVAV-ULAWRXDQSA-N	OCCN1CC@H C@@H C@H[C@H]1CO	SGLT-3 Activators;alpha-Glucosidase Inhibitors	GAA,SLC5A4	64.1	0.0
1805	CZWVHOJDIJIJOH-UHFFFAOYSA-N	O=C2c1ccccc1C(=O)N2c3ccc(cc3)S(=O)(=O)N4CCOCC4	Phosphodiesterase IV Inhibitors;Phosphodiesterase V (PDE5A) Inhibitors;TNF-alpha Production Inhibitors	PDE5A,PDE2A	51.8	0.0
1806	HZLAWYIBLZNRFZ-VXGBXAGGSA-N	OC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N2CCC[C@@H]2C(O)=O	Antiamyloidogenic Agents;Anti-Human Serum Amyloid P (Anti-SAP)	APCS	69.0	0.0
1807	UEJJHQNACJXSKW-UHFFFAOYSA-N	O=C1CCC(C(=O)N1)N3C(=O)c2ccccc2C3=O	DDB1-CRBN modulator;Angiogenesis Inhibitors;TNF-alpha Production Inhibitors	TNF,CRBN	63.6	0.0
1808	WWVANQJRLPIHNS-ZKWXMUAHSA-N	N=C2N[C@H]1CSC@@H[C@H]1N2	Inducible Nitric Oxide Synthase (NOS-2) Inhibitors;Neuronal Nitric Oxide Synthase Inhibitors	NOS1,NOS2	52.4	2.0
1809	ZXRVKCBLGJOCEE-UHFFFAOYSA-N	OC1=NOC2CNCCC1=2	GABA(A) Receptor Partial Agonists;Selective GABAA-delta agonist	GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6	63.7	0.0
1810	ZJQHPWUVQPJPQT-UHFFFAOYSA-N	NCC1=CC(O)=NO1	GABA A receptor agonist	GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6	65.0	0.0
1811	PHGTYMRDHDEHLI-HIFRSBDPSA-N	OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)C2C=NN3C(O)=CC(=NC=23)c4ccccc4		CGAS	78.1	0.0
1812	IHZDCGSHXDMDGU-UHFFFAOYSA-N	CCOC(=O)C1=C(C)NC(=S)NC1c2cccc(c2)OC	Antimitotic Drugs;Kinesin-Like Spindle Protein KIF11 (KSP, Eg5) Inhibitors	KIF11	68.9	0.0
1813	AJFFBPZYXRNAIC-UHFFFAOYSA-N	CC1C(=NN(C=1c2ccc(I)cc2)c3ccc(Cl)cc3Cl)C(=O)NN4CCOCC4	CNR1 antagonist	CNR1	59.9	0.0
1814	QODWZTUPLVMSQR-HZPDHXFCSA-N	CN3C(=O)[C@@H]1CN(C[C@@H]1c2cnccc23)S(=O)(=O)c5ccc4OC=Cc4c5		GLRA1,GLRA2,GLRA3,GLRA4	55.8	0.0
1815	XDHONXIOZAUYDB-UHFFFAOYSA-N	Cc1ccc(cc1)c3cnc2N=C(Oc2c3)C(=O)CCCCCc4ccccc4	dual diacyglycerol lipase alpha and beta reversible inhibitor	DAGLA,DAGLB	55.4	0.0
1816	KNYVRFXIVWUGBZ-UHFFFAOYSA-N	O=C(NCc1ncccc1F)C4=COC(CCNCCC3Nc2ccccc2N=3)=N4	Ferroportin inhibitor	SLC40A1	69.3	0.0
1817	RLKRLNQEXBPQGQ-OZOXKJRCSA-N	N#Cc4ccc(O[C@H]1C@@HN3CCCC@@HC3)c(Cl)c4	TRPC6 ion channel inhibitor	TRPC6	82.9	0.0
1818	HQHSJJZIICGOIX-UHFFFAOYSA-N	Nc1nccc(n1)C2=CNc3ncccc23	CDK inhibitors	CDK2,CDK9,DYRK1A,CCNA1,CCNB2,ROCK2,CCNB3	61.7	0.0
1819	SCJXQZZYGYLKJG-CQSZACIVSA-N	CCC@@HCNc1ccnc(n1)c2cc(ccc2O)C3C=NN(C)C=3	protein kinase d inhibitor	PKD1	17.7	12.5
1820	PSIFNNKUMBGKDQ-UHFFFAOYSA-N	CCCCC1=NC(Cl)=C(CO)N1Cc2ccc(cc2)c3ccccc3C4NN=NN=4	AGTR1 gene inhibitor	AGTR1	74.7	0.0
1821	DCOPUUMXTXDBNB-UHFFFAOYSA-N	OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl	Cyclooxygenase-3 Inhibitors;Cyclooxygenase-1 Inhibitors;Cyclooxygenase-2 Inhibitors;Non-Steroidal Antiinflammatory Drugs;Voltage-Gated K(V) 7.2 (KCNQ2) Channel Activators	CXCR1,KCNQ2,KCNQ3,PTGS1,PTGS2	73.8	0.0
1822	YOPFAMROKXHVCQ-UHFFFAOYSA-N	CC2=C(CC(O)=O)c1cccnc1N2Cc3ccc(cc3)S(C)(=O)=O	Angiogenesis Inhibitors;Apoptosis Inducers;Nicotinamide Phosphoribosyltransferase (NMPRTase) Inhibitors	PTGDR2	68.7	0.0
1823	DSCFFEYYQKSRSV-KLJZZCKASA-N	CO[C@H]1C@H C@@H C@@H C@H[C@@H]1O	gamma-Secretase Inhibitors	PSENEN	76.6	0.0
1824	SJRVJRYZAQYCEE-UHFFFAOYSA-N	CCC1=C(C(=NN1c2ccccc2c3cccc(c3)OCC(O)=O)c4ccccc4)c5ccccc5	Adypocyte Fatty Acid Binding Protein (A-FABP;FABP4;FABPaP2) Inhibitors	FABP4,FABP1,FABP2,FABP3,FABP5,FABP6,FABP7,FABP9,FABP12	73.5	0.0
1825	MQODFJBDUZVWDH-UHFFFAOYSA-N	Nc1nc(nc2ccccc12)N3CCN(CC3)S(=O)(=O)c5cccc4ccccc45	NPY5R antagonist	NPY5R	78.1	0.0
1826	RSMYFSPOTCDHHJ-GOSISDBHSA-N	COC1=NN=C2C=CC(=NN12)N3CCC(CC3)c4ccc(cc4)OCCN5CCN(C)C(=O)[C@H]5C	inhibitor of BRD4	BRD4	42.4	1.2
1827	SCTZUZTYRMOMKT-UHFFFAOYSA-N	NC(=O)C(c1ccccc1)(c2ccc(F)cc2)c3ccc(F)cc3	Intermediate Conductance K(Ca) 3.1 (IKCa1;Gardos channel, SK41, IK1) Channel Blockers	KCNN4	75.9	0.0
1828	KDFQABSFVYLGPM-QFIPXVFZSA-N	Cc1cccc(c1)NC(=O)N[C@@H]4N=C(c2ccccc2)c3ccccc3N(C)C4=O	CCK2 (CCKB/Gastrin) Antagonists	CCKBR	82.3	0.0
1829	MTKCOKFSICWGPP-UHFFFAOYSA-N	NC2N=C(Nc1ccccc1)SC=2C(=O)c3cccc(N)c3	CDK inhibitor	CDK2,CDK4,CCNA1	78.9	0.0
1830	BHPKEYRAZNXILG-UHFFFAOYSA-N	CCCN2C(=Nc1cccc(Cl)c12)c4ccc(Nc3ccc(C)nc3)c(Cl)c4	mglu5 Receptor (mgluR5) Ligands	GRM5	55.0	0.0
1831	VRUHOUHYPBCHJF-DVOMOZLQSA-N	C[C@@H]1CN(C(=O)C@@(O)C(F)(F)F)C@@HCN1Cc2ccccc2	Pyruvate Dehydrogenase Kinase (PDHK;PDK) Inhibitors	PDK2,PDK3,PDK4	59.8	0.0
1832	HWPXBWNLCZPRCW-RVDMUPIBSA-N	CCN(CC)C(=O)/C=C()/c2ccc(OCc1c(F)cccc1F)c(CC(O)=O)c2	Leukotriene BLT (LTB4) Antagonists	LTB4R2	61.4	0.0
1833	POXFWGOYGQTRMD-SECBINFHSA-N	CN[C@@H]1CCN(C1)c3nc(N)nc4c2cc(Cl)ccc2Oc34	Histamine H4 Receptor Antagonists	HRH4	55.0	0.0
1834	BWSWBMFOGKKNQV-UHFFFAOYSA-N	Nc2cc1cccnc1c(n2)C4C=CC3=NON=C3C=4	Phosphodiesterase IV Inhibitors;TNF-alpha Release Inhibitors	PDE2A	52.8	0.0
1835	DVXSJBDRMIDVMC-UHFFFAOYSA-N	CN(C)CCCN7N=C(C1C(=O)NC(=O)C=1C4=CN(C2=CSc3ccccc23)c5ccccc45)c6ccccc67	Protein Kinase C (PKC) Inhibitors	PRKCG	78.0	0.0
1836	GBABOYUKABKIAF-IELIFDKJSA-N	CCC1CN9CC@@HCC@(c2cc3c(cc2OC)N(C)[C@H]4C@@(C(=O)OC)C@H[C@]6(CC)C=CCN5CC[C@]34[C@@H]56)C8Nc7ccccc7C=8C9	Antimitotic Drugs;Tubulin polymerization inhibitors	TUBB	67.9	0.0
1837	KPWSJANDNDDRMB-QAQDUYKDSA-N	CN(C)C(=O)N[C@@H]3CCC@@HCC3	Dopamine D2/3 receptor partial agonist	DRD3	56.2	0.0
1838	YKGYIDJEEQRWQH-UHFFFAOYSA-N	CCOC(=O)c1ccc(cc1)OC(=O)CCCCCNC(N)=N	AP-1 Inhibitors;Tryptase Inhibitors;NF-kappaB (NFKB) Activation Inhibitors;MATE1 Inhibitors;“AP-1 Inhibitors;Tryptase Inhibitors;NF-kappaB (NFKB) Activation Inhibitors;MATE1 Inhibitors”	TPSAB1,SLC47A1,JUN	67.4	0.0
1839	ZZIALNLLNHEQPJ-UHFFFAOYSA-N	Oc1ccc2c(c1)oc3c2c(=O)oc4cc(O)ccc34	Estrogen Receptor (ER) alpha Ligands;Estrogen Receptor (ER) beta Ligands;AGE Inhibitors (Maillard’s Reaction Inhibitors)	ESR1,ESR2	61.0	0.0
1840	CEMAWMOMDPGJMB-UHFFFAOYSA-N	C=CCOc1ccccc1OCC(O)CNC(C)C	beta-Adrenoceptor Antagonists	ADRB1,ADRB2	58.9	0.0
1841	GJPICJJJRGTNOD-UHFFFAOYSA-N	COc1ccccc1Oc3c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc3OCCO)c4ncccn4	Endothelin ETA Receptor Antagonists;Endothelin ETB Receptor Antagonists	EDNRA,EDNRB	69.7	0.0
1842	BIWQNIMLAISTBV-UHFFFAOYSA-N	Cc1ccc(cc1)B(O)O	Endothelial Lipase (EL) Inhibitors	LIPG	71.4	0.0
1843	QXRSDHAAWVKZLJ-PVYNADRNSA-N	C/C(=C=CSC(C)=N1)/[C@@H]3C[C@@H]2O[C@]2(C)CCCC@H C@H C@@HC(=O)C(C)(C)C@@HCC(=O)O3	“Apoptosis Inducers;Antimitotic Drugs;Microtubule-Stabilizing Agents”;Apoptosis Inducers;Antimitotic Drugs;Microtubule-Stabilizing Agents	TUBB	67.6	0.0
1844	CKFRXCBNKKOFGO-IGEOTXOUSA-N	C[C@H]2CC(=O)Nc1cc(ccc1N2C(=O)N4CC3CC3C4)C(=O)NCCC5CC5		SMYD3	67.3	0.0
1845	WKKAVTNXNVPCCN-HSZRJFAPSA-N	O=C(c1ccc(Br)cc1)N2CCN(C[C@@H]2c3ccc(Cl)cc3)C(=O)C4C=NN5C=C(Br)C=CC=45		EIF4A3	61.8	0.0
1846	DOKZLKDGUQWMSX-HKBQPEDESA-N	OCC@HNc2nc(nc3c2N=CN3Cc4ccc(cc4)c5ccccc5)Oc7cc6CCCc6cc7	ADP ribosylation factor 1 inhibitor	ARFGAP1	80.9	0.0
1847	PLWROONZUDKYKG-DOFZRALJSA-N	CCCCC/C=C/C=C=C/C=C/CCCC(=O)C(F)(F)F	Cytosolic Phospholipase A2 (cPLA2) Inhibitors	PLA2G4A	51.7	0.0
1848	GKJZEKSHCJELPL-UHFFFAOYSA-N	CN1C=C(N=C1c2ccc(cc2)OCC(O)CNCCOc3ccc(O)c(c3)C(N)=O)C(F)(F)F	ADRB1 antagonist	ADRB1	68.5	0.0
1849	GHNVVDAQSLCEMR-UHFFFAOYSA-N	C#CCOC(=O)Nc1ccc(Cl)c(c1)C3=Nc2cc(Cl)ccc2S3	Lysophosphatidic Acid-Acyltransferase beta (LPAAT-beta) Inhibitors	AGPAT2	68.1	0.0
1850	QJQORSLQNXDVGE-UHFFFAOYSA-N	CN4C=Cc3cc1c(CCN1C(=O)Nc2cccnc2)cc34	5-HT2B Antagonists;5-HT2C Antagonists;5-HT1A Receptor Partial Agonists	HTR1A,HTR2B,HTR2C	72.1	0.0
1851	JOLJIIDDOBNFHW-UHFFFAOYSA-N	CCCCCCOC1=NSN=C1C2CN(C)CCC=2	Muscarinic M1 receptor agonist;Muscarinic M4 receptor agonist;Muscarinic M5 receptor agonist;Cholinergic Muscarinic 1-4 agonist	CHRM1,CHRM4,CHRM5	68.7	0.0
1852	MODNMLYGANOZDZ-UHFFFAOYSA-N	CC(=O)NC2SC1CNCC=1C=2C4=Nc3ccccc3S4	Apurinic/Apyrimidinic Endonuclease 1 (Apex1) Inhibitors	APEX1	65.7	0.0
1853	ZLQBZYKAQQWOTK-UHFFFAOYSA-N	O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)C3=Cc2cc(Cl)ccc2O3	Branched amino acid aminotransferase 1 inhibitor	BCAT1	59.4	0.0
1854	MRAUNPAHJZDYCK-BYPYZUCNSA-N	NC@@HC(O)=O	Nitric Oxide Synthase Inhibitors	NOS3	63.6	0.0
1855	SLMGIUOAZCYKPE-UHFFFAOYSA-N	OP(O)(=O)C(NCc1ccccc1)c2ccccc2	prostatic acid phosphatase inhibitor	ACP3	82.0	0.0
1856	YQPLKJCBEOVDBS-UHFFFAOYSA-N	NC(=N)Nc4ccc(CNC(=O)NC23CC1CC(CC(C1)C2)C3)cc4	Urokinase (u-PA) Inhibitors;Angiogenesis Inhibitors	PLAU	67.7	0.0
1857	FKJMFCOMZYPWCO-HNNXBMFYSA-N	OC(=O)CC@HC(=O)COC(=O)c2c(Cl)cccc2Cl	Caspase 1 (IL-1beta Converting Enzyme) Inhibitors	CASP1	60.1	0.0
1858	SVENPFFEMUOOGK-SDNWHVSQSA-N	N#C/C(=C=CC=C(O1)c2cc(Cl)ccc2Cl)/C(=O)Nc4cccc3ncccc34	SIRT2;SIRT inhibitor NAD dependent	SIRT2	72.0	0.0
1859	JBXMHSUKOHUKAV-KIFIMYBHSA-N	COC(=O)[C@@]5(OC(=O)C1=CC=CO1)C@HCC4C3CC@HC2=CC(=O)C=C[C@]2(C)[C@@]3(Cl)C@@HC[C@@]45C	Glucocorticoid Receptor (GR) Ligands	NR3C1	79.5	0.0
1860	OKVCTOBWIAGOMR-ACCUITESSA-N	COc2cc(/C=C/C(=O)CCCCc1ccccc1)ccc2O	Inducible Nitric Oxide Synthase (NOS-2) Inhibitors;Tyrosinase Inhibitors;IL-1 Inhibitors;Antioxidants;TNF-alpha Production Inhibitors	NOS2,TYR	67.9	0.0
1861	VFCRKLWBYMDAED-REWPJTCUSA-N	CCCC@HC(=O)NC3=CN(C=N3)C(C)(C)CNCC(C)(C)C	Apoptosis Inducers;gamma-Secretase Inhibitors	PSEN1,PSEN2,APH1A,PSENEN,APH1B	52.6	0.0
1862	QAOAOVKBIIKRNL-UHFFFAOYSA-N	CC(C)c1ccc2c(c1)C(SC(C)(C)C)=C(CC(C)(C)C(O)=O)N2Cc3ccc(Cl)cc3	PPAR Modulators;5-Lipoxygenase-Activating Protein (FLAP) Inhibitors;Leukotriene Synthesis Inhibitors	ALOX5AP	61.5	0.0
1863	LEJPKWXGQFBXRX-VZUCSPMQSA-N	Fc3ccc2/C(=C/c1cncnc1)/CCc2c3	Cytochrome P450 11B2 (Aldosterone Synthase) Inhibitors	CYP11B2	70.1	0.0
1864	YJYPHIXNFHFHND-UHFFFAOYSA-N	COc2ccc1cccc(CCNC(C)=O)c1c2	melatonergic antidepressant;5-HT2C Antagonists;Melatonin MT1 Agonists;Melatonin MT2 Agonists	HTR2C,MTNR1A,MTNR1B	59.2	0.0
1865	HWOAQZBIJPMRLH-UHFFFAOYSA-N	S=C3NN2C(COc1ccc(Cl)cc1)=NN=C2S3	CDK1 Inhibitors;CDK2 Inhibitors;CDK4 Inhibitors	CDK1,CDK2,CDK4	63.1	0.0
1866	FIUDDEQHPBHZBI-AEPNJDANSA-N	COCC@@HC(F)(F)F	beta-Secretase 1 (BACE1) Inhibitors	BACE1	60.9	0.0
1867	DYIRSNMPIZZNBK-UHFFFAOYSA-N	CS(=O)(=O)c1ccc(cc1)C3=CN=C(NCC2=CC=CO2)N4C=NN=C34	PRC2/EED	EED	74.4	0.0
1868	SEBQSRWAJBFZHB-UHFFFAOYSA-N	COc1ccc(cc1OC2CCCC2)C3CNC(=O)C=3	Phosphodiesterase IV Inhibitors;TNF-alpha Production Inhibitors	PDE2A	54.3	0.0
1869	PHEZJEYUWHETKO-UHFFFAOYSA-N	Cc1c(nc2ccc(F)cc2c1C(=O)O)c3ccc(cc3)c4ccccc4F	Dihydroorotate Dehydrogenase (DHODH) Inhibitors	DHODH	46.9	0.0
1870	METKIMKYRPQLGS-UHFFFAOYSA-N	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1	beta1-Adrenoceptor Antagonists	ADRB1	62.2	0.0
1871	CQWDZNQKJPNNJB-SCRDCRAPSA-N	OC[C@@]12O[C@@H]1C@@HC(=CC2=O)NC(=O)c3cccc(Cl)c3O	Histidine Decarboxylase Inhibitors;Antiinflammatory Drugs	HDC	64.0	0.0
1872	OZUQRMYHPWAQQC-QGPMSJSTSA-N	CN4CC@HC[C@@H]3Cc2c(O)cccc2C[C@H]34	Dopamine D1 Antagonists;Dopamine D2 Agonists	DRD1,DRD2	58.2	0.0
1873	ZJVFLBOZORBYFE-UHFFFAOYSA-N	CC(C)C(=O)C1C(=NN2C=CC=CC=12)C(C)C	TLR4 (LPS) Receptor Antagonists;Leukotriene CysLT1 (LTD4) Antagonists;Phosphodiesterase Inhibitors;Mediator Release Inhibitors	PDE4A,PDE4B,PDE4C,PDE4D,TLR4,CYSLTR1	50.9	0.0
1874	QMXFZMPBYFJYLO-UHFFFAOYSA-N	O=C(NCCN1CCC(CC1)N3C(=O)Nc2cc(F)ccc23)c4ccc(F)cc4	PLD1 inhibitor	PLD1,PLD2	54.9	0.0
1875	HWSHOMMVLGBIDN-UHFFFAOYSA-N	CC(C)(C)NC(=O)C1=CN=CN1C2CCN(CC2)c3ccc(cn3)C4=NN=C(O4)C(F)(F)F	WNK1/2/3/4 inhibitor;WNK1 gene inhibitor	WNK1,WNK4,WNK3,WNK2	63.3	0.0
1876	GHWJEDJMOVUXEC-UHFFFAOYSA-N	Oc2cc1C(CNCCc1c(Cl)c2O)c3ccccc3	DRD1 agonist	DRD1	64.5	0.0
1877	BZZYIHQWCXHSMZ-FMSKOOSDSA-N	COc6cc5CC(=O)N(c1ccc(cc1)N(C)C[C@@H]2CCC@HN3CCNC(=O)C3)C@@Hc5cc6OC(C)C	Mdm2 p53-binding protein inhibitor	MDM2	68.2	0.0
1878	VFBGXTUGODTSPK-BAQGIRSFSA-N	O=C3Nc2ccc1N=CSc1c2/C/3=C/C4=CNC=N4	PKR Inhibitor	EIF2AK2	18.0	8.8
1879	OYODEQFZAJVROF-UHFFFAOYSA-N	Brc2ccc1CCNCc1c2	Phenylethanolamine N-methyltransferase inhibitor	PNMT	63.3	0.0
1880	KOVRZNUMIKACTB-UHFFFAOYSA-N	CCOC(=O)c1cc2c(cn1)[nH]c3ccccc32	receptor blocker	GABRA1,GABRA2,GABRA3,GABRB3,GABRG2	72.7	0.0
1881	OQZOXHCRSXYSPM-UHFFFAOYSA-N	CSc3cc2CCN(C(=O)Nc1cccnc1)c2cc3C(F)(F)F	5-HT2B Antagonists;5-HT2C Antagonists	CYP2D6	59.4	0.0
1882	DHKKONBXGAAFTB-OTYYAQKOSA-N	COc3cc(/C=C2(=C/c1ccc(O)c(c1)OC)\2=O)ccc3O	TNF Expression Inhibitors;Antiinflammatory Drugs;Breast Cancer-Resistant Protein (BCRP;ABCG2) Inhibitors	ABCG2	70.9	0.0
1883	WDKXLLJDNUBYCY-UHFFFAOYSA-N	CNCCc1ccc(OC(=O)C(C)C)c(c1)OC(=O)C(C)C	Dopamine D1 Agonists	DRD1	68.2	0.0
1884	IRGAIDAWHGYOKD-UHFFFAOYSA-N	COc1cc(F)c(cc1OC)C4Nc3ncc(Cl)c(NCC2CCNCC2)c3N=4	JAK1 selective inhibitors	CDK2,JAK1,AURKB	35.6	3.1
1885	NXFFJDQHYLNEJK-CYBMUJFWSA-N	CS(=O)(=O)c3cc(F)cc4C1CCC@HC=1N(Cc2ccc(Cl)cc2)c34	Prostanoid DP (DP1) Antagonists	PTGDR	68.2	0.0
1886	CHNUOJQWGUIOLD-SMTGYRLFSA-N	C/C(/C=C1/SC(=S)N(CC(O)=O)C/1=O)=Cccccc2	Aldose Reductase Inhibitors	AKR1A1	74.2	0.0
1887	WVZSEUPGUDIELE-HTAPYJJXSA-N	CC@@H C@@Hc3ccc(O)cc3	ADRA1B gene modulator;NR2B Antagonists (molecular mechanism);Antioxidant (cellular mechanism)	ADRA1B,GRIN2A,GRIN2B,GRIN3A,GRIN3B	67.2	0.0
1888	LMPZHLXYBWGGNT-UHFFFAOYSA-N	OC(=O)c1ccccc1Nc2cccc(c2)OCc4ccc3ccccc3n4	Leukotriene Antagonists	CYSLTR1	68.7	0.0
1889	CXGTZJYQWSUFET-IBGZPJMESA-N	CCOC@@HC(O)=O	Insulin Sensitizers;PPARalpha Agonists;PPARgamma Agonists	PPARA,PPARG	65.8	0.0
1890	OLNTVTPDXPETLC-XPWALMASSA-N	OC@@Hc4ccc(F)cc4	Niemann-Pick C1-like protein 1 (NPC1L1) Inhibitors;Cholesterol Absorption Inhibitors	NPC1L1	61.6	0.0
1891	NTCCRGGIJNDEAB-SJORKVTESA-N	CC(C)CC@@HC(O)=O	angiotensin I converting enzyme 2 inhibitor	ACE2	59.2	0.0
1892	OHAXNCGNVGGWSO-UHFFFAOYSA-N	Oc2cc1ccccc1cc2C(=O)Nc3ccc(Cl)cc3	Cyclic AMP Response Element-Binding Protein (CREB) Inhibitors	CREB1	27.8	6.5
1893	PRWKHTZWEGPOKB-UHFFFAOYSA-N	CCC1=CN=CN1CC(O)(P(O)(O)=O)P(O)(O)=O	Farnesyl Pyrophosphate Synthase Inhibitors	FDPS	60.1	0.0
1894	DFDGRKNOFOJBAJ-UHFFFAOYSA-N	CC1(OC(=CC1=O)C(O)=O)c2ccccc2	GPR109A agonist	HCAR2	62.3	0.0
1895	ZQGHKUXYQHDKBP-UHFFFAOYSA-N	CC(C)(C)c1ccc(cc1)S(=O)(=O)NC2C=CSC=2C(O)=O	Chemokine CCR9 Receptor Antagonists	CCR9	56.3	0.0
1896	YOZBGTLTNGAVFU-UHFFFAOYSA-N	Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(cc12)Oc3ccccc3	hypoxia-inducible factor prolyl hydroxylase inhibitor	EGLN1,EGLN2,EGLN3	64.1	0.0
1897	VQQVWGVXDIPORV-UHFFFAOYSA-N	O=C3c1ccccc1N4C(=O)c2ccccc2N=C34	5-Lipoxygenase Inhibitors;Hepatocyte Growth Factor (HGF) Antagonists;Cyclooxygenase-2 Inhibitors	ALOX5,HGF,PTGS2	80.5	0.0
1898	PDOCNPCPPLPXRV-UHFFFAOYSA-N	NC2Nc1ccc(Cl)cc1N=2	5-HT3 receptor ligand	HTR3B,HTR3C,HTR3D,HTR3E	56.9	0.0
1899	HYWYRSMBCFDLJT-UHFFFAOYSA-N	CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)N+=O	Cyclooxygenase-2 Inhibitors	PTGS2,SC5D	59.1	0.0
1900	NKUDGJUBIVEDTF-FYJGNVAPSA-N	C/C(=N(=O)c1cccc(c1)S(=O)(=O)N2CCOCC2)/c3cc(Cl)ccc3O	KDM1A (LSD1) inhibitor;KDM1A inhibitor	KDM1A	53.6	0.0
1901	KSGXQBZTULBEEQ-UHFFFAOYSA-N	CCCCCCOC(=O)/N=C()/c1ccc(cc1)NCC3=Nc2cc(ccc2N3C)C(=O)N(CCC(=O)OCC)c4ccccn4	Known Thrombin inhibitor	F2	57.8	0.0
1902	DCFKMXSEXOQIEJ-UHFFFAOYSA-N	CCc1ccc(cc1Br)Nc4nnc(CC2C=CC(=O)NC=2)c3ccccc34	VEGFR Inhibitors;Inhibitors of Signal Transduction Pathways;Cytochrome P450 CYP3A4 Inhibitors;Cytochrome P450 CYP2C9 Inhibitors;Angiogenesis Inhibitors;“VEGFR Inhibitors;Inhibitors of Signal Transduction Pathways;Cytochrome P450 CYP3A4 Inhibitors;Cytochrome P450 CYP2C9 Inhibitors;Angiogenesis Inhibitors”	CYP2C9,CYP3A4,KDR,MUSK	79.7	0.0
1903	ZJIUEDYXZUIMNV-UHFFFAOYSA-N	Clc2ccc1CCNCCc1c2	5-HT2C Agonists	HTR2C	69.3	0.0
1904	UCFGDBYHRUNTLO-QHCPKHFHSA-N	CC[C@@]5(O)C(=O)OCC4C(=O)N3Cc2cc1c(CN(C)C)c(O)ccc1nc2C3=CC=45	DNA Topoisomerase I Inhibitors	TOP1	45.4	0.9
1905	MZAGXDHQGXUDDX-JSRXJHBZSA-N	CC/C(=C(=N)(N)=O)/C(C)N+=O	“Nitric Oxide Donors;Soluble Guanylyl Cyclase (sGC) Activators”;Nitric Oxide Donors;Soluble Guanylyl Cyclase (sGC) Activators	GUCY1A2,GUCY1A1,GUCY1B1	66.0	0.0
1906	RQQJJXVETXFINY-UHFFFAOYSA-N	NC(N)=NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2	GnRH (LHRH) Antagonists;Na+/H+ Exchanger (NHE) Inhibitors	GNRHR,SLC9A2,GNRH1	66.8	0.0
1907	NFBCSWGEYDCCDW-UHFFFAOYSA-N	Cc1cccc(c1)Nc2ncnc3ccc(N)cc23	Tyrosine Kinase Inhibitors;Inhibitors of Signal Transduction Pathways;“Tyrosine Kinase Inhibitors;Inhibitors of Signal Transduction Pathways”	EGFR,TIE1	77.3	0.0
1908	WDPFJWLDPVQCAJ-UHFFFAOYSA-N	CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)CN4C(=NC(=O)C3CCCC=34)SCc5ccc(F)cc5	Lipoprotein Associated Phospholipase A2 (Lp-PLA2) Inhibitors	PLA2G7,OPTN	48.5	1.6
1909	JWIYKMOFSFOAAZ-UHFFFAOYSA-N	O=C2NN=C3c1c(cccc12)Oc4ccccc34	Poly(ADP-ribose)polymerase-1 (PARP-1) Inhibitors	PARP1	76.6	0.0
1910	MXWHMTNPTTVWDM-NXOFHUPFSA-N	C/C(/C=N/NC(N)=N)=N(N)=N	Polyamine Biosynthesis Inhibitors;S-Adenosyl-L-methionine Decarboxylase Inhibitors	AMD1	72.8	0.0
1911	GMQUVXSLXJHXLX-URLMMPGGSA-N	CC(C)(C)OC(=O)C@HNC(=O)C@@HNC(=O)C3CCN(CC3)S(=O)(=O)c4ccccc4	Somatostatin SRIF1A (sst2) Antagonists	SSTR2	69.7	0.0
1912	ICMGLRUYEQNHPF-UHFFFAOYSA-N	COc1ccccc1N3CCN(CCCNC2=CC(=O)N(C)C(=O)N2C)CC3	alpha1-Adrenoceptor Antagonists	ADRA1B	70.8	0.0
1913	ALGFQPMFHIDLFQ-UHFFFAOYSA-N	Cc2ccc1OC(=CC(=O)c1c2)c3cc(Br)ccc3O		GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6	49.0	0.0
1914	RMYKZOLKNAODDC-UHFFFAOYSA-N	CCCOc3ccc(C#Cc2ccc1OCC(C)(C)COc1c2)cc3	Acetyl-CoA Carboxylase 2 (ACC2) Inhibitors	ACACB	54.3	0.0
1915	MEEJEEVTIVAOJP-UHFFFAOYSA-N	N#CC(CCCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4	CCR1 antagonist;Chemokine US28 Receptor Inverse Agonists	CCR1	53.2	0.0
1916	ZBVKEHDGYSLCCC-UHFFFAOYSA-N	CC2C(=O)C(C)=C(C(CCCCCC(O)=O)c1ccccc1)C(=O)C=2C	Prostanoid TP Antagonists	TBXA2R	61.7	0.0
1917	SPMVMDHWKHCIDT-UHFFFAOYSA-N	COc2cc1c(ccnc1cc2OC)Oc4ccc(NC(=O)NC3C=C(C)ON=3)c(Cl)c4	VEGFR-1 (Flt-1) Inhibitors;VEGFR-2 (FLK-1/KDR) Inhibitors;VEGFR-3 (FLT4) Inhibitors;Angiogenesis Inhibitors	ABL1,FLT1,FLT4,KDR,RET	69.5	0.0
1918	KORNTPPJEAJQIU-KJXAQDMKSA-N	CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]4C[C@H]1C@@HN(CC=C)C4	Dopamine D2 Agonists;Prolactin Secretion Inhibitors	DRD2,HTR2B,PRL	63.7	0.0
1919	WVTUDMXKOFCUFN-XMMPIXPASA-N	OC(=O)COc5cccc(CN1CCC[C@@H]1C2=NC(=C(O2)c3ccccc3)c4ccccc4)c5	Prostanoid IP Agonists	PTGIR	54.4	0.0
1920	HCBULGQMULJTCM-ZSOIEALJSA-N	Oc3ccc(/C=C21ccccc1C\2=O)cc3O	Sphingosine Kinase Inhibitors	SPHK2	60.0	0.0
1921	QFWVGKDFYOXTQO-UHFFFAOYSA-N	CCCCCCCCCCCC(OC(=O)C(CCCCN(O)C(C)=O)NC(=O)C1=COC(=N1)c2ccccc2O)C(C)C(=O)NC3CCCCN(O)C3=O	Muscarinic M3 Receptor Ligands;Muscarinic M4 Receptor Ligands	CHRM3,CHRM4	76.7	0.0
1922	MQSXZQXHIJMNAF-UHFFFAOYSA-N	Cc3cc(O)c2C(=O)c1c(O)cc(O)c(c1C(=O)c2c3)c6c(O)cc(O)c5C(=O)c4c(O)cc(C)cc4C(=O)c56	Glucagon Receptor (GCGR) Antagonists	GCGR	65.1	0.0
1923	BEKCHDAUQRKKOP-UHFFFAOYSA-N	Cc1ccccc1CN4C(=N)N(CC(O)c2ccc(Cl)c(Cl)c2)c3ccccc34		CBX7	53.6	0.0
1924	GLVAUDGFNGKCSF-UHFFFAOYSA-N	S=C1NC=NC2N=CNC1=2	Immunosuppressive;Purine Antagonists	HPRT1,IMPDH1,IMPDH2,PPAT	61.1	0.0
1925	RTRQQBHATOEIAF-UUOKFMHZSA-N	NC(=O)C1N=CN(C=1N)[C@@H]2OC@H C@@H[C@H]2O	“AMP activated protein kinase stimulator;AMPK Activator”;AMP activated protein kinase stimulator;AMPK Activator	PRKAG1,PRKAG2,PRKAG3	64.2	0.0
1926	XFDJYSQDBULQSI-UHFFFAOYSA-N	CCN2CC(CCN1CCOCC1)C(C2=O)(c3ccccc3)c4ccccc4		KCNK3,KCNK9	66.5	0.0
1927	LFUJIPVWTMGYDG-UHFFFAOYSA-N	Oc1cccc2c(O)nccc12	NAD+ ADP-Ribosyltransferase (poly(ADP-ribose)polymerase;PARP) Inhibitors	PARP1	71.5	0.0
1928	LVDRREOUMKACNJ-BKMJKUGQSA-N	CC(C)CS(=O)(=O)N[C@H]1CCC(=O)N([C@@H]1c2ccc(Cl)cc2)c3ccc4c(c3)N(C)C(=O)C=C4C	BRD7/9 inhbitor;BRD9 inhibitor;BRD7/9 Bromodomain Inhibitor	BRD7,BRD9	64.2	0.0
1929	WPSURGXSNWIBBJ-BJKOFHAPSA-N	COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)Cc3ccccc3)C(C)C	REN inhibitor	REN	71.3	0.0
1930	YFDNXWTWDPWCOC-GQCTYLIASA-N	CC4N=NN(Cc1cc(ccc1/C=C/C(=O)N2CCC(CC2)C3=NN=C(C)O3)C(F)(F)F)N=4	Autotaxin inhibitor	ENPP2	69.6	0.0
1931	RXIUMAOXORBRCY-UHFFFAOYSA-N	OCCNC1CCCC2=C1Nc3ccc(cc23)c4ccccc4	CDC42 Rho GTPase inhibitor	CDC42	54.0	0.0
1932	XBPYTDZHCNJRBY-UHFFFAOYSA-N	Oc1ccccc1C(=O)NCCC2=CNc3ccccc23	L-Type Calcium Channel Blockers;Sodium Channel Blockers;Potassium Channel Modulators	KCND3	71.5	0.0
1933	AUVVAXYIELKVAI-CKBKHPSWSA-N	CC[C@H]3CN2CCc1cc(OC)c(cc1[C@@H]2C[C@@H]3C[C@H]4NCCc5cc(OC)c(cc45)OC)OC	Translation inhibitor	RPS14,RPS20	33.6	3.7
1934	AXKPFOAXAHJUAG-UHFFFAOYSA-N	NC(=O)C2(CCN(CCCC(=O)c1ccc(F)cc1)CC2)N3CCCCC3	5-HT2 Antagonists;Dopamine D2 Antagonists	HTR1E,HTR1F	63.3	0.0
1935	SCAZVAQQRCZSRZ-UHFFFAOYSA-N	CCOC(=O)CC1=CNC=N1	IL-10 Production Enhancers	IL10	66.5	0.0
1936	IYOZTVGMEWJPKR-IJLUTSLNSA-N	CC@@H[C@@H]1CCC@HC(=O)Nc2ccncc2	Calcium Sensitizers;Rho Kinase 2 (ROCK 2\| ROCKalpha) Inhibitors;Rho Kinase 1 (ROCK 1\| p160-ROCK) Inhibitors;Leucine-Rich Repeat Kinase 2 (LRRK2\| Dardarin) Inhibitors	ROCK1,ROCK2,LRRK2	64.4	0.0
1937	FZKFBGXSXUYBMX-FQEVSTJZSA-N	OC(=O)C@HNC(=O)c2c(Cl)cc(cc2Cl)C(=O)NCc3cccc(O)c3	Integrin alphaLbeta2 (LFA-1) Antagonists;Anti-ICAM-1 (CD54) Agents	ICAM1,ITGAL	71.3	0.0
1938	HERUZAOANPGYSY-UHFFFAOYSA-N	OC3CCCc4nc1ccccc1c(NCc2ccccc2)c34	Acetylcholinesterase Inhibitors;Norepinephrine Reuptake Inhibitors	ACHE	63.6	0.0
1939	CNNZLFXCUQLKOB-BMRADRMJSA-N	CO/N=C2(C#Cc1cccc(C)n1)=C\2	mgluR5 Antagonists	GRM5	69.3	0.0
1940	WCUZTSOTIQHYNL-UFYCRDLUSA-N	CCC@HC(=O)NNC(=O)NC@@HC(=O)NC@@HC(N)=O	Cathepsin C (Dipeptidyl Peptidase I) Inhibitors	CTSC	63.4	0.0
1941	QDPMHXUWMPNTEQ-UHFFFAOYSA-N	NC3NC(=O)C2NC=C(CC1C=CSC=1)C=2N=3	Purine-Nucleoside Phosphorylase Inhibitors	PNP	80.0	0.0
1942	HGFOOLONGOBCMP-IBGZPJMESA-N	COc1ccc(cn1)C@HN4CCN(CCCc3ccc2CCCNc2n3)C4=O	Integrin alpha-V/beta-3 antagonist, Integrin alpha-V/beta-5 antagonist	ITGAV,ITGB3,ITGB5	55.5	0.0
1943	WFWLQNSHRPWKFK-UHFFFAOYSA-N	O=C1NC(=O)N(C=C1F)C2CCCO2	Cytochrome P450 CYP2A6 inhibitor	CYP2A6	50.7	0.0
1944	QKDDJDBFONZGBW-UHFFFAOYSA-N	S=C(NC1CCCCC1)N2CCC(CC2)C3=CNC=N3	Histamine H3 Receptor Inverse Agonists;Histamine H3 Receptor Antagonists	HRH3	54.9	0.0
1945	JIWUESGGKYLPPG-UHFFFAOYSA-N	C[N+]1(C)CCOC(O)(C1)c2ccc(cc2)c3ccc(cc3)C4(O)CN+(C)CCO4	High affinity choline transporter 1 inhibitor	SLC5A7	60.1	0.0
1946	KQWVAUSXZDRQPZ-UMTXDNHDSA-N	CCN(CC)C(=O)c1ccc(cc1)C@HN3CC@@HN(CC=C)C[C@@H]3C	delta-Opioid Agonists	OPRD1	70.8	0.0
1947	BDYDINKSILYBOL-WMZHIEFXSA-N	COc4cc(cc5N=C(C2=Cc1ccccc1N2CC3CC3)N(C)c45)C(=O)N6CCC@@H C@@HC6	PAD4 (Protein-arginine deiminase type-4) substrate competitive reversible inhibitor	PADI4	69.7	0.0
1948	ALWKGYPQUAPLQC-UHFFFAOYSA-N	CN(C)C(=O)Oc1cccc(c1)N+(C)C	Acetylcholinesterase Inhibitors	ACHE	59.1	0.0
1949	GKLAUAGSCYZMQP-BFHYXJOUSA-N	CNC(=O)C@@HC(C)(C)C	ADAM17 (TNF-alpha-Converting Enzyme (TACE) Inhibitors)	ADAM17	49.9	0.0
1950	UGMPOJSWOINMDE-UHFFFAOYSA-N	Nc1cc3c(cn1)Nc2ccccc23	CCKAR antagonist	CCKAR	49.4	0.0
1951	LEUQBJWNAXGICB-APWZRJJASA-N	C1[C@H]2CCCN1CC[C@@H]2Oc3ncc(cn3)c5ccc4NC=Cc4c5	Nicotinic alpha7 Agonists	CHRNA7	73.4	0.0
1952	VFTRKSBEFQDZKX-UHFFFAOYSA-N	C(C1=CNc2ccccc12)C3=CNc4ccccc34	Androgen Receptor Antagonists;Indoleamine 2,3-dioxygenase Inhibitors;Aryl Hydrocarbon Receptor (AhR) Agonists	AHR,AR,IDO1	67.2	0.0
1953	CGSGRJNIABXQJQ-CAAOHEDASA-N	CCCCC/C=C/C=C/C27O[C@@]6(C(C)=C)C@H C@@H[C@]5(O2)[C@@H]3C=C(C)C(=O)[C@@]3(O)C@H[C@@]4(CO)O[C@H]4[C@H]5[C@H]6O7	DNA topoisomerase I inhibitor;PKC activator;Protein kinase C alpha stimulator	PRKCA,TOP1	54.2	0.0
1954	WDGJSLVWUQWGTB-CDZUIXILSA-N	Nc5ccc(CC@HC(=O)N4CCC(CCF)CC4)cc5	Inhibitors of Blood Coagulation Pathways;Thrombin Inhibitors	F2	86.9	0.0
1955	CQASZSQCUYWGME-CYBMUJFWSA-N	N[C@@H]1CCCC12CCN(CC2)c3cnc(cn3)Sc4ccnc(N)c4Cl	SHP2 allosteric inhibitor	PTPN11	61.2	0.0
1956	NNRSVGLUJAPMQD-UHFFFAOYSA-N	NC(=N)Nc1ccc(Cl)c(Cl)c1	5-HT3 Receptor agonist;Cell Adhesion Inhibitors	HTR3B,HTR3C,HTR3D,HTR3E	59.4	0.0
1957	IRERRFYLRIBFMB-UHFFFAOYSA-N	CC1(C)CC(CC(C)(C)N1)Nc2ccc(nn2)C4=Cc3ccccc3S4	Splicing modulator	RNU1-4,SNRPC,RNU1-3,RNU1-2,RNU1-1	57.0	0.0
1958	PFHDWRIVDDIFRP-UHFFFAOYSA-N	CCC(CC)N2C=Cc1c(cc(C#N)cc12)C(=O)NCC3=C(C)C=C(C)NC3=O	PRC2/EZH2	EZH2	65.6	0.0
1959	WZJSIHGOLMMBAL-MRXNPFEDSA-N	CCCN2CCc1cccc4c1[C@H]2Cc3cccc(O)c34	Dopamine D2 Receptor Ligands;Dopamine D1 Receptor Ligands;Dopamine D3 Receptor Ligands	DRD1,DRD2,DRD3	75.5	0.0
1960	HPOHWZYSJMJZSA-VXKWHMMOSA-N	CC(C)C@HC(=O)NC1(CCCC1)C(=O)NC@@HC(O)=O	Endothelin-Converting Enzyme (ECE) Inhibitors;Neprilysin (Enkephalinase, Neutral Endopeptidase, NEP) Inhibitors;“Endothelin-Converting Enzyme (ECE) Inhibitors;Neprilysin (Enkephalinase, Neutral Endopeptidase, NEP) Inhibitors”	ECE1,MME,ECE2	66.0	0.0
1961	YNQONPYZDIKVFM-UHFFFAOYSA-N	OCCCN5C=C(C1C(=O)NC(=O)C=1C2=CNc3ccccc23)c4ccccc45	Protein Kinase C (PKC) Inhibitors	PRKCH,PRKCZ	65.7	0.0
1962	BNOYRDUPHFYYTI-GFCCVEGCSA-N	COC1=NC(=CS1)c2cc(F)ccc2[C@H]4Cc3nc(N)nc(C)c3C(=O)N4	Heat Shock Protein 90 (hsp90) Inhibitors	HSP90AA1	56.1	0.0
1963	NOZIJMHMKORZBA-KJCUYJGMSA-N	CCCCCCOC@@Hc3cccc(C2=CSC(NC(=O)c1cc(Cl)c(/C=C()/C(O)=O)c(Cl)c1)=N2)c3OC	Signal Transduction Modulators;Thrombopoietin Receptor (c-MPL) agonist	MPL	71.7	0.0
1964	PUMYFTJOWAJIKF-UHFFFAOYSA-N	CN3C(=O)CN=C(c1ccc(Cl)cc1)c2cc(Cl)ccc23	Peripheral Benzodiazepine Receptor (PBR) Agonists	TSPO	71.8	0.0
1965	MDVFITMPFHDRBZ-JLHYYAGUSA-N	CCCCCc2ccc(/C=C/C(=O)Nc1cc(Cl)ccc1C(O)=O)cc2	Phospholipase A2 (PLA2) Inhibitors	PLA2G10	69.1	0.0
1966	USZAGAREISWJDP-UHFFFAOYSA-N	N#Cc1ccc(cc1)Oc3ccc2B(O)OCc2c3	PDE4 inhibitor use for topical application	PDE4A,PDE4B,PDE4C,PDE4D	65.3	0.0
1967	PHCCFIGNVNPMML-RPWUZVMVSA-N	COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2Cc3ccccc3)C(C)C	Renin Inhibitors	REN	62.0	0.0
1968	LUGXKWLXOYRDIS-UHFFFAOYSA-N	Nc1nc(nc(N)c1Cc2ccc(Cl)cc2Cl)c3ccccn3	“Hepcidin (LEAP-1) Antagonists;Antianemic;Ferroportin antagonist”;Hepcidin (LEAP-1) Antagonists;Antianemic;Ferroportin antagonist	SLC40A1	73.6	0.0
1969	VDHAWDNDOKGFTD-MRXNPFEDSA-N	CC@@Hc2cccc3ccccc23	Calcium-Sensing Receptor (CaSR) Agonists	CASR	65.5	0.0
1970	ASGIQUHBAVIOTI-UHFFFAOYSA-N	CN(CCc1ccc(Cl)c(Cl)c1)CCN2CCCC2	sigma Receptor Antagonists	SIGMAR1	71.6	0.0
1971	RJBLYAOGZIACGS-ZDUSSCGKSA-N	N[C@H]1CCCN(C1)c2ccncc2NC(=O)c3nc(ccc3N)c4c(F)cccc4F	Pim Kinase Inhibitors	PIM1,PIM2,PIM3	61.5	0.0
1972	SWIBQBGATKMFJX-ULKXQASOSA-N	CC@@HN5CCc4ccccc4[C@@H]5c6ccccc6Cl	C5AR1 antagonist	C5AR1	57.8	0.0
1973	DNHZIQUHIDDATB-UHFFFAOYSA-N	CC(C)Oc1ccc(cn1)C3N=C(COc2cc(C)c(cc2)OCC(O)=O)OC=3c4ccc(cc4)OC(F)(F)F		PPARA,PPARD	57.1	0.0
1974	RKOUGZGFAYMUIO-RITPCOANSA-N	C=C1CC@H C@@HC(O)=O	Isoleucyl-tRNA Synthetase Inhibitors	IARS1	68.3	0.0
1975	VZWSTBKRBWNPMR-UHFFFAOYSA-N	CC(C)c1ccc(cc1)OCC(=O)Nc2ccccc2C(O)=O	Nicotinic Acid (Niacin;GPR109A;HM74A) Receptor Agonists	HCAR2	55.1	0.0
1976	ZUMPSVPHCDJCMD-UHFFFAOYSA-N	CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2C3NN=NN=3)CC4(CCCC4)C(O)=O	Angiotensin AT1 Antagonists	AGTR1	58.9	0.0
1977	DEVSOMFAQLZNKR-RJRFIUFISA-N	O=C(/C=C1C=NC(=N1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)NNc3cnccn3	Exportin 1 inhibitor	XPO1	47.2	0.3
1978	FJHGPWNOEATILY-UHFFFAOYSA-N	NC(CNC(=O)C1(CC1)c2ccc(Cl)cc2)c3ccc(cc3)C(=O)Nc4ccncc4	Rho Kinase Inhibitors;Protein Kinase PKC theta Inhibitors;Protein Kinase PKC epsilon Inhibitors	PRKCE,PRKCQ,ROCK1,ROCK2	65.7	0.0
1979	UACUZULRKJKTHE-CZYKHXBRSA-N	ONC(=O)C@@H C@@HC(=O)N[C@@H]3C@HCc4ccccc34	Aggrecanase Inhibitors	ADAMTS4,ADAMTS5	63.6	0.0
1980	RUDATBOHQWOJDD-UZVSRGJWSA-N	CC@H[C@H]3CC[C@H]4[C@@H]2C@@HC[C@@H]1CC@HCC[C@]1(C)[C@H]2CC[C@]34C	Nuclear Factor, Erythroid Derived 2, Like 2 (Nrf2) Activators;Antioxidants;AKR1C3 Inhibitor	NFE2L2,AKR1C3,GPBAR1	68.5	0.0
1981	MKRGNKRNZLHINT-UHFFFAOYSA-N	COc1ccc(cc1)C3Nc2cccc(C(N)=O)c2N=3	Poly(ADP-ribose)polymerase-1 (PARP-1) Inhibitors	PARP1	42.6	1.2
1982	XCKWRUGRUFVXGC-NTEUORMPSA-N	CC(=O)Nc4ccc(/C=C/C(=O)NCC(=O)N(C)c3ccc(Cl)c(COc1cccc2ccc(C)nc12)c3Cl)cn4	Antiinflammatory Drugs;Bradykinin B2 Antagonists	BDKRB2	56.2	0.0
1983	XVHTYXUNNDYUPK-MRXNPFEDSA-N	COc1ccccc1[C@@H]4CCN(Cc3ccc2OCCOc2c3)C4	alpha2-Adrenoceptor Antagonists	ADRA2A	67.8	0.0
1984	BBLGCDSLCDDALX-LKGBESRRSA-N	C/C=C()/C@H C@H/C=C()/C=C/C/C(/C)=C/Cc1nc(OC)c(OC)c(O)c1C	NADH oxidase inhibitors;Electron transport chain inhibitor	NDUFAB1,NDUFS1,NDUFV1	19.3	8.5
1985	KQFRTJUIRPBBAB-UHFFFAOYSA-N	Clc1cccc(n1)N2CCNCC2	alpha-Adrenoceptor Antagonists	ADRA1B	67.7	0.0
1986	SMYUEWYXIKCMEA-UHFFFAOYSA-N	Cc1ccc(cn1)OC2CCN(CC2)c4ncnc3ccc(F)cc34	Positive allosteric modulators (PAMs) of the muscarinic acetylcholine	CHRM4	12.2	15.1
1987	LLJYFDRQFPQGNY-QINSGFPZSA-N	OC(=O)/C=C(/CCc1ccc(Cl)cc1)ccccc2	allosteric PDK1 activator	PDK1	52.8	0.0
1988	IVQVBMWPWPTSNO-UHFFFAOYSA-N	CN1CCN(CC1)C(=O)C2=CC=C(S2)c4ccc3c(C=O)c(O)ccc3c4	IRE1 protein kinase inhibitor	ERN1	54.9	0.0
1989	HTTLBYITFHMYFK-UHFFFAOYSA-N	O=C1OC(=Nc2ccccc12)c3ccccc3	Elastase inhibitor	CELA1	69.7	0.0
1990	RWQUSQUPWBEBAN-UHFFFAOYSA-N	NC2=Nc1ccc(cc1S2)C4C=CN(CC3CC3)C(=O)C=4	PI4KA gene inhibitor	PI4KA	59.4	0.0
1991	CXHHBESKHSJGOL-UHFFFAOYSA-N	CC1(CC1)C6C=C(NC(=O)N3C=Cc2cc(ccc23)Oc5ncnc4CNCCc45)NN=6	VEGFR-2 (FLK-1/KDR) Inhibitors	KDR	65.8	0.0
1992	VZXMZMJSGLFKQI-ABVWVHJUSA-N	OC(=O)[C@H]1CN(C/C=C/P(O)(O)=O)CCN1	NMDA Antagonists	GRIN1	62.0	0.0
1993	WSUXACNDZSQZBC-IERDGZPVSA-N	O=C(Nc1ccc(cc1)C(=O)N3CCC[C@H]2CCCC[C@@H]23)c4ccc(F)cc4	11-beta-Hydroxysteroid Dehydrogenase Type 1 (11beta-HSD1) Inhibitors	HSD11B1	68.2	0.0
1994	VWWVDRUMIVMLNJ-HNNXBMFYSA-N	CCCN4C(NC(=O)[C@H]1CCCN(C1)c2cnccn2)=Nc3ccccc34	Selective allosteric inhibitor for HSPA1A/Hsp70i	HSPA1A	77.3	0.0
1995	ZGSHVWAJDGRIKT-OALUTQOASA-N	CC(C)CC@HC(=O)NC1(CCCC1)C(=O)NC@@HC(O)=O	Endothelin-Converting Enzyme (ECE) Inhibitors	ECE1,ECE2	60.6	0.0
1996	XMXMKWBRPQAPEB-FMIVXFBMSA-N	C/C(=Cccc(Cc1cccnc1)cc2)/C(O)=O	Thromboxane Synthase Inhibitors	TBXAS1	75.1	0.0
1997	YHXISWVBGDMDLQ-UHFFFAOYSA-N	O=C(NCCN1CCOCC1)c2ccc(Cl)cc2	MAO-A Inhibitors	MAOA	80.7	0.0
1998	QORLMYYHZLDYOR-UHFFFAOYSA-N	CCOC(=O)C1N=CN3C=1CN(C)C(=O)c2cc(Cl)ccc23	Ligand of the GABAA receptor subtypes;Negative allosteric modulator of GABAA	GABRA1,GABRA2,GABRA3,GABRA5,GABRA6,GABRB3,GABRG2	60.4	0.0
1999	FKCMADOPPWWGNZ-YUMQZZPRSA-N	CC(C)C@HC(=O)N1CCC[C@H]1B(O)O	Dipeptidyl Peptidase II (DPPII;DPP2;DPP7) Inhibitors;Dipeptidyl Peptidase IV (CD26;DPP-IV;DP-IV) Inhibitors;Dipeptidyl Peptidase IX (DPP9;DPRP2) Inhibitors;Dipeptidyl Peptidase VIII (DPP8) Inhibitors;Fibroblast Activation Protein-alpha (FAPalpha) Inhibitors	DPP7,DPP8,DPP9	65.0	0.0
2000	WUPXZZWTHIZICK-UHFFFAOYSA-N	COc1cccc(c1)C4=CN(c3ccc(CCN2CCC(O)CC2)cc3)c5ncnc(N)c45	Src Kinase Inhibitors	SRC	66.2	0.0
2001	NGNALWDRPKNJGR-UHFFFAOYSA-N	OC(=O)C3=CCCN(CCON=C(c1ccccc1)c2ccccc2)C3	GAT-1 Inhibitors	SLC6A12	73.6	0.0
2002	UTZAFVPPWUIPBH-QSLRECBCSA-N	C/C=C/C(=O)N2C@@HCOC2=O	RKIP-RAF1 interaction inhibitor	PEBP1	82.6	0.0
2003	KPYSYYIEGFHWSV-UHFFFAOYSA-N	NCC(CC(O)=O)c1ccc(Cl)cc1	GABA(B) Agonists	GABBR1,GABBR2	72.0	0.0
2004	SGPMJRPYYIJZPC-JYAZKYGWSA-N	CCC@H C@HC(=O)NCC(=O)NC@@HC(=O)NC@@HC(N)=O	F2RL1 agonist	F2RL1	60.3	0.0
2005	RCEFMOGVOYEGJN-UHFFFAOYSA-N	[O-][N+](=O)c1cccc(c1)C2=CCN(C(=O)N2)c3ccccc3O	TRPA1 Agonists;TRPM8 agonist;Induction of Brown Adipose Tissue (BAT) thermogenesis	TRPA1,TRPM8	49.3	0.4
2006	ZCQOSCDABPVAFB-UHFFFAOYSA-N	OC(=O)c1ccccc1Nc3ccc(CCc2ccc(Cl)c(Cl)c2)cc3	Voltage-Gated K(V)11.1 (erg1) Channel Activators;Antiamyloidogenic Agents	KCNH2	54.4	0.0
2007	YKROJXPZFTZLDK-UHFFFAOYSA-N	CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(C(O)=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C	LDL Antioxidants	ABCA1	65.7	0.0
2008	RZTAMFZIAATZDJ-UHFFFAOYSA-N	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c2cccc(Cl)c2Cl	Calcium Channel Blockers	CACNA1C,CACNA1D,CACNA1S,CACNA1A,CACNA1E,CACNB1,CACNB4,CACNG1	72.2	0.0
2009	FAEKWTJYAYMJKF-QHCPKHFHSA-N	CCOc3cc(CC(=O)NC@@Hc1ccccc1N2CCCCC2)ccc3C(O)=O	Insulin Secretagogues	ABCC8	75.1	0.0
2010	MXYUKLILVYORSK-HBMCJLEFSA-N	CN2C@HCCC[C@@H]2CC(=O)c3ccccc3	Dopamine Receptor Modulators;alpha4beta2 nicotinic acid receptor partial agonist	CHRNA4,CHRNB2,SLC18A2	55.4	0.0
2011	LCNDUGHNYMJGIW-UHFFFAOYSA-N	CN2C(=O)C1C(=NOC=1C=C2c3ccccc3)c4ccccc4	mgluR7 Antagonists	GRM7	41.7	1.5
2012	PYKJFEPAUKAXNN-UHFFFAOYSA-N	CC2N=C1C(=CC=CN1C=2CC#N)OCc3ccccc3	Reversible H+/K+-ATPase Inhibitors	ATP4A,ATP4B	48.6	0.0
2013	IIBYAHWJQTYFKB-UHFFFAOYSA-N	CC(C)(Oc2ccc(CCNC(=O)c1ccc(Cl)cc1)cc2)C(O)=O	11-beta-Hydroxysteroid Dehydrogenase Type 1 (11beta-HSD1) Inhibitors;HSD11B1 Expression Inhibitors;PPARalpha Agonists;PPARdelta Agonists;PPARgamma Agonists	HSD11B1,PPARA,PPARD,PPARG	69.6	0.0
2014	KLSRELDSEJWOAS-UHFFFAOYSA-N	CN1CCN(C(=O)C1)c3ccc(NCCNc2ccc(c(N)n2)N+=O)nc3c4ccc(Cl)cc4Cl		GSK3B	77.7	0.0
2015	QDKLRKZQSOQWJQ-SMDXAGPFSA-N	CC(=C)C@@HC[C@]13CC@@HC(C)(C)C@(C1=O)C(=O)C(C(=O)c2cc(O)c(O)cc2)=C3O	“Apoptosis Inducers;Histone N-Acetyltransferase (HAT) Inhibitors;Antioxidants”;Apoptosis Inducers;Histone N-Acetyltransferase (HAT) Inhibitors;Antioxidants	HAT1	64.4	0.0
2016	GSCPDZHWVNUUFI-UHFFFAOYSA-N	NC(=O)c1cccc(N)c1	NAD+ ADP-Ribosyltransferase (poly(ADP-ribose)polymerase;PARP) Inhibitors;Free Radical Scavengers	PARP1	76.6	0.0
2017	QQHMKNYGKVVGCZ-UHFFFAOYSA-N	N=C1CCCN1CC2NC(=O)NC(=O)C=2Cl	Thymidine Phosphorylase Inhibitors	TYMP	59.8	0.0
2018	QUSLYAPLTMMCFE-UHFFFAOYSA-N	CC(C)N5Cc1cc(ccc1N(CCN2CCC(=CC2)C3=CNc4cc(F)ccc34)S5(=O)=O)S(C)(=O)=O	5-HT1B Antagonists;5-HT1D Antagonists;5-HT2A Antagonists;5-HT2B Antagonists;5-HT Reuptake Inhibitors	HTR1B,HTR1D,HTR2A,HTR2B	63.2	0.0
2019	UXOWGYHJODZGMF-QORCZRPOSA-N	COCCCOc1cc(CC@@HC(C)C)ccc1OC	Renin Inhibitors	REN	67.6	0.0
2020	CHAYRPTYNSHELC-JCYRPKCISA-N	CCO[C@@H]1CCC@@(CC1)C(=O)NC@@HC(=O)NCc3ccccc3	MMP-9 (Gelatinase B) Inhibitors	MMP9	62.1	0.0
2021	DUIHHZKTCSNTGM-UHFFFAOYSA-N	CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3ccccc3	ATR gene inhibitor	ATR,ATRIP	69.9	0.0
2022	KMKBEESNZAPKMP-UHFFFAOYSA-N	Cc3c(cc2CC(C1CCCC1)C(=O)c2c3C)OCc4cccc(c4)c5ccc(cc5)C(O)=O	mgluR2 Positive Allosteric Modulator;GRM2 agonist	GRM2	64.5	0.0
2023	PZRHRDRVRGEVNW-UHFFFAOYSA-N	CC1NC(=O)C(C#N)=CC=1c2ccncc2	Phosphodiesterase III Inhibitors	PDE3A,PDE3B,ENPP3	53.4	0.0
2024	BHCJHYIMNHXLOM-WVDRJWPYSA-N	CN(C@H/C=C/C(=O)N[C@@H]2CCCCNC2=O)C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F	Tachykinin NK1 Antagonists;Tachykinin NK2 Antagonists	TACR2,TACR1	63.2	0.0
2025	IWCWQNVIUXZOMJ-MISYRCLQSA-N	CC(C)c3cc2CC[C@H]1C@@(CCC[C@]1(C)c2cc3S(O)(=O)=O)C(O)=O	Urease Inhibitors;Mucin Production, Enhancers	NOXO1	69.5	0.0
2026	JLCDKDGHTWGGQM-UHFFFAOYSA-N	CC(Cc1ccccc1)NCc2ccccc2		FARS2	76.0	0.0
2027	ZUOMBFMTDPEMAZ-UHFFFAOYSA-N	CCCNc1ccc(cn1)C(O)=O	GPR109A agonist	HCAR2	66.9	0.0
2028	IDBCUMFOZBUJCL-UHFFFAOYSA-N	Cc1cc(ccc1N)C3=Nc2ccccc2S3	Aryl Hydrocarbon Receptor (AhR) Agonists	AHR	60.4	0.0
2029	GFXMFSCCEVADLF-UHFFFAOYSA-N	CC(=O)NC2=NC=C(SCC1=NC=C(O1)C(C)(C)C)S2	CDK2/Cyclin E Inhibitors	CCNE1,CDK2,CCNB2,CCNE2	46.3	0.0
2030	UIURJGHFUQVQKB-UHFFFAOYSA-N	COc1cc(ccc1Nc3ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC(C)C)n3)N4CCN(C)CC4	Focal Adhesion Kinase (FAK) Inhibitors	PTK2	76.7	0.0
2031	QBNZBMVRFYREHK-UHFFFAOYSA-N	COc1ccc(cc1)C2CC(=NN2c3ccc(cc3)S(N)(=O)=O)c4ccccc4	CDC42 Rho GTPase inhibitor	CDC42	86.1	0.0
2032	SHLJSRZKHPHFBY-XYPYZODXSA-N	NC(=O)c1nc(nc2c1NC(=O)N2[C@@H]3CCC@@HCC3)c4cccnc4	IKK-2 (IKK-beta) Inhibitors;;Mammalian Target of Rapamycin (mTOR;FRAP1) Inhibitors	MTOR,IKBKB	66.6	0.0
2033	ULFUJLFTRWWLPO-UHFFFAOYSA-N	CCOC(=O)C2=C(C)NC1CC(C)(C)CC(=O)C=1C2c3ccc(cc3)c4ccccc4	TGFBR2 degrador	TGFBR2	55.2	0.0
2034	FBOZXECLQNJBKD-ZDUSSCGKSA-N	CN(Cc2cnc1nc(N)nc(N)c1n2)c3ccc(cc3)C(=O)NC@@HC(O)=O	Folate Antagonists;Dihydrofolate Reductase (DHFR) Inhibitors	DHFR,FOLR1	70.0	0.0
2035	CURUTKGFNZGFSE-UHFFFAOYSA-N	CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2	Muscarinic M1 Antagonists	CHRM1	51.2	0.0
2036	CLGRAWDGLMENOD-UHFFFAOYSA-N	CC(C)(O)C(=O)N1CCN(CC1)c2ccc(c(c2)C3C(=O)NC(=O)C=3C4=CNc5ccccc45)C(F)(F)F	Jak3 tyrosine kinase inhibitor	GSK3B,JAK3,PRKCA	66.1	0.0
2037	OVJDNZFLEREPKG-VPMCBBNJSA-N	CC[C@H]6NC(=O)CNC(=O)C@HNC(=O)C@HNC(=O)C5=CSC(=N5)C@@HNC(=O)CN(C)C(=O)C(=C)NC6=O	Inhibitor of mitochondrial translation	GFM1	62.3	0.0
2038	NTJOBXMMWNYJFB-UHFFFAOYSA-N	CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)S(=O)(=O)CC	Dopamine D2 Antagonists;Dopamine D3 Antagonists	DRD2,DRD3	56.4	0.0
2039	LOUPRKONTZGTKE-LHHVKLHASA-N	C=C[C@H]1CN2CC[C@H]1C[C@@H]2C@@Hc3ccnc4ccc(cc34)OC	P-Glycoprotein (MDR-1) Inhibitors;Sodium channel inhibitor	CYP2D6,CYP3A4,ABCB1,SCN1A,SCN2A	76.8	0.0
2040	AIONOLUJZLIMTK-AWEZNQCLSA-N	COc1ccc(cc1O)[C@@H]3CC(=O)c2c(O)cc(O)cc2O3	Lipid Lowering Agents;Antioxidants;Triglyceride Lowering Agents;Cytochrome P450 CYP1B1 Inhibitors;TRPM3 Antagonists	CYP1B1,TRPM3	65.9	0.0
2041	DOBMPNYZJYQDGZ-UHFFFAOYSA-N	OC3=C(CC2C(=O)Oc1ccccc1C=2O)C(=O)Oc4ccccc34	NADPH Quinone Oxidoreductase 1 (NQO1) Inhibitors;Anticoagulant;Vitamin K Epoxide Reductase (VKER, VKOR) Inhibitors	NQO1,VKORC1	70.3	0.0
2042	QWQOWMCNZNPRMC-UHFFFAOYSA-N	CC1=CN(C=N1)c2cc(cc(c2)C(=O)Nc3ccc(C)c(c3)Nc4nccc(n4)c5cccnc5)C(F)(F)F	Abl Kinase Inhibitors;Bcr-Abl Kinase Inhibitors;Inhibitors of Signal Transduction Pathways	ABL1	78.3	0.0
2043	XZVPTVGMYKLOAB-HEAIWPOISA-N	CCOC(=O)C(O)C(O)C(Cc1ccc(cc1)c2cc(Cl)cc(Cl)c2)NC(=O)C@HN	Ubiquitin-Conjugating Enzyme E2 R1 (CDC34) Inhibitors	CDC34	62.8	0.0
2044	KNLROUBMVYVLGX-UHFFFAOYSA-N	CCOC(=O)C2=CNc3ncnc(c1cc(ccc1F)NC(=O)C=C)c23	irreversible covalent inhibitor of JAK3	JAK3	56.2	0.0
2045	ZVPDNRVYHLRXLX-UHFFFAOYSA-N	Cc1ccc(cc1)C2=NN(c3ncnc(N)c23)C(C)(C)C	Apoptosis Inducers;Src Kinase Inhibitors;Inhibitors of Signal Transduction Pathways;Abl Kinase Inhibitors;“Apoptosis Inducers;Src Kinase Inhibitors;Inhibitors of Signal Transduction Pathways;Abl Kinase Inhibitors”	ABL1,FYN,HCK,SRC,ABL2	55.3	0.0
2046	CKLGZXFOLMHCMC-UHFFFAOYSA-N	COc3ccc(CN2C(=O)C(=O)c1cc(ccc12)OC(F)(F)F)cc3	M5 positive allosteric modulator	CHRM5	70.1	0.0
2047	XSYJUVKQRPLTAU-BKMGADMVSA-N	COC@HC(=O)N[C@H]1CCC@HOC(=O)C2CCCCC2	Methionine Aminopeptidase-1 (MetAP1) Inhibitors;Methionine Aminopeptidase-2 (MetAP2) Inhibitors	METAP2,METAP1	59.3	0.0
2048	KHEDUPJKNPEZBB-UHFFFAOYSA-N	O=C(Nc1ccccc1)C2C(=O)NC(=O)NC=2Nc3ccccc3	SAPK1b (JNK3) Inhibitors	MAPK10	59.7	0.0
2049	VSWPGAIWKHPTKX-UHFFFAOYSA-N	CC3SC=C4C(=O)Nc1ccccc1N(C(=O)CN2CCN(C)CC2)C=34	CHRM1 antagonist	CHRM1	70.6	0.0
2050	YYTHPXHGWSAKIZ-UHFFFAOYSA-N	Clc1ccc(cc1)C3=CSC(NN=C2CCCC2)=N3	Histone N-Acetyltransferase (HAT) Inhibitors	KAT2A,HAT1	64.2	0.0
2051	ONNGKMAEIWXVBI-UHFFFAOYSA-N	OC(CNCCc1ccc(cc1)OCCCCc2ccccc2)c3ccc(O)c4NC(=O)Sc34	beta2-Adrenoceptor Agonists	ADRB2	74.8	0.0
2052	IXEPQJQQSLMESJ-UHFFFAOYSA-N	C(CNCc1ccc(cc1)c2ccccn2)NCc3ccc(cc3)c4ccccn4	FBXO3 gene inhibitor	FBXO3	70.0	0.0
2053	WGGYUVUKVGFUEL-QHCPKHFHSA-N	CC(C)C(=O)N1CCN(CC1)c2nc(cc(n2)C(=O)NCC@HCN4CCc3ccccc3C4)NC5COC5	PRMT5 inhibitor	PRMT5	60.3	0.0
2054	JJEXWPHPFZLTCU-UHFFFAOYSA-N	O=C4Nc3ccc(C#CCN2CCC(Cc1ccccc1)CC2)cc3N4	NR2B Antagonists	GRIN2B	70.7	0.0
2055	XIFVEJXUSTTZKD-UHFFFAOYSA-N	CC1C=C(C)N(N=1)c2nc(C)cc(O)n2	“Divalent Metal Transporter 1 (DMT1; DCT1; Nramp2) Inhibitors”	SLC11A2	68.3	0.0
2056	PQUGCKBLVKJMNT-UHFFFAOYSA-N	COc1ccc(cc1)N2N=C(C=C2c3ccc(Cl)cc3)C(F)(F)F	Cyclooxygenase-1 Inhibitors;Non-Steroidal Antiinflammatory Drugs	PTGS1,PTGS2	73.4	0.0
2057	GMJJUIPOBZLSRJ-MRXNPFEDSA-N	C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4NC=Cc34)C5(CCOCC5)S(C)(=O)=O	ATR gene inhibitor;Chemosensitizer;DNA damage reversal pathway modulator	ATR	61.2	0.0
2058	PKXWXXPNHIWQHW-RCBQFDQVSA-N	CC(C)C@HC(=O)NC@@HC(=O)N[C@@H]1C(=O)N(C)CCc2ccccc12	gamma-Secretase Inhibitors;Antiamyloidogenic Agents	PSEN1,PSEN2,APH1A,PSENEN,APH1B	63.5	0.0
2059	UBHJFPVTEATUFS-UHFFFAOYSA-N	COc1cc(cc(c1)C(=O)Nc2ccc(Cl)c(c2)C4Nc3cc(ccc3N=4)N(C)C)OC	Hedgehog Signaling Inhibitors	SHH,SMO,IHH,DHH	69.4	0.0
2060	UEMQPCYDWCSVCU-UHFFFAOYSA-N	COc1cc(C#N)ccc1S(=O)(=O)Nc3ccc2c(C=C(C)C(=O)N2C)c3	BRPFs;Bromodomain inhibitor	BRPF1,BRD1,BRPF3	65.5	0.0
2061	MUCVVURUYXBTPX-UHFFFAOYSA-N	O=C4NC3=C(CC1NN=NN=1)c2ccccc2N3c5ccccc45	NAD+ ADP-Ribosyltransferase (poly(ADP-ribose)polymerase\| PARP) Inhibitors	PARP1	68.7	0.0
2062	XAMYAYIMCKELIP-FQEVSTJZSA-N	CCCCCCCCC@HC(=O)Nc1c(nc(C)cc1SC)SC	SOAT-1 inhibitor	ACAT1,ACAT2,SOAT1,SOAT2	67.3	0.0
2063	PPLNRTPNYCWODC-UHFFFAOYSA-N	Oc3cc2Nc1ccccc1c2cc3C(=O)Nc4ccc(Cl)cc4	Carboxylesterase Inhibitors	CES2	35.9	1.5
2064	SHHUPGSHGSNPDB-UHFFFAOYSA-N	O=C(COc1ccc(cc1)C(=O)c2ccccc2)NC4CCN(Cc3ccccc3)CC4	Adiponectin Receptor 1 (ADIPOR1) and Adiponectin Receptor 2 (ADIPOR2) Agonist.	ADIPOR1,ADIPOR2	64.1	0.0
2065	LCQLHJZYVOQKHU-VKHMYHEASA-N	NC(=O)NC@@HC(O)=O	Carbamoyl Phosphate Synthetase 1 (CPS1) Activators	CPS1	61.4	0.0
2066	TWAWPCMBTNHLQB-CONSDPRKSA-N	CN(Cc1ccccc1)C(=O)C@HN(C)C(=O)[C@@H]4CCCN4C6Nc5ccccc5C(=O)N=6	Tachykinin NK1 Antagonists	TACR1	53.7	0.0
2067	OIRDTQYFTABQOQ-KQYNXXCUSA-N	Nc1ncnc2c1N=CN2[C@@H]3OC@H C@@H[C@H]3O	Adenosine Receptor Agonists	ADORA1,ADORA2A,ADORA2B,ADORA3	75.5	0.0
2068	AMAJXAHZCGMNST-UHFFFAOYSA-N	CC2C(=O)OC3=CC1=CC(O)C(O)C(C)C1(C)CC=23	Progesterone Receptor Antagonists	PGR	86.6	0.0
2069	XGUFMAUYGBDFJS-PTRLVYDZSA-N	C[C@@H]2CCC1C(C)(C)C@H C@HC[C@]1(C)[C@@]24Cc3c(O)cc(C=O)c(C(O)=O)c3O4	Complement Inhibitors	C3	65.5	0.0
2070	JMBODOHYRWZQEW-UHFFFAOYSA-N	CC1(CCN(C1=O)c2ccc(Cl)cc2)Nc3ccc(cc3)C(=O)NO		HDAC6	57.2	0.0
2071	FZZIIAUJWUWYCF-UHFFFAOYSA-N	Cc1ccc(cc1C)N2CC(=O)N(C2=O)S(=O)(=O)c3ccc(Cl)cc3	Known Chymase inhibitor	CMA1	53.7	0.0
2072	XEAOPVUAMONVLA-QGZVFWFLSA-N	NC(=O)C@@HN(Cc1ccc(cc1F)C2N=CON=2)S(=O)(=O)c3ccc(Cl)cc3	gamma-Secretase Inhibitors	PSEN1,PSEN2,APH1A,PSENEN,APH1B	75.0	0.0
2073	YVPGZQLRPAGKLA-UHFFFAOYSA-N	Cc1cc(ccc1N2C(CCC(O)=O)=CC=C2c3ccc(cc3)N4C=CN=C4)C(N)=O	Alcohol Dehydrogenase class-3 (GSNOR;ADH5) Inhibitors	ADH5	65.3	0.0
2074	AUGQEEXBDZWUJY-NMAPUUFXSA-N	CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]3C@H C@@H[C@@]2(C)[C@]34CO4	Apoptosis Inducers;Translation inhibitor;SGLT-1 expression Inhibitors	SLC5A1	72.4	0.0
2075	GHVMTHKJUAOZJP-CGTJXYLNSA-N	CNC(=O)C@@HC(C)(C)C	ADAM10 gene inhibitor	ADAM10	69.7	0.0
2076	QOECJCJVIMVJGX-UHFFFAOYSA-N	COc3cc2c(NC1CCN(CC1)C(C)C)nc(nc2cc3OCCCN4CCCC4)C5CCCCC5	EHMT1/2;Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (EHMT2\| G9a) Inhibitors	EHMT2,EHMT1	40.0	0.4
2077	YUTLWCQIOXIPAP-UHFFFAOYSA-N	COc1ccccc1c3cc(Nc2ccc(C)c(c2)NS(C)(=O)=O)ncn3	CDK inhibitor	CDK2,CCNA1	78.9	0.0
2078	QMCXVSJLYBVIHV-VXGBXAGGSA-N	C[C@@H]1CC(CC@@HN1)Nc2nccc(n2)C3=CNc4c(F)cccc34	IKBKB inhibitor	IKBKB	40.6	1.4
2079	WJBLNOPPDWQMCH-MBPVOVBZSA-N	C=C1CC[C@@]2(O)[C@H]3Cc6ccc(O)c5O[C@@H]1[C@]2(CCN3CC4CC4)c56	kappa-Opioid Antagonists	OPRD1,OPRK1	64.8	0.0
2080	ZNXOKLWCOWOECF-UHFFFAOYSA-N	COc1cccc(c1)Oc3c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc3OCCO	Endothelin Receptor Antagonists	EDNRA,EDNRB	73.8	0.0
2081	GHASVSINZRGABV-UHFFFAOYSA-N	O=C1NC=C(F)C(=O)N1	thymidylate synthase	TYMS	75.2	0.0
2082	NSQNZEUFHPTJME-UHFFFAOYSA-N	NS(=O)(=O)c1ccc(cc1)N2N=C(C=C2c3ccc(Cl)cc3)C(F)(F)F	Cyclooxygenase-2 Inhibitors	SC5D	68.5	0.0
2083	RQFYFNAGNBUGFC-UHFFFAOYSA-N	COc1ccc(cc1Cl)C2OC=NC=2C(=O)NCCCN3C=NC=N3	GSK3a/b inhibitor	GSK3B,GSK3A	86.5	0.0
2084	DVJAAHPCJYIXDE-VOQZNFBZSA-N	CC(C)CC@HC(O)=O	Apelin receptor agonist	APLNR	65.0	0.0
2085	XZZOJFOFCDHYRX-UHFFFAOYSA-N	CN1CC2(C1)CNC(=O)C4=C2NC5c3cc(ncc3CCC4=5)c6ccccc6F	MAPKAP-K2 (MK2) Inhibitors	MAPKAPK2	63.0	0.0
2086	FYPMFJGVHOHGLL-UHFFFAOYSA-N	CC(C)(C)c1cc(cc(c1O)C(C)(C)C)SC(C)(C)Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C	Antioxidants;ABCA1-mediated cellular lipid efflux inhibitor;Serine Protease Hepsin Inhibitors	ABCA1,HPN	67.1	0.0
2087	INASOKQDNHHMRE-UHFFFAOYSA-N	CC(C)OC(=O)C2=CN(CC(C)(C)C3c1ccccc1NC2=3)C(=O)c4ccc(F)c(F)c4	Farnesoid X Receptor (FXR) Agonists	NR1H4	76.5	0.0
2088	UVIQSJCZCSLXRZ-UBUQANBQSA-N	CC(=O)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@@H]3[C@@H]2CC[C@]4(C)C(=CC[C@@H]34)c5cccnc5	Androgen Biosynthesis Inhibitors;Cytochrome P450 CYP17 (17alpha-Hydroxylase/C17-20 Lyase) Inhibitors	CYP17A1	66.9	0.0
2089	APSUXPSYBJVPPS-YAUKWVCOSA-N	Oc2ccc3C[C@H]%12N(CC1CC1)CC[C@@]4%13C@@HC%11NC5=C(C[C@@]6(O)[C@H]7Cc%10ccc(O)c9O[C@@H]5[C@]6(CCN7CC8CC8)c9%10)C=%11C[C@@]%12%13O	kappa-Opioid Antagonists	OPRK1	59.0	0.0
2090	MVSJKTQQXQNEHK-PXLXIMEGSA-N	Oc3ccc(/C=N/N(Cc1ccccc1)Cc2ccccc2)cc3	Glucose-6-phosphatase Inhibitors	G6PC1,G6PC2,G6PC3	57.9	0.0
2091	ADZBMFGQQWPHMJ-WMLDXEAASA-N	CNC(=O)c1cc(ccn1)Oc4ccc3N=C(N[C@H]2CCCC[C@H]2O)Sc3c4	CSF1R gene antagonist	CSF1R	55.4	0.0
2092	DPNOTBLPQOITGU-LDDQNKHRSA-N	CCCCCC@H/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(O)=O		PTGER2	60.2	0.0
2093	USEMRPYUFJNFQN-UHFFFAOYSA-N	CC1C=C(C)N(N=1)c3nc(C)cc(NC2CCCCC2)n3	Small Conductance SK(Ca) 2.3 (SK3, SKCa3, hKCa3) Channel Activators	KCNN2,KCNN3	64.4	0.0
2094	NTAVPKUNVZRIQP-ICSRJNTNSA-N	CC1=CC(C)=NN1c2cc(ccn2)C3=CN=C4C=CC(=CN34)N[C@H]5CCCC@HC5	Activin Receptor Like Kinase 5 (ALK5 TbetaR-I) Inhibitors	TGFBR1	60.1	0.0
2095	XRASPMIURGNCCH-UHFFFAOYSA-N	OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O	Angiogenesis Inhibitors	FDPS	62.0	0.0
2096	JAHGNOXPMXOEJS-BSPLYONXSA-N	CC(C)C(=C)CCC@@H[C@H]1CC[C@@H]4[C@]1(C)CC@@H[C@@]25C[C@@]23C(=O)CC@H C@@(C(O)=O)[C@@H]3C(=O)C[C@]45O	Cholesterol synthesis inhibitor	NSDHL	73.6	0.0
2097	DDKGKOOLFLYZDL-UHFFFAOYSA-N	Oc1ccc2c(=O)c(coc2c1)c3ccc(O)c(O)c3	Macrophage Migration Inhibitory Factor (MIF) Inhibitors;Tyrosinase Inhibitors;Melanin Inhibitors	MIF,TYR	56.2	0.0
2098	IKMDFBPHZNJCSN-UHFFFAOYSA-N	Oc1cc(cc(O)c1O)C3Oc2cc(O)cc(O)c2C(=O)C=3O	Androgen Receptor Ligands;Cytochrome P450 CYP3A4 Inhibitors;Antioxidants	AR,CYP3A4	80.0	0.0
2099	TXEBNKKOLVBTFK-UHFFFAOYSA-N	C=CC(=O)Nc1cccc(C)c1Nc3ncc2cc(ccc2n3)c4c(Cl)c(cc(OC)c4Cl)OC	FGFR4 inhibior	FGFR4	59.0	0.0
2100	BGDKAVGWHJFAGW-UHFFFAOYSA-N	CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2	CHRM4 antagonist;Anticholinergics;CHRM4 Antagonists	CHRM4	65.6	0.0
2101	VHBFFQKBGNRLFZ-UHFFFAOYSA-N	O=C1C=C(Oc2ccccc12)c3ccccc3	Cytochrome P450 CYP1A1 Inhibitors	CYP1A1	73.1	0.0
2102	ANDGGVOPIJEHOF-UHFFFAOYSA-N	ONC(=O)c4cnc(NCC1CCCN(C1)S(=O)(=O)c3ccc2ccccc2c3)nc4	AMPA Receptor Modulators	GRIA1,GRIA2,GRIA3,GRIA4	65.0	0.0
2103	DWIYBCKFYUQVLU-UHFFFAOYSA-N	N#Cc1ccc(cc1)c2ccc(cc2)OCCCCCCC(=O)NO	TNF-alpha Production Inhibitors	HDAC9,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	55.4	0.0
2104	PAJMKGZZBBTTOY-ZFORQUDYSA-N	CCCCCC@HCC[C@H]2C@HC[C@@H]3Cc1c(cccc1C[C@H]23)OCC(O)=O	Prostacyclin Analogs	PTGIR	60.1	0.0
2105	QVZCXCJXTMIDME-UHFFFAOYSA-N	COc1cc(cc(OC)c1OC)C(=O)OCCCN3CCCN(CCCOC(=O)c2cc(OC)c(OC)c(c2)OC)CC3	Adenosine Reuptake Inhibitor	SLC29A1,SLC29A2	66.7	0.0
2106	MZKQCJZDYJDDML-WNJJXGMVSA-N	Cc1ccc(cc1C(F)(F)F)NC(=O)[C@H]3CCCN(C(=O)c2ccccc2Cl)[C@H]3c4ccc(cc4)NC5CCCC5	C5a Antagonists	C5AR1	66.4	0.0
2107	XONOYNOZMFMROO-UHFFFAOYSA-N	N#CC3C=C(c1ccccc1F)C2=NN=CN2C=3NCC4=CC=CO4	PRC2/EED;EED gene inhibitor	EED	77.2	0.0
2108	LBDOGIZEEBHJSE-UHFFFAOYSA-N	CC1=CC=C(C)N1c2ccc(O)c(c2)C(O)=O	Pin1 Inhibitors	PIN1	68.9	0.0
2109	ZWUKNHQASDKHCT-LLVKDONJSA-N	COC(=O)c1ccc(NC(=O)C@@(O)C(F)(F)F)c(Cl)c1	Pyruvate Dehydrogenase Kinase (PDHK;PDK) Inhibitors	PDK2,PDK3,PDK4	70.6	0.0
2110	UYJZZVDLGDDTCL-UHFFFAOYSA-N	CN(C)CC(=O)Nc3ccc2NC(=O)c1ccccc1c2c3	NAD+ ADP-Ribosyltransferase (poly(ADP-ribose)polymerase PARP) Inhibitors;poly(ADP-ribose) Glycohydrolase (PARG) Inhibitors	PARP1,P2RY12	59.6	0.0
2111	UTOXGQNLFXWCMS-QGZVFWFLSA-N	CS(=O)(=O)N1CCC(CC1)C2=NOC(=N2)C@HCC(=O)NO	Procollagen C-Proteinase Inhibitors	BMP1	27.7	5.6
2112	NVYQUIXKTUPQLY-VIFPVBQESA-N	CNC(=O)C@HNC(=O)NC2=NN=C(S)S2		MMP11,MMP14,MMP15,MMP16,MMP17,MMP19,MMP23A,MMP20,MMP27,MMP28,MMP21	62.6	0.0
2113	XQVVPGYIWAGRNI-JOCHJYFZSA-N	CC[C@@H]4C(=O)N(C)c3cnc(Nc1ccc(cc1OC)C(=O)NC2CCN(C)CC2)nc3N4C5CCCC5	Antimitotic Drugs;Polo-like Kinase-1 (Plk-1) Inhibitors	PLK1,BRD4	45.6	1.5
2114	URUHKHGBRNTPGA-UHFFFAOYSA-N	Nc1cc(nc2ccccc12)c3ccccc3	N-Type Calcium Channel (Ca(v) 2.2) Blockers	CACNA1B	53.3	0.0
2115	MQZNUFXSYVZICW-UHFFFAOYSA-N	CCCN(CC1CC1)c2nc(C)nc3c2C(C)=C(C)N3C4=C(C)C=C(C)C5=NSN=C45	CRF1 Antagonists	CRHR1	66.1	0.0
2116	GEWCGOGVWLUKRX-LOACHALJSA-N	CC(C)CC@HC(N)=O	Collagenase Inhibitors	MMP11,MMP14,MMP15,MMP16,MMP17,MMP19,MMP23A,MMP20,MMP27,MMP28,MMP21	56.1	0.0
2117	MPUQHZXIXSTTDU-QXGSTGNESA-N	NS(=O)(=O)OC[C@@H]1CC@HN5C=Cc4c(N[C@H]2CCc3ccccc23)ncnc45	NEDD8-Activating Enzyme (NAE) Inhibitors	NAE1,UBA3	40.8	2.5
2118	YFDSDRDMDDGDFC-HOQQKOLYSA-N	CC(C)CC@H C@H C@HNC(=O)C@HNC(=O)C@HCS(=O)(=O)N4CCN(C)CC4	Renin Inhibitors	REN	63.5	0.0
2119	GKTWGGQPFAXNFI-UHFFFAOYSA-N	COC(=O)C(c1ccccc1Cl)N3CCC2SC=CC=2C3	P2RY12 antagonist	P2RY12	60.3	0.0
2120	WTDRDQBEARUVNC-LURJTMIESA-N	NC@@HC(O)=O	Dopamine Precursors	DRD1,DRD2,DRD3,DRD4,DRD5	59.3	0.0
2121	AOJJSUZBOXZQNB-TZSSRYMLSA-N	COc1cccc2C(=O)c5c(C(=O)c12)c(O)c3c(CC@(C[C@@H]3O[C@H]4CC@H C@H C@HO4)C(=O)CO)c5O	Topoisomerase II modulator;DNA intercalator	TOP2A	58.4	0.0
2122	JOOXLOJCABQBSG-UHFFFAOYSA-N	Cc3cnc(Nc1ccc(cc1)OCCN2CCCC2)nc3Nc4cccc(c4)S(=O)(=O)NC(C)(C)C	Jak2 Inhibitors;Flt3 (FLK2/STK1) Inhibitors	FLT3,JAK2,BRD4	60.5	0.0
2123	CHILCFMQWMQVAL-UHFFFAOYSA-N	Oc1ccc(Cl)cc1C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F	IKK-2 (IKK-beta) Inhibitors;NF-kappaB (NFKB) Activation Inhibitors	IKBKB	13.6	9.8
2124	NEQSWPCDHDQINX-MRXNPFEDSA-N	CS(=O)(=O)c1ccc(cc1)C@@HC(=O)NC3=NC=CS3	Glucokinase Activators;Glucose Lowering Agents	GCK	54.1	0.0
2125	RDALZZCKQFLGJP-UHFFFAOYSA-N	CC2=Cc1c(cccc1N2c5nc3CCOCc3c(NCc4ccccc4)n5)C(N)=O	p97 AAA ATPase inhibitor	VCP	16.3	12.3
2126	XCCTYIAWTASOJW-XVFCMESISA-N	O[C@H]1C@@H C@@HN2C=CC(=O)NC2=O	P2Y6 purinoceptor antagonist	P2RY6	62.1	0.0
2127	FHBANDDJQJAZOQ-CQSZACIVSA-N	CC@HN4CC(C4)Oc5ccccc5	PDE9a inhibitor	PDE9A	61.5	0.0
2128	WMCBPITWUUHVJB-UHFFFAOYSA-N	O=S(=O)(c1ccc(Cl)cc1)N2CCCC2C3=CC=CS3	GRM1 antagonist	GRM1	69.5	0.0
2129	JNGVJMBLXIUVRD-SFHVURJKSA-N	CC@(COc1ccc(C#N)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F	Selective Androgen Receptor Modulator	AR	72.7	0.0
2130	QTFKFJHTBIZRST-UHFFFAOYSA-N	Cc1cc(COC(=O)NC(C)(C)C)cc(C)n1	Leptin Receptor (OBR) Agonists	LEPR	71.6	0.0
2131	YNCHESVKDKRUDJ-SJSRKZJXSA-N	OC[C@H]1OC@Hc5ccc(C2CC2)c(Cc4ccc3OCCOc3c4)c5	SGLT-1 Inhibitors;SGLT-2 Inhibitors	SLC5A2	66.2	0.0
2132	JTVCWQUNPMKMER-BQYLNSIHSA-N	CC(C)CC@HC(=O)NC@@HC(=O)NCC(=O)CNC(=O)C@HNC(=O)C@HNC(=O)OCc2ccccc2	SPPL1 inhibitor	HM13	72.2	0.0
2133	RWTNPBWLLIMQHL-UHFFFAOYSA-N	CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4	Histamine H1 Receptor Antagonists	HRH1	66.7	0.0
2134	TXZPMHLMPKIUGK-UHFFFAOYSA-N	COc1ccccc1S(=O)(=O)Nc3ccc2NC(=O)N(C)Cc2c3	BRD2/3/4/T BET familiy inhibitor	BRD4	47.0	0.0
2135	WURBFLDFSFBTLW-UHFFFAOYSA-N	O=C(C(=O)c1ccccc1)c2ccccc2	Carboxylesterase Inhibitors	CES1,CES2,CES3,CES1P1,CES5A	70.3	0.0
2136	HXYVTAGFYLMHSO-UHFFFAOYSA-N	CCCCCCCCCCCCCCCC(=O)NCCO	Cannabinoid CB2 Agonists	CNR2,GPR55	71.6	0.0
2137	BJXPIIDUCADEKU-UHFFFAOYSA-N	Nc1ccc(cc1)N2CCC(O)CC2	CDK Inhibitors	CCND2,CCND3	60.9	0.0
2138	YPRWYZSUBZXORL-UHFFFAOYSA-N	[O-][N+](=O)c2ccc1CCNCc1c2	phenylethanolamine N-methyltransferase inhibitor	PNMT	69.1	0.0
2139	QLXULUNLCRKWRD-UHFFFAOYSA-N	O=C(NNS(=O)(=O)c1ccccc1F)c2cc(F)cc(c2)c3ccccn3		KAT6A,KAT6B	58.5	0.0
2140	IJALVDBOEUTVBN-UHFFFAOYSA-N	N#Cc1cccc(c1)c3nc(cc2cccnc23)N4CCC(CC4)C(O)=O	Phosphodiesterase PDE4D Inhibitors	PDE4D	71.0	0.0
2141	SEPJQQWQYNEMDL-UHFFFAOYSA-N	NC(=N)c2ccc1cc(ccc1c2)OC(=O)c3ccccc3	Complement C1s subcomponent inhibitor;Factor XIa Inhibitor	C1S,CFD,F10	53.0	0.0
2142	MXWDSZWTBOCWBK-UHFFFAOYSA-N	CN(C)c1ccc(cc1)C(=O)NCCCCCCC(=O)NO	Histone Deacetylase (HDAC) Inhibitors	HDAC9,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	34.5	1.2
2143	AZAANWYREOQRFB-SETSBSEESA-N	O=C(CN2C(=O)C1(CCCC1)NC[C@H]2c3cc(F)cc(F)c3)Nc5cc4C[C@@]7(Cc4cc5)C(=O)Nc6ncccc67	highly potent calcitonin gene-related peptide (CGRP) receptor antagonist;CGRP antagonist;“highly potent calcitonin gene-related peptide (CGRP) receptor antagonist;CGRP antagonist”	CALCA,CALCRL,RAMP1,CRCP	64.7	0.0
2144	IZJBLVOLKKCYQF-UHFFFAOYSA-N	CC2NC=C1C(=O)N(N=C1C=2I)c3ccc(Cl)cc3	GABA receptor ligand	GABRA2	64.3	0.0
2145	OFWGHMAISKOSQV-UHFFFAOYSA-N	O=C3Nc1c(Cl)cc(cc1C2(CCCCC2)N3)c4ccccc4	PDE7A gene inhibitor	PDE7A	60.5	0.0
2146	XBJWOGLKABXFJE-UHFFFAOYSA-N	CCOC(=O)N1CSCC1C(O)=O	Elastase Inhibitors	PI3	75.8	0.0
2147	DVQKEPFWUFUQBY-UHFFFAOYSA-N	O=C(Nc1ccc(cc1)N3C(=Nc2ccccc23)C(F)(F)F)c4cccc(F)c4F	TRPM4 Agonists;Cytokine Production Inhibitors	TRPM4	59.4	0.0
2148	GHCCBWMZKJQGLS-UHFFFAOYSA-N	O=C(Cc1ccc(Cl)c(Cl)c1)N2CCCCC2CN3CCCC3	OPRK1 agonist	OPRK1	59.5	0.0
2149	NGBFQHCMQULJNZ-UHFFFAOYSA-N	CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2	Drugs Acting on Potassium Channels	SLC12A1,SLC12A2	63.0	0.0
2150	OGHNVEJMJSYVRP-UHFFFAOYSA-N	COc1ccccc1OCCNCC(O)COc3cccc4Nc2ccccc2c34	beta1-Adrenoceptor Antagonists	ADRB1	37.6	2.0
2151	WDEABJKSGGRCQA-UHFFFAOYSA-N	CC1C(=O)C(C)=C(CCCCC#CCCCC#CCO)C(=O)C=1C	Lipoxygenase Inhibitors	ALOX5	57.3	0.0
2152	NXNGLEYSIAXGCL-UHFFFAOYSA-N	CNc1nc(ncc1CO)SC	CDK Inhibitors	CCND2,CCND3	66.2	0.0
2153	PSZDOEIIIJFCFE-OSQDELBUSA-N	CC5(C)CC[C@]4(CO)CC[C@]3(C)C(=CC[C@@H]2[C@@]1(C)CCC@HC(C)(C)[C@@H]1CC[C@]23C)[C@@H]4C5	IL-6 Production Inhibitors;IL-1beta Production Inhibitors	IL1B,IL6	46.6	1.1
2154	GHOSNRCGJFBJIB-UHFFFAOYSA-N	CCOC3=Nc2cccc(C(=O)OC(C)OC(=O)OC1CCCCC1)c2N3Cc4ccc(cc4)c5ccccc5C6NN=NN=6	Angiotensin AT1 Antagonists	AGTR1	59.9	0.0
2155	SXNJFOWDRLKDSF-STROYTFGSA-N	CC[C@@H]6C(=O)N(C)c5cnc(Nc1ccc(cc1OC)C(=O)N[C@@H]2CCC@HN4CCN(CC3CC3)CC4)nc5N6C(C)C	pan PLK inhibitor	PLK3,PLK1,PLK2	63.4	0.0
2156	FEWMVFZZCUSAMK-OAQYLSRUSA-N	NC@Hc1cccc(c1)c3cc(N)cc(COc2ccccc2CC(O)=O)c3	Complement factor D inhibitor	CFD	79.6	0.0
2157	IQFYYKKMVGJFEH-XLPZGREQSA-N	CC2=CN([C@H]1CC@H C@@HO1)C(=O)NC2=O	Thymidine kinase 1 ligand;Thymidine kinase 2 ligand	TK1,TYMP,TK2	63.5	0.0
2158	JBDGDEWWOUBZPM-XYPYZODXSA-N	Nc1c(Br)cc(Br)cc1CN[C@@H]2CCC@@HCC2	Pulmonary surfactant;lysosomal exocytosis	GBA1	58.7	0.0
2159	YULHJGMZULHTCR-UHFFFAOYSA-N	CC2=Nc1ccc(cc1O2)S(=O)(=O)N3CCC(CC3)N5C(=Nc4cccnc45)c6ccncc6F	CFTR Modulator	CFTR	56.7	0.0
2160	GHTGYZMBQPXTCQ-UHFFFAOYSA-N	CC3(C)CC2C(C(N)=O)=C(NC(=O)C1=CC=NN1)SC=2C(C)(C)O3	CFTR modulator	CFTR	57.8	0.0
2161	DSQVFZCPRRLZSA-UHFFFAOYSA-N	COc1ccccc1N3CCN(CCCc2ccccc2)CC3	alpha-Adrenoceptor Antagonists	ADRA1B	60.5	0.0
2162	WBQNJPBYOGNEQC-UHFFFAOYSA-N	CCN3N=NC(CCNC(=O)NC1=NC(C)=C(S1)c2ccc(c(F)c2)S(C)(=O)=O)=N3	Phosphatidylinositol 3-Kinase gamma (PI3Kgamma) Inhibitors	PIK3CG	71.3	0.0
2163	GGVFBUYNEPBFQT-UHFFFAOYSA-N	OC(=O)c1c(O)cccc1CCc3ccc2ccccc2c3		SOX18	62.6	0.0
2164	ALBKMJDFBZVHAK-UHFFFAOYSA-N	CCOC(=O)c3ncc2Nc1ccc(cc1c2c3COC)OCc4ccccc4	Anxiolytics	GABRA1,GABRA2,GABRA3,GABRB3,GABRG2	10.0	13.0
2165	PURKAOJPTOLRMP-UHFFFAOYSA-N	CC(C)(C)c1cc(c(cc1O)NC(=O)C3=CNc2ccccc2C3=O)C(C)(C)C	CFTR Channel Activators	CFTR	78.7	0.0
2166	GOVYBPLHWIEHEJ-UHFFFAOYSA-N	CN1CCC3=C(C1)c2ccccc2N3Cc4ccc(cc4)C(=O)NO	HDAC 6/8;Histone deacetylase-6 inhibitor	HDAC6	53.6	0.0
2167	XYFPWWZEPKGCCK-UHFFFAOYSA-N	C=CC(=O)N1CCCC(C1)N5N=C(c2ccc(cc2)Oc3ccccc3)c4c(N)ncnc45	Bruton’s Tyrosine Kinase (BTK) Inhibitors	BTK	62.6	0.0
2168	IVDUVEGCMXCMSO-FQEVSTJZSA-N	Cc1ncc(Cl)cc1NCC2=CC=C(S2)C(=O)NC@@HC(=O)NC4CC4	WIP1 inhibitor	PPM1D	82.5	0.0
2169	AWUGZGWYVVYYIP-ZDUSSCGKSA-N	C[C@H]1CN(CCN1)c5ccc4C=C(C3=CN2C=C(C)N=C(C)C2=N3)C(=O)Oc4c5	splicing modulator	RNU1-4,SNRPC,RNU1-3,RNU1-2,RNU1-1	88.5	0.0
2170	GBTYEOLOCAQPPZ-MHZLTWQESA-N	COCCCN(CC(=O)NC@@Hc1cc(OC)c(cc1)OC)C(=O)Cc2ccc(cc2)NC(=O)Nc3ccccc3C	Integrin binder;Cell Adhesion Inhibitors;Integrin alpha4beta1 (VLA-4) Antagonists	ITGA4,ITGB1	74.9	0.0
2171	SUVDDDNQVVLBRP-UHFFFAOYSA-N	N#CC1CCC(CC1)C2CCCC3=CN=CN23	Cytochrome P450 11B2 (Aldosterone Synthase) Inhibitors;Cytochrome P450 CYP11B1 (Steroid 11-beta Hydroxylase) Inhibitors;Aromatase Inhibitors	CYP11B1,CYP11B2,CYP19A1	78.0	0.0
2172	KCCGYHFRRRMLAU-UHFFFAOYSA-N	NC(=O)C(O)(c1ccccc1)C(F)(F)F	T-Type Calcium Channel Blockers	KCNK3,KCNK9	70.7	0.0
2173	HTJWLEGCECXGSQ-UHFFFAOYSA-N	OC(=O)c1cc(ccc1O)NC(=O)c2cccc(c2)NC(=O)C3=CC=CO3	SIRT6 inhibitor	SIRT6	56.6	0.0
2174	RNOJGTHBMJBOSP-UHFFFAOYSA-N	CC2(Cc1cc(OCC(O)=O)c(Cl)c(Cl)c1C2=O)C3CCCC3	Chloride Channel Blockers	CLCN3	68.3	0.0
2175	LBLDMHBSVIVJPM-CFNLWSCMSA-N	CCN(CC)C(=O)c1ccc(cc1)C(c2cccc(O)c2)N3CC@@HN(CC=C)C[C@@H]3C	OPRD1 agonist	OPRD1	81.0	0.2
2176	DUFKTZBQJIHIAQ-VGZDNEPHSA-N	CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N3CCN(Cc2ccc(F)cc2)C[C@H]3C	Chemokine CCR1 Antagonists	CCR1	64.6	0.0
2177	VFMMPHCGEFXGIP-UHFFFAOYSA-N	O=C1C=C(Oc3c1ccc2ccccc23)c4ccccc4	Breast Cancer-Resistant Protein (BCRP;ABCG2) Inhibitors;Nuclear Factor, Erythroid Derived 2, Like 2 (Nrf2) Activators	CYP1A1,CYP1B1	65.8	0.0
2178	WNKKYPQIDFAOCU-UHFFFAOYSA-N	COc1ccc(cc1)C2=CC=C(S2)c4ccnc(NC3CC(C)(C)NC(C)(C)C3)n4	“Inhibitory kappaB Kinase (IKK) Inhibitors;Inhibitors of Signal Transduction Pathways”;Inhibitory kappaB Kinase (IKK) Inhibitors;Inhibitors of Signal Transduction Pathways	IKBKB	54.7	0.0
2179	ISJSHQTWOHGCMM-NDEPHWFRSA-N	CCOC(=O)N1CCN(CC1)C(=O)C@HNS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C	Urokinase (u-PA) Inhibitors	PLAU,PLG	59.9	0.0
2180	NPUXORBZRBIOMQ-RUZDIDTESA-N	Cc2cc(CS(=O)(=O)c1ccccc1)cc(c2)OCc4ccc(CN3CCC[C@@H]3CO)cc4	SPHK1 inhibitor	SPHK1	64.2	0.0
2181	OEYYOVRNPJSWTO-IBGZPJMESA-N	CC(C)N1CCC[C@H]1CNC(=O)C3=CN(C2CCCC2)C(=O)C5=C3c4ccccc4N5C	GLP-1 receptor agonist	GLP1R	51.2	0.0
2182	QGWHBHBJGPJINC-UHFFFAOYSA-N	O=C(NC1CCCc2ccccc12)c4ccc3OCOc3c4	TAS1R1 gene antagonist	TAS1R1	62.9	0.0
2183	ZNNLBTZKUZBEKO-UHFFFAOYSA-N	COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3	K(ATP) Channel Blockers	KCNJ8,KCNJ11,ABCC8,ABCC9	66.8	0.0
2184	WDQGZGQWBRMQPY-UHFFFAOYSA-N	CN1CCN(CC1)C4=Nc2ccccc2CN5c3ccccc3C=C45	GnRH (LHRH) Antagonists;Mediator Release Inhibitors	GNRHR,GNRH1	60.2	0.0
2185	CFBUZOUXXHZCFB-OYOVHJISSA-N	COc1ccc(cc1OC2CCCC2)[C@@]3(C#N)CCC@@HC(O)=O	IL-12 Production Inhibitors;Phosphodiesterase IV Inhibitors;TNF-alpha Production Inhibitors;IL-1beta Production Inhibitors	PDE2A	50.4	0.0
2186	GVIFMXAPEOVXKO-UHFFFAOYSA-N	COc5cc(CN4N=C(CCN1CCN(CC1)c2cccc(Cl)c2C)c3cc(OC)c(cc34)OC)ccc5OC	Calmodulin Antagonists	CALM1	21.4	7.5
2187	FSRSEANZUZHDHK-UHFFFAOYSA-N	CN1CCN(CC1)C3=Nc2ccc(Cl)cc2Oc4ccccc34	Histamine H4 Receptor Agonists;Histamine H1 Receptor Ligands	HRH1,HRH4	56.3	0.0
2188	KVWDHTXUZHCGIO-UHFFFAOYSA-N	CC3=CC2C(=Nc1ccccc1NC=2S3)N4CCN(C)CC4	Dopamine D2 Antagonists;5-HT2A Inverse Agonist;ADRA1B gene inhibitor	ADRA1B,CHRM5,DRD2,HTR2A	77.0	0.0
2189	LBZZVBOHWAZYRL-UHFFFAOYSA-N	CN1CCN(CC1)c2ccc(cc2)c6cnc5cccc(c4cc(F)c(CN3CCOCC3)c(F)c4)c5n6	Jak2 Inhibitors;Jak1 Inhibitors	JAK1,JAK2	79.4	0.0
2190	DFYRUELUNQRZTB-UHFFFAOYSA-N	COc1cc(ccc1O)C(C)=O	NADPH Oxidase Inhibitors	NOX3,NOX1	73.2	0.0
2191	DPFHVUSPVHRVFL-YFKPBYRVSA-N	CC@@HP(O)(O)=O	NMDA Glycine-Site Antagonists	GRIN1	75.6	0.0
2192	BVWHOZYQECWMFG-UHFFFAOYSA-N	Cc1ccc(cc1NC(=S)NC(=O)c3ccc2OCCOc2c3)C5Nc4ccccc4N=5	antagonist of neuropilin-1 receptor	NRP1	51.0	0.0
2193	DQDBCHHEIKQPJD-ODKJCKIQSA-N	CCC@H C@HC(=O)NC@@HC(O)=O	Neurotensin Agonists	SORT1,NTSR2	56.7	0.0
2194	WEOIHIYCKWSSBW-UHFFFAOYSA-N	NC(=N)NC(=N)Nc1cccc(c1)N+=O	5-HT3 receptor agonist	HTR3B,HTR3C,HTR3D,HTR3E	60.5	0.0
2195	LPAQYRVMHQPHSA-UHFFFAOYSA-N	CCN(CC)CCN4C(=O)C2C(C(=O)Nc1ccc(Cl)c(Cl)c1)C3C=CC2(O3)C4C(=O)NC5CCCCC5	GHSR antagonist	GHSR	63.4	0.0
2196	UIAYVIIHMORPSJ-UHFFFAOYSA-N	CN(C(=O)CCCOc2ccc1NC(=O)C=Cc1c2)C3CCCCC3	Phosphodiesterase III Inhibitors	PDE3A,PDE3B,ENPP3	80.8	0.0
2197	UIAGMCDKSXEBJQ-UHFFFAOYSA-N	COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c2cccc(c2)N+=O	Calcium channel inhibitor L-type	CACNA1C,CACNA1D,CACNA1S,CACNB1,CACNB4,CACNA1A,CACNA1E,CACNG1	67.0	0.0
2198	NKANXQFJJICGDU-QPLCGJKRSA-N	CC/C(=C(ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3	Selective Estrogen Receptor Modulator (SERM)	ESR1,ESR2,EBP	68.1	0.0
2199	MWIASLNTAGRGGA-OTALZHNTSA-N	Cc1ccccc1N2CCN(CC2)S(=O)(=O)C[C@]34CCC(CC3NC(=O)C@@HCCS(C)(=O)=O)C4(C)C	OXTR antagonist	OXTR	66.5	0.0
2200	AJIAMIPUWJQSPR-UHFFFAOYSA-N	CN1C=NN=C1C2CCN(CC2)c3ncccc3c4ccc(F)nc4	QPCT inhibitor	QPCT	71.9	0.0
2201	DUXCHYYGLSQPPP-LWOCSEGBSA-O	OC(C(=O)O[C@H]2C[N+]3(CC(=O)Nc1ccncn1)CCC2CC3)(C4=CC=CS4)C5=CC=CS5	Muscarinic M1 Antagonists;Muscarinic M2 Antagonists;Muscarinic M3 Antagonists	CHRM3	73.1	0.0
2202	IWUCXVSUMQZMFG-AFCXAGJDSA-N	NC(=O)C1N=CN(N=1)[C@@H]2OC@H C@@H[C@H]2O	Hepatitis C virus inhibitor;Inosine 5’-Monophosphate Dehydrogenase (IMPDH) Inhibitors	IMPDH1	78.0	0.0
2203	GAPFINWZKMCSBG-UHFFFAOYSA-N	NC(=N)NCCS	Inducible Nitric Oxide Synthase (NOS-2) Inhibitors;Cyclooxygenase (COX) Inhibitors;Antiinflammatory Drugs;Free Radical Scavengers	NOS2	64.2	0.0
2204	DLMBMHOJKBPKLK-UHFFFAOYSA-N	CCOc2ccc1cc(ccc1c2)C4=NN(CC3CCNCC3)c5ncnc(N)c45	camk1 gene inhibitor	CAMK1,CAMK1D,CAMK1G	68.7	0.0
2205	QFWPJPIVLCBXFJ-UHFFFAOYSA-N	COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1	KCNJ1 gene inhibitor	KCNJ1	63.4	0.0
2206	NDMDQWQVLLPKLR-JOCHJYFZSA-N	OC(=O)CC@@HC(=O)N(C2CC2)C3=NC(=CS3)c4ccccc4c5ccc(nc5)N6CCCC6=O	Free Fatty Acid Receptor 2 (FFAR2\| GPR43) Ligands;FFAR2 agonist;“Free Fatty Acid Receptor 2 (FFAR2\| GPR43) Ligands;FFAR2 agonist”	FFAR2,FFAR3	60.8	0.0
2207	SOYKEARSMXGVTM-HNNXBMFYSA-N	CN(C)CCC@@Hc2ccccn2	Histamine Receptor Antagonists	HRH1	62.8	0.0
2208	SNTQPLDRUZOSDP-UHFFFAOYSA-N	CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c2ccccc2	Neuronal Nitric Oxide Synthase Inhibitors;Cytochrome P450 Inhibitors;Potassium Channel Blockers	NOS1	73.1	0.0
2209	LFVUSUBWLODHOV-UHFFFAOYSA-N	CCOC(=O)C1CCCCN1C(=O)C3C=C2N=C(C=C(N2N=3)C(F)(F)F)c4ccccc4	F2RL1 antagonist	F2RL1	56.8	0.0
2210	YEUGJDPRUKBRDK-UHFFFAOYSA-N	Cc3cc(C)nc(NS(=O)(=O)c1ccc(cc1)NCc2ccccc2C)n3	alpha2B-Adrenoceptor Antagonists	ADRA2B	60.7	0.0
2211	YHCNHDIDECZSCA-AGHHOFFYSA-N	CC(C)(C)c3cccc(CN[C@H]2CS(=O)(=O)CC@@H[C@@H]2O)c3	beta-Secretase 1 (BACE1) Inhibitors;beta-Secretase 2 (BACE2) Inhibitors;Cathepsin E Inhibitors	CTSE,BACE1,BACE2	55.6	0.0
2212	QESHSZWKJULSAR-UHFFFAOYSA-N	OCCC2C(=O)Nc1ccc(cc1C=2c3cc(Cl)ccc3O)C(F)(F)F	Large Conductance K(Ca) 1.1 (BK, maxi K+) Channel Activators	KCNMA1	64.9	0.0
2213	JTVBXQAYBIJXRP-SNVBAGLBSA-N	CC@@Hc1ccc(cc1)C(=O)Nc2ccnc3NC=Cc23	Rho Kinase Inhibitors	ROCK1,ROCK2	67.1	0.0
2214	QXQLIYVEURRKHO-UHFFFAOYSA-N	O=S(=O)(NCCCN1CCN(CC1)c2ccccc2F)c3cccc4cccnc34	Aquaporin 1 (AQP1) Inhibitors;Angiogenesis Inhibitors	AQP1	53.9	0.0
2215	YBKFCWABWAQJTN-VQTJNVASSA-N	CC(=O)N1CSC[C@@H]1C(=O)NC@@HC(O)=O	Cell Adhesion Inhibitors;Integrin alpha4beta1 (VLA-4) Antagonists	ITGB1	60.0	0.0
2216	NBHPRWLFLUBAIE-UHFFFAOYSA-N	O=C(NCCN1CCC(CC1)N3C(=O)Nc2cc(Cl)ccc23)c4ccc(F)cc4	Dopamine Receptor Antagonists;Phospholipase D2 (PLD2) Inhibitors	PLD2	45.7	0.0
2217	NEZONWMXZKDMKF-UHFFFAOYSA-N	CC(C)=CCC(O)C2=CC(=O)c1c(O)ccc(O)c1C2=O	Apoptosis Inducers;TNF Expression Inhibitors;Non-Steroidal Antiinflammatory Drugs;Angiogenesis Inhibitors;Drugs Acting on Chemokine Receptors	PKM	71.1	0.0
2218	VGFALHATLLBXIT-UHFFFAOYSA-N	COc1ccc(cc1)NC(N)=N	5-HT3 agonist	HTR3B,HTR3C,HTR3D,HTR3E	56.3	0.0
2219	BPZSYCZIITTYBL-UHFFFAOYSA-N	COc2ccc(CC(C)NCC(O)c1ccc(O)c(c1)NC=O)cc2	ADRB2 agonist	ADRB2	70.5	0.0
2220	IVTVGDXNLFLDRM-HNNXBMFYSA-N	CC3NC(=O)c2cc(CN(C)C1=CC=C(S1)C(=O)NC@@HC(O)=O)ccc2N=3	dual thymidylate synthase and dihydrofolate reductase inhibitors	DHFR,FOLR1,GART,SLC19A1,TYMS	72.0	0.0
2221	OOUGLTULBSNHNF-UHFFFAOYSA-N	OC(=O)c1cccc(c1)C2=NOC(=N2)c3ccccc3F	Putative translational readthrough (TRT) molecule;Nonsense Mutation Suppressors;modulator of translational readthrough	CFTR	69.4	0.0
2222	XBBDACCLCFWBSI-ZETCQYMHSA-N	COC(=O)C@@HCc1ccc(O)c(O)c1	Dopamine Precursors	DRD1,DRD3,DRD2,DRD4,DRD5	43.9	0.0
2223	YBSJFWOBGCMAKL-UHFFFAOYSA-N	CN3C(CNc1ccc(cc1)C(N)=N)=Nc2cc(ccc23)C(=O)N(CCC(O)=O)c4ccccn4	Known Thrombin inhibitor	F2	71.0	0.0
2224	VOEWWLDOPMSCGF-CGIBVWHJSA-N	COC(=O)Nc1ccc(cc1)C2=CC(=NNC2=O)C@HNC(=O)/C=C/c3cc(Cl)ccc3N4C=NN=N4	Known FactorXI inhibitor	F11	78.6	0.0
2225	HTGCJAAPDHZCHL-UHFFFAOYSA-N	CC6(CN1CCC(CC1)N3C(=O)Nc2ccccc23)OCc4ccccc4N5C=CC=C56	Calmodulin Antagonists	CALM1	64.3	0.0
2226	JFUAWXPBHXKZGA-IBGZPJMESA-N	CC(C)(CC@@(CC2=Cc1ccncc1N2)C(F)(F)F)c3cc(F)ccc3O	Glucocorticoid Receptor (GR) Ligands;TNF-alpha Production Inhibitors	NR3C1	59.1	0.0
2227	FRWXXAYVHFLWCV-UHFFFAOYSA-N	CN6C=C(C1C(=O)NC(=O)C=1C3=C2CC(CO)CCN2c4ccccc34)c5ccccc56	Protein Kinase C (PKC) Inhibitors	PRKCH,PRKCZ	69.6	0.0
2228	PTQXTEKSNBVPQJ-UHFFFAOYSA-N	CC(C)c2cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc1c(cccc1C(C)C)C(C)C)c(c2)C(C)C	ACAT Inhibitor	SOAT1,SOAT2	67.3	0.0
2229	FANMQRSNMHKZCR-BKUYFWCQSA-N	CC4(CN3C(=O)S/C(=Cccc(cc1)NS(=O)(=O)c2ccc(c(c2)C(F)(F)F)N+=O)/C3=O)CCCCC4	AMP-Activated Protein Kinase (AMPK) Activators	PRKAA1,PRKAA2,PRKAB1	66.4	0.0
2230	GSNOZLZNQMLSKJ-UHFFFAOYSA-N	CCN(CC)C1=CC(C)=NC2=NC=NN12	Platelet activating factor receptor antagonist	PDGFRA	68.9	0.0
2231	WBWFIUAVMCNYPG-BQYQJAHWSA-N	CN2C(/C=C/c1cccc(Cl)c1)=NC3=C2C(=O)N(C)C(=O)N3C	Adenosine A2A Antagonists;MAO-B Inhibitors	ADORA2A,MAOB	59.7	0.0
2232	YSSBJODGIYRAMI-IAGOWNOFSA-N	O[C@@H]1CCCC[C@H]1N2CCC(CC2)c3ccccc3		SLC18A3	57.4	0.1
2233	ZDIGNSYAACHWNL-UHFFFAOYSA-N	CN(C)CCC(c1ccc(Br)cc1)c2ccccn2	Histamine Receptor Antagonists	HRH1	68.0	0.0
2234	BBRSCGBAIAKATH-UHFFFAOYSA-N	OC(=O)C2=Cc1cc(O)ccc1N2Cc3ccc(Cl)c(Cl)c3	Chemokine CCR2B Receptor Antagonists	CCR2	59.5	0.0
2235	HIXSPVQXXDULHS-UHFFFAOYSA-N	COc5cc4CC(C)(C)N3C(=Cc2nc1ccccc1nc23)c4cc5OC	IL-5 Receptor Antagonists	IL5RA	77.4	0.0
2236	HGHFHFDOPKORCS-TVNUBGQTSA-N	COCCCN4CCOc3ccc(CO[C@H]1CNCC@@H[C@@H]1c2ccc(COCC@@HCOC)cc2)cc34	beta-Secretase (BACE) Inhibitors;Plasmepsin II Inhibitors;Cathepsin D Inhibitors;HIV Protease Inhibitors	CTSD,BACE1	66.0	0.0
2237	XVVBHKGQHJECBA-UHFFFAOYSA-N	CC(C)N1CCN(CC1)c5ccc(Nc4ncc3C=C(C(=O)N(C)C)N(C2CCCC2)c3n4)nc5	CDK4 Inhibitors	CDK4	63.9	0.0
2238	VUIRVWPJNKZOSS-UHFFFAOYSA-N	CC(C)c1ccccc1c4ncc(C)c(NCc2ccc(cc2)N3C=CN=N3)n4	USP1Ã¢Â€Â“UAF1 inhibitor	USP1,WDR48	57.8	0.0
2239	DNJCYUFEKRPSFY-UHFFFAOYSA-N	CC(=O)c2ccc(OCCCOc1cc(NC(=O)C(O)=O)c(C)cc1Br)c(CCC(F)(F)F)c2O	Leukotriene Antagonists;Platelet-Activating Factor Receptor (PAFR) Antagonists;Phospholipase A2 (PLA2) Inhibitors;Non-Steroidal Antiinflammatory Drugs	PTAFR,PLA2G10	39.6	0.0
2240	PDWJALXSRRSUHR-LFYBBSHMSA-N	NC(=N)N/N=C/c1ccccc1Cl	sustains UPR	PPP1R15A	52.9	0.0
2241	VLSMHEGGTFMBBZ-OOZYFLPDSA-N	CC(=C)[C@H]1CNC@H[C@H]1CC(O)=O	Kainate receptor agonist	GRIK1,GRIK2,GRIK3,GRIK4,GRIK5	59.7	0.0
2242	MCBBKIXEHFOEKH-UHFFFAOYSA-N	CCCCCC(=O)Nc1c(C)cc(Br)cc1C	Voltage-Gated K(V) 7.2 (KCNQ2) Channel Activators	KCNQ2,KCNQ3	67.8	0.0
2243	XLZSBGWFJTXBDS-UHFFFAOYSA-N	CNC(=O)c1cc(ccn1)Oc2ccc4c(c2)N=C(Nc3ccc(Br)cc3)N4C	Raf kinase B Inhibitors;Raf kinase C Inhibitors	BRAF,RAF1	61.5	0.0
2244	HZZZZODVDSHQRG-UHFFFAOYSA-N	COc1cc(OC)c(cc1NS(=O)(=O)c2ccc(cc2)C(F)(F)F)C(=O)CCCCN3CCC4(CC3)NC(=O)NC4=O	5-HT2C Antagonists;HTR2C antagonist	HTR2C	54.5	0.0
2245	IJHOSUDWVQNGLK-UHFFFAOYSA-N	Fc1ccc(cc1)C(c2ccc(F)cc2)(c3ccc(F)cc3)N4C=CN=C4	Pregnane X Receptor (PXR) Agonists	NR1I2	42.9	1.2
2246	LNLBXZVRJITCST-UHFFFAOYSA-N	OC4(CCN(CCCC2c1ccccc1CCc3ccccc23)CC4)c5ccc(Cl)cc5	Antiinflammatory Drugs;Chemokine CC Antagonists;“Antiinflammatory Drugs;Chemokine CC Antagonists”	CCR6,CCR7,CCR8,CCR10,CX3CR1	52.1	0.5
2247	WMBWREPUVVBILR-NQIIRXRSSA-N	Oc1cc(cc(O)c1O)C(=O)O[C@@H]3Cc2c(O)cc(O)cc2O[C@H]3c4cc(O)c(O)c(O)c4	Enoyl-(acyl-carrier protein) Reductase Fabl Inhibitors;Antioxidants;PPARalpha Agonists	PPARA	67.4	0.0
2248	QASFUMOKHFSJGL-LAFRSMQTSA-N	C[C@@H]2[C@@H]1NCC@@HC[C@H]1O[C@]26CC[C@@H]3C(C[C@H]5[C@H]3CC=C4CC@@HCC[C@@]45C)=C6C	Smo Receptor Antagonists;Hedgehog Signaling Inhibitors;“Smo Receptor Antagonists;Hedgehog Signaling Inhibitors”	PTCH1,SHH,SMO,IHH,DHH	66.2	0.0
2249	KRXWJZIHQRIGSJ-UHFFFAOYSA-N	CC(C)C2C(=O)N1N=CC(C#N)=C1NC=2C3C=NN(C=3)C(C)(C)C	KDM5A inhibitor	KDM5A	76.6	0.0
2250	PFZTXTPVKAGHPW-GOSISDBHSA-N	COc4cc(CCC3=CC(NC(=O)c1ccc(cc1)N2CCN(C)C@HC2)=NN3)cc(c4)OC	FGFR1 Inhibitors;Angiogenesis Inhibitors	FGFR1	46.9	0.0
2251	QTCSXAUJBQZZSN-UHFFFAOYSA-N	CC(C)(CNC(=O)c1cccc(c1)C2=NOC(=N2)C(F)(F)F)C3=COC(=N3)c4ccccc4		HDAC9,HDAC4,HDAC5,HDAC7	65.7	0.0
2252	OLTZHXYLLRJLST-UHFFFAOYSA-N	Cc1ccc(cc1)C(=O)CN3C(=N)SC2CCCCC=23		ATAD5	63.8	0.0
2253	JQSJAVBMIMDUFO-UHFFFAOYSA-N	Clc4cc(Cl)cc(CNc1ncncc1c3ccc2OCOc2c3)c4	CLK4 inhibitor	CLK4	53.9	0.0
2254	UMQUQWCJKFOUGV-UHFFFAOYSA-N	CC(C)(C)NCC(O)COc1cccc2NC(=O)Nc12	beta3-Adrenoceptor Agonists	ADRB3	57.2	0.0
2255	VQQRBBFRJRBWPF-UHFFFAOYSA-N	CCN4CCN(Cc1ccc(cc1C(F)(F)F)NC(=O)Nc2ccc(cc2)Oc3ccnc(N)n3)CC4	Flt3 (FLK2/STK1) Inhibitors	FLT3	12.6	12.2
2256	UJBBWPQMJVUYPP-INIZCTEOSA-N	Cc2cccc(CC@HC(=O)NCC#N)c2	Cathepsin L Inhibitors	CTSV,CTSL3P	63.9	0.0
2257	IKSUABKMJZDCNQ-UHFFFAOYSA-N	Cc1ccc(cc1C(=O)Nc2ccc(CC(O)=O)cc2C)OCc3cccc(Cl)c3	Prostanoid EP4 Agonists;PTGER4 agonist	PTGER4	69.5	0.0
2258	FYSRKRZDBHOFAY-UHFFFAOYSA-N	NC(=O)c1ccc(nc1c2ccc(F)cc2F)N(C(N)=O)c3c(F)cccc3F	P38a kinase inhibitor	MAPK14	62.2	0.0
2259	CEIJFEGBUDEYSX-FZDBZEDMSA-N	O=C3[C@@H]2[C@@H]1CC@@H[C@@H]2C(=O)N3CCCCN4CCN(CC4)c5ncccn5	5-HT1A Receptor Agonists	HTR1A	69.7	0.0
2260	WKZLNEWVIAGNAW-UHFFFAOYSA-N	NCCC1=CNc2ccc(cc12)C(N)=O		HTR1F,HTR7	78.2	0.0
2261	NDEVFXJRZJJZDG-UHFFFAOYSA-N	CC(C)(C)c1ccc(cc1)S(=O)(=O)N3C(=Cc2cc(Cl)ccc23)C(O)=O	CCR9 chemokine antagonist	CCR9	67.8	0.0
2262	YOVGCKBDPOHLAV-CNIHBODFSA-N	CCOCC@@HNC(=O)[C@@H]3CNCC@H[C@@H]3O	Renin Inhibitors;direct renin inhibitor	REN	67.8	0.0
2263	BRPOADLGOFPKKJ-UHFFFAOYSA-N	CCN3C1=C(CCSC1(C)CCN(C)C)c2ccccc23	“norepinephrine reuptake inhibitor;Drugs Acting on Adrenergic Transmission”;norepinephrine reuptake inhibitor;Drugs Acting on Adrenergic Transmission	SLC6A2	71.5	0.0
2264	JCKGSPAAPQRPBW-OAQYLSRUSA-N	O=C(C@@HNS(=O)(=O)c3cc(F)c2CNCCc2c3)N4CCCC4	Substrate competitive SET7/9 inhibitor;SET7/9 Inhibitor	SETD7	65.0	0.0
2265	GYQYAJJFPNQOOW-UHFFFAOYSA-N	CCc4nc(C(N)=O)c(Nc1ccc(c(c1)OC)N2CCC(CC2)N3CCN(C)CC3)nc4NC5CCOCC5	FLT3/AXL inhibitor	ALK,AXL,FLT3	55.9	0.0
2266	CYNLZIBKERMMOA-AWQFTUOYSA-N	COC(=O)C1C=NN(C=1/C=N/NC(=S)NC(C)(C)C)c2ccc(F)cc2F	GPR35 antagonist	GPR35	61.7	0.0
2267	ANNRUWYFVIGKHA-UHFFFAOYSA-N	CCCN(CCC)C2=CC(C)=NC3=C(c1cnc(cc1C)N(C)C)C(C)=NN23	CRF1 Antagonists	CRHR1	64.5	0.0
2268	XMVAWGSQPHFXKU-UHFFFAOYSA-N	CC3=NN(C)C(COc1ccc(cc1)N2CCN(CC2)S(=O)(=O)N(C)C)=C3c7cccc8C(CCCOc4cccc5ccccc45)=C(C(O)=O)N(CCN6CCOCC6)c78	Mcl-1 inhibitor	MCL1	54.4	0.0
2269	DFTOOBKXSNAAPW-ADTLFGHVSA-N	CC(C)CC@HC(=O)N[C@H]2CCOC2O	mu-Calpain (Calpain-1) Inhibitors;m-Calpain (Calpain-2) Inhibitors	CAPN1	67.6	0.0
2270	HQTBIZDUNOAXTD-UHFFFAOYSA-N	NCC1=CC(=NO1)c2cccnc2	Cytochrome P450 CYP2A6 Inhibitors	CYP2A6	61.9	0.0
2271	VYYRFBRPGFAPCM-UHFFFAOYSA-N	FC(F)(F)c4ccc3Sc1ccccc1N(CCCN2CCNCC2)c3c4	Apoptosis Inducers;Caspase 3 Activators;Caspase 8 Activators;Caspase 9 Activators;Serotonin Antagonists	CASP3,CASP8,CASP9	56.2	0.0
2272	DBUOUVZMYWYRRI-YWEKDMGLSA-N	OC[C@H]5OC@@H C@H C@@H[C@@H]5O	TRADD-TRAF2 PPI inhibitor;TNFa - NFkB pathway inhibitor	TRAF2,TRADD	61.0	0.0
2273	HDOZVRUNCMBHFH-UHFFFAOYSA-N	CN(C)CCOC1=Cc2ccccc2Sc3ccc(Cl)cc13	Adrenergic receptor modulator;Dopamine D2 Antagonists;Serotonin Antagonists	ADRA1B,HTR1E,HTR1F	67.1	0.0
2274	GWHSPAGSUKYSEY-UHFFFAOYSA-N	OC(=O)c1ccc(cc1)C2=NC(=CS2)c3cccc(c3)C(F)(F)F	Retinoid RXRalpha Agonists;Retinoid RARalpha Agonists	RARA,RXRA	34.3	1.8
2275	HWKROQUZSKPIKQ-MRXNPFEDSA-N	CC3CCN(CC[C@H]1CCCN1S(=O)(=O)c2cccc(O)c2)CC3	5-HT7 Antagonists	HTR5A,HTR7	56.7	0.0
2276	BBFVLRHCOLVFKU-UHFFFAOYSA-N	Nc2nc(Nc1ccc(cc1)S(N)(=O)=O)ncc2C#N	CDK2 Inhibitors	CDK2	67.6	0.0
2277	BHQCQFFYRZLCQQ-OELDTZBJSA-N	CC@H[C@H]3CC[C@H]4[C@@H]2C@HC[C@@H]1CC@HCC[C@]1(C)[C@H]2CC@H[C@]34C	Cholesterol-7-alpha-hydroxylase product and feedback inhibitor	GPBAR1,NR1H4,CYP7A1	72.1	0.0
2278	IAKHMKGGTNLKSZ-INIZCTEOSA-N	COc3cc2CCC@HC1=CC(=O)C(=CC=C1c2c(OC)c3OC)OC	Tubulin Polymerase Inhibitors	TUBA4A,TUBB2A,TUBA1A,TUBA1B,TUBB3,TUBB4A,TUBB4B,TUBB1,TUBB6,TUBA1C,TUBA3E,TUBA3D,TUBB,TUBB8,TUBB2B,TUBA3C,TUBG1,TUBG2,TUBD1,TUBA8	12.6	8.1
2279	HIHZDNKKIUQQSC-UHFFFAOYSA-N	COc1ccccc1N3CCN(CCCNC2=C(C)C(=O)N(C)C(=O)N2C)CC3	alpha1A-Adrenoceptor Antagonists	ADRA1B	67.5	0.0
2280	XWLOYAAKIFUZDU-UHFFFAOYSA-N	Nc2ncc(C(=O)NC1CC1)c3ccc(nc23)c4cccc(F)c4	MAP4K4 inhibitor	MAP4K4	63.7	0.0
2281	CGWBJJZOKGZCSJ-UHFFFAOYSA-N	CCCOc5ccc(CCC2=Nc1cc(ccc1N2CCN3CCOCC3)C4C(C)=NOC=4C)cc5	N-Ac Lysine competitive CREBBP/EP300 inhibitor	CREBBP,EP300	48.5	0.0
2282	JNAHVYVRKWKWKQ-CYBMUJFWSA-N	C[C@@]1(CCCN1)C3Nc2cccc(C(N)=O)c2N=3		PARP1,PARP2	60.4	0.0
2283	ISHNPDWTQUXPSY-UHFFFAOYSA-N	CN5C(=O)N(c1ccc(cc1)C(C)(C)C#N)c4c3cc(C#Cc2cccnc2)ccc3ncc45	Phosphatidylinositol 3-Kinase (PI3K) Inhibitors	AKT1,AKT2,PIK3CA,PIK3CD,AKT3,PIK3CB	66.9	0.0
2284	UJTNRXYTECQKFO-QHCPKHFHSA-N	CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2C3NN=NN=3)C@@HC(=O)OC	AGTR1 antagonist	AGTR1	66.4	0.0
2285	BNYDDAAZMBUFRG-ZDUSSCGKSA-N	NC@@HC(O)=O	Excitatory amino acid transporter 2 inhibitor	SLC1A2	76.7	0.0
2286	JBHLYIVFFLNISJ-UHFFFAOYSA-N	CCCCN2CCC(CCC(=O)c1cc(Cl)c(N)cc1OC)CC2	5-HT4 Partial Agonists	HTR4	72.5	0.0
2287	UBPYILGKFZZVDX-UHFFFAOYSA-N	COc4cc(Nc2c1cc(OC)c(cc1ncc2C#N)OCCCN3CCN(C)CC3)c(Cl)cc4Cl	Abl Kinase Inhibitors;Apoptosis Inducers;Bcr-Abl Kinase Inhibitors;Inhibitors of Signal Transduction Pathways;Src Kinase Inhibitors;STAT-5 Inhibitors	FYN	43.8	2.5
2288	SHGAZHPCJJPHSC-YCNIQYBTSA-N	C/C(/C=C/C1=C(C)CCCC1(C)C)=C=C()=C(O)=O	Retinoid RORbeta Ligands	RARA,RORB,RXRG	53.3	0.0
2289	ZQWBOKJVVYNKTL-AUEPDCJTSA-N	Clc1ccc(cc1)C3N=C2SC=CN2C=3/C=N/OCc4ccc(Cl)c(Cl)c4	Constitutive Androstane Receptor (CAR) Agonists	NR1I3	73.1	0.0
2290	VKWNJVPLPUSCAV-JFTHPGNVSA-N	CCC@H[C@@H]1NC(=O)C@HNC(=O)C@HNC(=O)C@HNC(=O)C@HNC(=O)C@@HCSSCC@HC(O)=O	Anti-CD4	CD4	74.4	0.0
2291	JWBOOOYVKSNBFU-CXUHLZMHSA-N	NC(=S)N/N=C/c1cc(ccc1O)c2ccccc2		CDK5R1	69.6	0.0
2292	XEEQGYMUWCZPDN-DOMZBBRYSA-N	OC@Hc3cc(nc2c(cccc23)C(F)(F)F)C(F)(F)F	Antimalarial;Pannexin 1 (PANX1) Inhibitors	GJA8,PANX1,GJD2	80.1	0.0
2293	WOAGSQCIFSCNIH-ZETCQYMHSA-N	CCN(Cc1cc(cc2NC(=O)C(=O)Nc12)N+=O)C@HP(O)(O)=O		GRIA4	70.1	0.0
2294	QLXKHBNJTPICNF-QMCAAQAGSA-N	CCOC(=O)OC[C@H]3OC@@H C@H C@@H[C@@H]3O	SGLT-2 Inhibitors	SLC5A2	59.9	0.0
2295	UOEJSOXEHKCNAE-UHFFFAOYSA-N	Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccccc4	PDGFR Inhibitors;Angiogenesis Inhibitors	PDGFRA,PDGFRB	82.3	0.3
2296	PHIQHXFUZVPYII-ZCFIWIBFSA-O	CN+(C)CC@HCC(O)=O	Lipid Lowering Agents;Antioxidants;Fatty acid oxidation	CPT1A,CRAT	71.1	0.0
2297	LMYRWZFENFIFIT-UHFFFAOYSA-N	Cc1ccc(cc1)S(N)(=O)=O	Carbonic Anhydrase Type II Inhibitors;Carbonic Anhydrase Type III Inhibitors	CA2,CA3	67.2	0.0
2298	PNMYJIOQIAEYQL-UHFFFAOYSA-N	Nc1nc(cc(n1)c2cccc(Cl)c2Cl)NC3CC3	NUDT1 gene inhibitor	NUDT1	57.4	0.0
2299	MVWNPZYLNLATCH-UHFFFAOYSA-N	COc1ccc(c(c1)OC)N2C(=O)CSC2c3cccc(Br)c3	Arp2/3 Complex inhibitor	ACTR3,ACTR2	53.4	0.0
2300	SKYWIMYOGAWOMB-IRXDYDNUSA-N	NC(=N)NCCCC@HC(=O)N3CCC[C@H]3C(N)=O		TPSAB1,TPSD1,TPSG1,TPSB2	60.6	0.0
2301	SLPOZBYDRWPSBE-UHFFFAOYSA-N	OC(=O)C2=Cc1cc(O)ccc1OC2=O	“Apoptosis Inducers;Caspase 3 Activators;Caspase 9 Activators”;Apoptosis Inducers;Caspase 3 Activators;Caspase 9 Activators	CASP3,CASP9	56.0	0.0
2302	PUYWDEYOTNGQIY-UHFFFAOYSA-N	N#Cc1cccc(c1)C3N=C(Nc2ccccn2)SC=3c4ccncn4	Adenosine A2B Antagonists	ADORA2B	57.0	0.0
2303	DCSCGGYEUWOGTN-UHFFFAOYSA-N	CC2=C(c1ccc(cc1)C(F)(F)F)N(N=C2COC(C)(C)C(=O)NCc3ccc(cc3)C(O)=O)c4ccc(Cl)cc4Cl	LPAR5 (alias GPR92) inhibitor	LPAR5	66.9	0.0
2304	GOVVZKTWJFVEFJ-MPKXVKKWSA-N	CCC@@H[C@H]3CCC@@HO3	Chemokine CXCR2 (IL-8 beta Receptor) Antagonists	CXCR2	67.2	0.0
2305	KTDZCOWXCWUPEO-UHFFFAOYSA-N	CS(=O)(=O)Nc1ccc(cc1OC2CCCCC2)N+=O	Cyclooxygenase-2 Inhibitors	SC5D	59.5	0.0
2306	VSWBSWWIRNCQIJ-HUUCEWRRSA-N	CN1C[C@H]3C@Hc2cc(Cl)ccc2Oc4ccccc34	Dopamine D1 Antagonists;Dopamine D2 Antagonists;5-HT2 Antagonists	DRD1,DRD2	61.9	0.0
2307	ZLVMAMIPILWYHQ-INIZCTEOSA-N	CCOC(=O)Oc1ccc(CCNC(=O)C@HNC(=O)C)cc1OC(=O)OCC	“Dopamine Receptor Agonists;Dopamine Precursors”;Dopamine Receptor Agonists;Dopamine Precursors	DRD2,DRD3	67.8	0.0
2308	FIVPIPIDMRVLAY-RBJBARPLSA-N	CN3C(=O)[C@]24CC1=CC=CC@H[C@H]1N2C(=O)[C@@]3(CO)SS4	NF-kappaB (NFKB) Activation Inhibitors	SUV39H1	37.2	2.6
2309	BXNJHAXVSOCGBA-UHFFFAOYSA-N	COc1ccc2c(c1)Nc3c(C)nccc23	CDK5 Inhibitors;Dual-Specificity Tyrosine-(Y)-Phosphorylation Regulated Kinase 1A (DYRK1A) Inhibitors;CDK2 Inhibitors	CDK2,CDK5,DYRK1A	64.6	0.0
2310	HXIMTHFWUCSQRF-UHFFFAOYSA-N	CNCC2C=C(c1ccccc1)N(C=2)S(=O)(=O)c3ccccc3	ATP4A blocker, ATP4B blocker	ATP4A,ATP4B	56.3	0.0
2311	CWRVKFFCRWGWCS-UHFFFAOYSA-N	C2CCC1=NN=NN1CC2	GABA(A) Receptor Antagonists	GABRA1	62.2	0.0
2312	URWYQGVSPQJGGB-DHUJRADRSA-N	COc4cc(NC(=O)CCN1CCC(CC1)OC(=O)Nc2ccccc2c3ccccc3)c(Cl)cc4CNCC@Hc5ccc(O)c6NC(=O)C=Cc56	Muscarinic M3 receptor antagonist, Beta 2 adrenoceptor agonist	ADRB2,CHRM3	53.7	0.0
2313	KXDROGADUISDGY-UHFFFAOYSA-N	Nc1nc(N)c(nc1Cl)C(=O)NC(=N)NCc2ccccc2	PKD2L2 gene inhibitor;Sodium calcium exchanger 1 inhibitor;;“PKD2L2 gene inhibitor;Sodium calcium exchanger 1 inhibitor;”	SCNN1A,SCNN1B,SCNN1D,SCNN1G,PKD2L2	58.0	0.0
2314	ANRUJJLGVODXIK-UHFFFAOYSA-N	NCCC(=O)NCCC1=CNC=N1	HRH3 antagonist	HRH3	64.4	0.0
2315	DMMILYKXNCVKOJ-UHFFFAOYSA-N	O=C(Nc1cccc(c1)Nc3ncc(Br)c(NCCC2=CNC=N2)n3)N4CCCC4	PKB beta/Akt2 Inhibitors	AKT2	58.8	0.0
2316	RDSJJFGKRCBYRH-UHFFFAOYSA-N	C1CN(CCN1)c3nc(nc2ccccc23)c5ccc4NN=Cc4c5	Rho Kinase Inhibitors	ROCK1,ROCK2	61.5	0.0
2317	CGWOMXNQGSNOHL-UHFFFAOYSA-N	Nc1ncnc2c1C(=NN2c3ccccc3)c4ccccc4	Tyrosine Kinase Inhibitors	FYN	57.4	0.0
2318	HUNGUWOZPQBXGX-UHFFFAOYSA-N	O=C(Cc1ccc(cn1)c2ccc(cc2)OCCN3CCOCC3)NCc4ccccc4	c-src allosteric inihitor;allosteric Src inhibitor;Src Kinase Inhibitors;Antimitotic Drugs;Inhibitors of Signal Transduction Pathways;Tubulin polymerization inhibitors	SRC,TUBG2	38.0	3.1
2319	KCHHHGRFMSWSFF-GOSISDBHSA-N	CCS(=O)(=O)NC@Hc2cncc(c2)c3ccc(C#N)c(Cl)c3	CYP11B2 gene inhibitor	CYP11B2	59.8	0.0
2320	PLOMPBOPGTUIOH-UHFFFAOYSA-N	O=C3CC(=Nc2ccc(C#Cc1ccc(F)cc1)cc2N3)c4cccc(c4)N5C=CN=C5	mgluR2 Antagonists	GRM2	31.4	0.4
2321	PLSOFLNMARXGBD-UHFFFAOYSA-N	CCc2ncnc3ccc(CCc1cc(ccc1OC)OC)cc23	Antimitotic Drugs	TUBB	70.3	0.0
2322	KAAPXWSYROPAEL-MXVIHJGJSA-N	CCCCNc3ncc2C(=NN([C@@H]1CCC@@HCC1)c2n3)c4ccc(cc4)S(=O)(=O)N5CCOCC5	MERTK gene inhibitor	MERTK	62.0	0.0
2323	HXPQWNPLNIEJOW-UHFFFAOYSA-N	CCC2=NN1C(C)=CC(C)=NC1=C2Cc3ccc(cc3)C4=NN=C(O4)C5CCNCC5	GPR4 antagonist	GPR4	53.2	0.0
2324	JJCFRYNCJDLXIK-UHFFFAOYSA-N	CN1CCC(CC1)=C3c2ccccc2C=Cc4ccccc34	Histamine H1 Receptor Antagonists;5-HT2B Antagonists	HRH1,HTR2B	78.3	0.0
2325	DJWHAISGEPYECC-UHFFFAOYSA-N	N#Cc1ccc(cc1)C3=CN=C4C=CC(NC2CCCCC2)=NN34	Interleukin-1 Receptor-Associated Kinase (IRAK) Inhibitors	IRAK1,IRAK4,IRAK2	68.8	0.0
2326	OAVYVUXOTKQIRA-FUFSCUOVSA-N	CCN(CC)C(=O)[C@H]6CN(C(=O)Nc1ccc(cc1)c2ccccc2)[C@@H]5CC4=CNc3cccc(c34)C5=C6	CXCR3 antagonist	CXCR3	71.6	0.0
2327	OTQCFKGHQGIJNY-UHFFFAOYSA-N	N#Cc3cc(COC(=O)N1CCC(CC1)NC(=O)CCCC2=CNN=N2)cc(c3)C(F)(F)F	Autotaxin inhibitor	ENPP2	61.4	0.0
2328	CTXSAOLIPRDNRU-UHFFFAOYSA-N	CC(C)Oc1ccc(cc1)C3N=C(COc2cc(C)c(cc2)OCC(O)=O)SC=3c4ccc(cc4)OC(F)(F)F		PPARD	67.7	0.0
2329	IWZIDQPPNCCYAC-UHFFFAOYSA-N	COCCN1CCC(CC1)c2ccc(cc2)C(=O)NC3(CCCCC3)C(=O)NCC#N	Cathepsin K Inhibitors	CTSK	61.5	0.0
2330	QEJQEIIPZKQCNP-UHFFFAOYSA-N	CCC(CC)CC(=O)c3c(O)c1cc(OC)c(OC)c(OC)c1c(c2ccc(OC)c(c2)OC)c3C(=O)OC	Ileal sodium bile acid cotransporter inhibitor	SLC10A2	44.5	0.0
2331	QZKGUNQLVFEEBA-UHFFFAOYSA-N	CN1CCN(CC1)c2ccc(cc2)Nc5c3ccccc3nc4ccccc45	ADRA2C antagonist;alpha2C-Adrenoceptor Antagonists	ADRA2C	60.4	0.0
2332	ICWBFSCBEZAOCT-UHFFFAOYSA-N	COc1ccc(cc1)NS(N)(=O)=O	carbonic anhydrase inhibitor	CA1,CA2	57.6	0.0
2333	LVASCWIMLIKXLA-CABCVRRESA-N	O[C@H]1CCCN[C@@H]1CC(=O)CN3C=Nc2cc(Br)c(Cl)cc2C3=O	glutamyl-prolyl-tRNA synthetase inhibitor	EPRS1	52.7	0.0
2334	ZWAOHEXOSAUJHY-ZIYNGMLESA-N	C[C@H]1OC@HN2C=C(F)C(=O)NC2=O	Pyrimidine Antagonists;Apoptosis Inducers;Thymidylate Synthase Inhibitors	TYMS	46.2	0.0
2335	QRGQONAZHIKMGC-UHFFFAOYSA-N	CC1CCN(CC1)C(=O)Oc2ccc(cc2)Oc3ccccc3	Lipase inhibitor	LIPA	63.9	0.0
2336	WQLBIRHATOKWMC-BZSNNMDCSA-N	CCCC(CCC)C(=O)NC@@HC(=O)N1CCC[C@H]1C(=O)NC@HCCCNC(N)=N		PLG	64.9	0.0
2337	TZYSLHTWOJFPSJ-UHFFFAOYSA-N	COc1nc(Br)cnc1NS(=O)(=O)C2=CC=C(Cl)S2	CCR4 antagonist	CCR4	64.9	0.0
2338	YWDAJLXJSLKKPA-UHFFFAOYSA-N	CC(C)Oc1cc(cnc1C)c3ccc2ncc5c(c2c3)N(C4=CN(C)N=C4C)C(=O)N5C	Mammalian Target of Rapamycin (mTOR;FRAP1) Inhibitors;PI3K inhibitors	MTOR,PIK3CA,PIK3CB,PIK3CD	88.3	1.1
2339	JWCUSQCZMQIBMR-UHFFFAOYSA-N	Cc2cccc(NC(=O)c1ccc(cc1C(O)=O)C(F)(F)F)n2	sortilin inhibitor (SORT1)	SORT1	79.3	0.0
2340	ACNHBCIZLNNLRS-UBGQALKQSA-N	CC(C)(O)[C@H]6O[C@H]5CC[C@@]4(C)C@@(CC[C@H]3CC1=C(Nc2ccccc12)[C@@]34C)C5=CC6=O		KCNMA1,KCNMB1	59.3	0.0
2341	FKSFKBQGSFSOSM-QFIPXVFZSA-N	CCC@HN2C=C(C)c1c(cc(cc12)c3ccc(nc3)N4CCNCC4)C(=O)NCC5=C(C)C=C(C)NC5=O	PRC2/EZH2;EZH2 gene inhibitor	EZH2	61.8	0.0
2342	PHRCDWVPTULQMT-UHFFFAOYSA-N	COc3cccc4C(CCCN1CCN(CC1)C2CCCCC2)CCCc34		SIGMAR1,TMEM97	47.1	0.0
2343	RWVIMCIPOAXUDG-UHFFFAOYSA-N	[O-][N+](=O)c2cc1NC(=O)C(=O)Nc1cc2N+=O		GRIA4	63.9	0.0
2344	HZASIAXCPXTISQ-NVXWUHKLSA-N	COc3cc2c(N[C@@H]1CNC[C@H]1C(C)(C)O)nc(nc2cc3OC)c4cc(F)ccc4O	Checkpoint Kinase 2 (Chk2) Inhibitors	CHEK2	64.0	0.0
2345	ZDNGJXBUEQNFBQ-GCJKJVERSA-N	COc1cc(cc2N=NN(C)c12)C@@Hc5ccc(C)c(CN4CC@@HOc3ccccc3S4(=O)=O)c5	Inhibitor of KEAP1-Nrf2 PPI	KEAP1	83.5	0.0
2346	IZPMWFSVTDOCDI-HAVVHWLPSA-N	OC(=O)c1ccc(cc1)N5N=C(Cc2ccccc2)/C(=C=CC=C(O3)c4ccccc4F)/C5=O		BTRC	70.6	0.0
2347	GACCZOWWEMDUMW-JWQCQUIFSA-N	CC(C)N2C(=O)C@@HNC(=O)C@@HNC(=O)c4ccc(F)cc4C(F)(F)F	Nav1.7 ( PN1/hNE-Na) Sodium Channel Blockers	SCN9A	77.8	0.0
2348	JROFGZPOBKIAEW-HAQNSBGRSA-N	COc1cccc2C=C(Nc12)C4N=C([C@@H]3CCC@HC(O)=O)N5N=CN=C(N)C=45	mTOR Complex 1 (mTORC1) Inhibitors;mTOR Complex 2 (mTORC2) Inhibitors	MTOR	56.8	0.0
2349	RTIXKCRFFJGDFG-UHFFFAOYSA-N	Oc2cc(O)c1C(=O)C=C(Oc1c2)c3ccccc3	Apoptosis Inducers;Breast Cancer-Resistant Protein (BCRP;ABCG2) Inhibitors;Antiinflammatory Drugs;Antioxidants;“Apoptosis Inducers;Breast Cancer-Resistant Protein (BCRP;ABCG2) Inhibitors;Antiinflammatory Drugs;Antioxidants”	ABCG2,HSD17B10,HSD17B7,HSD17B2,HSD17B8,HSD17B6,HSD17B12,HSD17B11,HSD17B14,HSD17B13	58.4	0.0
2350	ALMACYDZFBMGOR-UHFFFAOYSA-N	COc1ccccc1Oc2ccc(cc2)N(Cc3cccnc3)S(=O)(=O)CC(F)(F)F	mgluR2 Agonists	GRM2	64.5	0.0
2351	UNFJLRCZNPDZMZ-UHFFFAOYSA-N	O=C2CN(Cc1ccccc1)S(=O)(=O)N2	Protein Tyrosine Phosphatase SHP-2 (PTP2C) Inhibitors	PTPN11	63.1	0.0
2352	HGCAUCAWEADMPM-UHFFFAOYSA-N	CC(C)CC(N)P(O)(O)=O		LAP3	66.5	0.0
2353	XSOMTMVYQGTMOC-UHFFFAOYSA-N	CNC(=O)c1ccnc(c1)NC(=O)N2CCC4(CC2)CCc3cccc(Cl)c3O4	scd inhibitor	SCD	61.8	0.0
2354	YSBGRVXJEMSEQY-DEOSSOPVSA-N	CN2C(=Nc1ccccc12)SCC(=O)N3CCC[C@H]3C(=O)Nc4ccccc4c5ccccc5	Orexin OX-1 Antagonists;Orexin OX-2 Antagonists	HCRTR1,HCRTR2	66.2	0.0
2355	YCAACZFPADQMAR-UHFFFAOYSA-N	COCCOCc1ccc(cc1)C4=CC3ON=C(c2ccccc2)C=3C(=O)N4C	Nuclear Receptor Subfamily 4 Group A Member 2 (NR4A2, NURR1) Agonists	NR4A2	63.2	0.0
2356	IYMWLYWBYFPVAA-IHRKKFBRSA-N	CCCNC(=O)O[C@@H]2CCC@@(CC2)c3ccccc3	K(V)1.5 Channel Blockers;K(V)1.3 Channel Blockers	KCNA3,KCNA5	66.4	0.0
2357	XRMUPVMLIVXXAW-UHFFFAOYSA-N	CC2=C(CC(O)=O)c1cccnc1N2S(=O)(=O)c3ccc(F)c(C#N)c3	CRTH2 Receptor Antagonists	PTGDR2	66.5	0.0
2358	NXCSEAQOKPSNJV-UHFFFAOYSA-N	Cc1cc(Cl)ccc1CN(CC2=CC=C(S2)N+=O)Cc3ccc(Cl)cc3	REV-ERB agonist	NR1D1	63.2	0.0
2359	ZKFQEACEUNWPMT-UHFFFAOYSA-N	CC(C)OC(=O)C4=C(C)NC(N)=C(C(=O)OC1CN(C1)C(c2ccccc2)c3ccccc3)C4c5cc(ccc5)N+=O	Calcium Channel Blockers	CACNA1S	58.4	0.0
2360	SGXXNSQHWDMGGP-IZZDOVSWSA-N	CN/C(=C[N+]([O-])=O)/NCCSCC1=CSC(CN(C)C)=N1	Histamine H2 Receptor Antagonists	HRH2	49.9	0.0
2361	ZLUZDKXBTNQWOL-MDZDMXLPSA-N	ONC(=O)/C=C/c3ccc(CNCCC1=CNc2ccccc12)cc3	HDAC inhibitor	HDAC9,HDAC6,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	12.5	14.1
2362	UKMJWGFHXMGRNG-VZUYHUTRSA-O	CCCCP+(CCCC)Cc1ccc(cc1)NC(=O)C@@HN/C(/NC4CCCCC4)=N/C5CCCCC5	BDKRB2 antagonist	BDKRB2	35.0	2.8
2363	AZSXOQSYRMGNPE-VXKWHMMOSA-N	O=C(CF)C@HNC(=O)C@HNC(=O)N3CCOCC3	m-Calpain (Calpain-2) Inhibitors;Cathepsin B Inhibitors;Cathepsin L Inhibitors	CAPN2,CTSB,CTSL	63.3	0.0
2364	RHMXXJGYXNZAPX-UHFFFAOYSA-N	Cc3cc(O)c2C(=O)c1c(O)cc(O)cc1C(=O)c2c3	Casein Kinase II (CK2) Inhibitors	CSNK2A1,CSNK2A2,CSNK2B	73.9	0.0
2365	XWQVQSXLXAXOPJ-NJDAHSKKSA-N	COCC@@HN[C@@H]1CCC@HNc2cc(c(Cl)cn2)c4cccc(NCC3(C#N)CCOCC3)n4	CDK9/Cyclin T1 Inhibitors	CCNT1,CDK9	28.1	7.0
2366	OLWWIAFRNOFHTL-UHFFFAOYSA-N	CN1CCC(O)(CC1)c2nc(c(o2)c3ccncc3)c4ccc(F)cc4	TNF-alpha Release Inhibitors;p38 MAPK Inhibitors	MAPK14	56.6	0.0
2367	MYKJVLTXPNIGOV-KTKRTIGZSA-N	CCN(C/C=Cccc(C1CCCCC1)c(Cl)c2)C3CCCCC3	sigma1 Receptor Ligands;sigma2 Receptor Ligands	SIGMAR1	30.4	4.4
2368	HSKAZIJJKRAJAV-KOEQRZSOSA-N	Cc4cccc(/C=N/Nc1cc(nc(n1)OCCc2ccccn2)N3CCOCC3)c4	PIKFYVE inhibitor;IL-12 Production Inhibitor;PIKFYVE enzyme inhibitor	PIKFYVE	54.8	0.0
2369	UWKQSNNFCGGAFS-XIFFEERXSA-N	CCc4c1cc(ccc1nc5C3=CC2=C(COC(=O)[C@]2(O)CC)C(=O)N3Cc45)OC(=O)N6CCC(CC6)N7CCCCC7	DNA Topoisomerase I Inhibitors	TOP1	61.2	0.0
2370	JSPPDMSCDGJJOM-YDMRWXCBSA-N	C/C(/CC[C@@]1(C)C@HCCC(=O)[C@@H]1C)=C2c(O)cc(C)c(C=O)c2O		FNTB	67.0	0.0
2371	YWGYNGCRVZLMCS-UHFFFAOYSA-N	O=C(Nc1cnccc1Cl)N4CCN(Cc3ccc2OC(F)(F)Oc2c3)CC4	FAAH inhibitor	FAAH	59.9	0.0
2372	OHOZGQXXXVZLBJ-NBOCEFNVSA-N	CC@H[C@H]3CC[C@H]4[C@@H]2CC=C1CC@@HCC[C@]1(C)[C@H]2CC[C@]34C	“Cholesterol Biosynthesis Inhibitors; Delta(24)-Sterol Reductase (DHCR24) Inhibitors”	DHCR24	64.8	0.0
2373	LMFWCWAOQYNELV-UHFFFAOYSA-N	O=C(/N=C1=NCCN\12)C3=CC=CS3		GPR6	64.4	0.0
2374	ZGCGVCMUJCQTAY-UHFFFAOYSA-N	CC1CN(CC(C)N1)c2ncc(c(C)n2)C5=CN=C(NCc3c(F)ccc4OCCc34)N6C=NC(C#N)=C56		EED	54.1	0.0
2375	DFNOJNBNTVQPCA-UHFFFAOYSA-N	NC2=C(Sc3nc1CCCc1cc23)C(=O)Nc4c(F)cc(F)cc4Br	ATOX1 inhibitor	ATOX1	63.6	0.0
2376	MIBCJEHHQRRSRL-UHFFFAOYSA-N	CN1C=C(C=N1)C3C=CN2C(=CN=C2C=3)C(=O)Nc4cc(ccc4F)C(=O)NCCN5CCCC5(C)C	PDGFR kinase inhibitor	PDGFRA,PDGFRB	81.5	0.0
2377	LQVXSNNAFNGRAH-QHCPKHFHSA-N	C[C@]1(CCCN1C5N=C(NC2C=C(NN=2)C3CC3)C4=CC=CN4N=5)C(=O)Nc6ccc(F)nc6	IGF-1R Inhibitors	IGF1R	61.7	0.0
2378	LIWXQSMSAZJCQT-LBPRGKRZSA-N	CC2N=C(NC(=O)N1CCC[C@H]1C(N)=O)SC=2c3ccnc(n3)C(C)(C)C	Selective PI3Kalpha inhibitor	PIK3CA	86.1	0.0
2379	XERATECPNBWJFP-UHFFFAOYSA-N	OC(=O)CN1N=NC(=N1)c5ccc(CN(CCCCOc3ccc(CN2CCCC2)cc3)CCc4ccccc4)cc5	Tip60 (KAT5) inhibitor	KAT5	57.2	0.0
2380	IODOBBFRLZLCJR-UHFFFAOYSA-N	CC2=CC=C(c1ccc(cc1)S(C)(=O)=O)N2c3ccc(F)cc3	Cyclooxygenase-2 Inhibitors;Non-Steroidal Antiinflammatory Drugs	SC5D	72.6	0.0
2381	USWLOKMMUTWFMD-UHFFFAOYSA-N	c1cc(ccn1)C2SC(=C(C=2c3ccncc3)c4ccncc4)c5ccncc5	Hedgehog Signaling Inhibitors	GLI1	68.9	0.0
2382	JZQKKSLKJUAGIC-UHFFFAOYSA-N	CC(C)NCC(O)COc1cccc2NC=Cc12	beta-Adrenoceptor Antagonists	ADRB1	66.0	0.0
2383	HJMQDJPMQIHLPB-UHFFFAOYSA-N	COc1cc(ccc1OC(F)F)C2C=CC(=O)NN=2	Phosphodiesterase III Inhibitors;Phosphodiesterase IV Inhibitors	PDE3A,PDE3B	66.0	0.0
2384	YMIKAQYPFQWUEM-UHFFFAOYSA-N	CSC2SC(C1C=CNN=1)=C3CC(C)(C)CC(=O)C=23	Ligand of the GABAA alpha5 receptor subtype	GABRA1,GABRA2,GABRA3,GABRA5,GABRB2,GABRB3,GABRG2	74.5	0.0
2385	GBHKWXUSQTVIBN-UHFFFAOYSA-N	CC2(C)Oc1cc(c(cc1C3=C2C=NN3c4ccc(cc4)C(O)=O)N+=O)N5CCN(CC5)C(=O)OCc6ccccc6		LIN28A	62.9	0.0
2386	WHMXDBPHBVLYRC-OFVILXPXSA-N	CC(C)Oc1ccc(cc1Cl)C(=O)NC@HCc2ccc(cc2)C4=CN3C=CC=C(C@HO)C3=N4	Centromere protein E inhibitor	CENPE	89.1	0.0
2387	NAUWTFJOPJWYOT-UHFFFAOYSA-N	Fc1ccc(cc1)C(OCCN3CCN(CCCc2ccccc2)CC3)c4ccc(F)cc4	Dopamine Reuptake Inhibitors	SLC6A3	26.9	1.2
2388	VDWFDMKVYHLWRD-UHFFFAOYSA-N	O=C1CCCC3=C1C(Nc4ccc2ccccc2c34)c5cccc(Br)c5	Rho C GTPase Inhibitors	RHOC	73.2	0.0
2389	FTLQSQQQFMZPKO-UHFFFAOYSA-N	NCc1cccc(c1)C2CCN(CC2)C(=O)C4=CC=C(C#Cc3ccccc3F)O4	Known Tryptase inhibitor	TPSB2	51.3	0.0
2390	AHIFMZUYRNPRJK-MHZLTWQESA-N	O=P(CNC@@HC3NN=NN=3)(Oc4ccccc4)Oc5ccccc5	Endothelin-Converting Enzyme (ECE) Inhibitors;Neprilysin (Enkephalinase, Neutral Endopeptidase, NEP) Inhibitors;“Endothelin-Converting Enzyme (ECE) Inhibitors;Neprilysin (Enkephalinase, Neutral Endopeptidase, NEP) Inhibitors”	MME,ECE1,ECE2	61.5	0.0
2391	BSIZUMJRKYHEBR-QGZVFWFLSA-N	COc1ccc(cc1)S(=O)(=O)N(Cc2cccnc2)C@HC(=O)NO	MMP-2 (Gelatinase A) Inhibitors;MMP-9 (Gelatinase B) Inhibitors;MMP-8 (Neutrophil Collagenase) Inhibitors;Angiogenesis Inhibitors;Matrix metalloproteinase inhibitor;“MMP-2 (Gelatinase A) Inhibitors;MMP-9 (Gelatinase B) Inhibitors;MMP-8 (Neutrophil Collagenase) Inhibitors;Angiogenesis Inhibitors;Matrix metalloproteinase inhibitor”	MMP2,MMP8,MMP9,MMP14,MMP16,MMP11,MMP15,MMP17,MMP19,MMP23A,MMP20,MMP27,MMP28,MMP21	71.0	0.0
2392	PWLXJBSAUKKGCM-UHFFFAOYSA-N	SC(=S)OC1CC2CC1C3CCCC23	“Phospholipase C Inhibitors;Antioxidants”;Phospholipase C Inhibitors;Antioxidants	PLCG1,SGMS1	52.6	0.0
2393	WSLWDYFVQCTRRJ-UHFFFAOYSA-N	CNC(=O)c1cccc(c1)C3C=CN2C(=CN=C2C=3)c4ccnc(c4)c5ccc(F)cc5	ALK5 inhibitor	TGFBR1	70.9	0.0
2394	KGSREKFQOUTIEA-JGCGQSQUSA-N	CN(C)CCC@HNc2ccc(cc2S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc3ncnc4CN(CCc34)C7CCN(Cc5c(F)cccc5c6ccc(Cl)cc6)CC7	BCL2 gene inhibitor;Apoptosis Inducers	BCL2	41.2	0.0
2395	UCHDWCPVSPXUMX-TZIWLTJVSA-N	CC(C)(O)c1ccccc1CCC@@Hc5cccc(/C=C/c4ccc3ccc(Cl)cc3n4)c5	Leukotriene CysLT1 (LTD4) Antagonists	GPR17,CYSLTR1	51.6	0.0
2396	GDJANRNMFHNVOW-DCPHZVHLSA-N	CC@Hc2ccc(cc2)C4=NOC(CCC3CCCC3)=N4	SPHK1 inhibitor	SPHK1	58.4	0.0
2397	YVIJPELUPZUEJX-UHFFFAOYSA-N	COc1ccc(cc1)N2CCN(CC2)C(=O)C5=CC4CS(=O)(=O)c3ccccc3C=4S5	LYPLA2 gene inhibitor	LYPLA2	63.8	0.0
2398	PQHLRGARXNPFCF-UHFFFAOYSA-N	O=C(Nc1ccc(cc1)S(=O)(=O)N2CCOCC2)c3cc(Cl)ccc3NS(=O)(=O)C4=CC=C(Cl)S4	Guanylate Cyclase Activators	GUCY1A2	72.3	0.0
2399	RJURFGZVJUQBHK-IIXSONLDSA-N	CC(C)[C@H]7C(=O)OC@H C@HC(=O)NC@HC(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N7C	RNA synthesis inhbitor;DNA-Directed RNA Polymerase Inhibitors;Transcription Inhibitors;“RNA synthesis inhbitor;DNA-Directed RNA Polymerase Inhibitors;Transcription Inhibitors”	POLRMT,CDK9	35.5	0.8
2400	VSJKWCGYPAHWDS-FQEVSTJZSA-N	CC[C@@]5(O)C(=O)OCC4C(=O)N3Cc2cc1ccccc1nc2C3=CC=45	topoisomerase I	TOP1	58.0	0.0
2401	CUWJDZXEDIUEEW-HLFHJSLSSA-N	C/C(/C=C/[C@@H]1C(C)=CCC@HC1(C)C)=C(CO)C@H((C)O)=C()/C=O	Lymphangiogenesis Inducer;Lymphangiogenesis Inducers;“Lymphangiogenesis Inducer;Lymphangiogenesis Inducers”	PRKCA,RASGRP3	84.2	0.0
2402	VLPRXFLUVHYBBT-VAWYXSNFSA-N	CN4CCN(/C=C23c1cccc(Cl)c1C(=O)N=C\23)CC4	SMARCA2/4 inhibitor	SMARCA2,SMARCA4,PBRM1	84.5	0.0
2403	IMOQEWXBWXGJOX-CQSZACIVSA-N	N#CC1(CC1)c2cc(CC@@HCO)cc(c2)c3ccnc4NN=C(c34)C(F)(F)F	PKC epsilon inhibitor	PRKCE	71.7	0.0
2404	QSJWHWXROPOHCT-UHFFFAOYSA-N	COc1cc(cc(OC)c1OC)c2nc(nc(NNC(N)=S)c2C#N)SCC#C	LSD1 inhibitor	KDM1A	70.0	0.0
2405	PPAIMZHKIXDJRN-FMDGEEDCSA-N	CCNC2=N[C@@H]1C@@H C@H C@@HO[C@@H]1S2	N-Acetyl-beta-D-Glucosaminidase (O-GlcNAcase, OGA) Inhibitors;OGLcNACase inhibitor	OGA	91.1	0.0
2406	GPTFURBXHJWNHR-UHFFFAOYSA-N	CN5CCc2cc1OCOc1cc2C(=O)Cc4ccc3OCOc3c4C5	Acetylcholinesterase Inhibitors;Norepinephrine Transporter (NET) Inhibitors;Serotonin Transporter (SERT) Inhibitors;Inhibits LPS induced cytokine secretion	ACHE,SLC6A2,SLC6A4,HDAC6	67.3	0.0
2407	MKPLKVHSHYCHOC-AHTXBMBWSA-N	CC(C)OC(=O)CCC/C=CC@@HCC@@H[C@@H]1/C=C/C@@HCOc2cc(ccc2)C(F)(F)F	Prostanoid FP Agonists	PTGFR	73.0	0.0
2408	FPQNRXITKTZFMF-NWDGAFQWSA-N	NC(=O)c2nnc(N[C@@H]1CCCC[C@@H]1N)nc2Nc3cccc4C=CNc34	Syk tyrosine kinase inhibitor;selective SYK inhibitor	SYK	41.9	0.0
2409	YFUXWHLSMLQHNR-UHFFFAOYSA-N	N/C(/NCCCCNC(=O)c1ccc(cc1)C(=O)NCCCCN()=N(=O)c2nc(Cl)c(N)nc2N)=N(=O)c3nc(Cl)c(N)nc3N	Epithelial Sodium Channels (ENaC) Blockers	SCNN1A	67.6	0.0
2410	VPXHZKTZYQIZFD-NYVOZVTQSA-N	O=C(NCc1cccnc1)[C@@H]3[C@H]2C[C@H]2CN3C(=O)NCc4cccc5ccc(Cl)cc45	Kallikrein-related Peptidase 7 (KLK7) Inhibitor	KLK7	55.2	0.0
2411	FJMQJSUOOGOWBD-UHFFFAOYSA-N	CC(F)(F)CN3CCOC2=C(c1ccc(Cl)cc1)N(N=C2C3=O)c4ccccc4Cl	Cannabinoid CB1 Antagonists	CNR1	67.7	0.0
2412	GDOVFSONSLOIAK-KRWDZBQOSA-N	O=C(CC2Cc1ccccc1C2)N3CSC[C@H]3C(=O)N4CCCC4	Prolyl Endopeptidase (prolyl oligopeptidase;POP) Inhibitors	PREP	68.9	0.0
2413	SONNWYBIRXJNDC-VIFPVBQESA-N	CNCC@Hc1cccc(O)c1	alpha1A-Adrenoceptor Ligands;alpha1-Adrenoceptor Agonists	ADRA1A	54.4	0.0
2414	BAALMEGRQMMBJQ-UHFFFAOYSA-O	CCc4ccc3c2Nc1ccccc1c2cc[n+]3c4	“DNA-Intercalating Drugs;5-HT Reuptake Inhibitors;Acetylcholinesterase Inhibitors”;DNA-Intercalating Drugs;5-HT Reuptake Inhibitors;Acetylcholinesterase Inhibitors	ACHE,SLC6A4	66.0	0.0
2415	XVYLNHVEAOOEGI-CURLCGPBSA-N	OC[C@H]1C@@H C@H C@@HCN1CCCCCOCC34CC2CC(CC(C2)C3)C4	Glucosylceramidase inhibitor	GBA2	70.6	0.0
2416	YQABUUDNACVDEO-UHFFFAOYSA-N	CNC(=O)c3c(NCC2CCC1(CCC1)CC2)nc(C#N)nc3OCCO	Cathepsin S Inhibitors	CTSS	60.9	0.0
2417	BVQCFCYPFJOOAV-UHFFFAOYSA-N	CCCCNNC(=O)c1ccc(Br)cc1	HDAC3 gene inhibitor	HDAC1,HDAC2,HDAC3	63.0	0.0
2418	SGUAFYQXFOLMHL-UHFFFAOYSA-N	CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(N)=O	alpha-Adrenoceptor Antagonists;beta-Adrenoceptor Antagonists	ADRA1B,ADRA1A,ADRB1	81.7	0.0
2419	ZVYIJXLMBWCGHP-UHFFFAOYSA-N	CCOC(=O)C3CSC(Cc1ccc(cc1)OCc2ccc(cc2)N+=O)N3	Sodium calcium exchanger 1 inhibitor	SLC8A1	68.0	0.0
2420	VOSNNSVWVJFJCR-UHFFFAOYSA-N	O=C(C(=O)c1ccccc1Cl)c2ccccc2Cl	Carboxylesterase Inhibitors	CES1,CES2,CES3,CES1P1,CES5A	65.1	0.0
2421	XYRDHZXSQUWVCD-UHFFFAOYSA-N	CCC(OC)(C1=NC=CS1)c2cccc(c2)OCc4ccc3ccccc3c4	Leukotriene Synthesis Inhibitors;Lipoxygenase Inhibitors;Non-Steroidal Antiinflammatory Drugs	ALOX5	68.6	0.0
2422	GRWNPFJXINLSNF-UHFFFAOYSA-N	CCS(=O)(=O)c4ccc(CC(=O)NC1=NC(=C(S1)C(=O)c2ccccc2Cl)c3cccc(Cl)c3)cc4	Retinoid receptor modulator	RORB,RORC	64.4	0.0
2423	FLNYLINBEZROPL-NSOVKSMOSA-N	COc1ccccc1CN[C@H]3C2CCN(CC2)[C@H]3C(c4ccccc4)c5ccccc5	Non-Steroidal Antiinflammatory Drugs;Tachykinin NK1 Antagonists	CACNA1C,CACNA1F,CACNA1S	64.5	0.0
2424	NYQXVKFKGJZIOC-UHFFFAOYSA-N	O=C2Nc1ccc(Cl)cc1C3=NC(=NN23)c4ccccc4F	GABA(A) BZ Site Receptor Antagonists	GABRA1,GABRA2,GABRA3,GABRA4,GABRA5,GABRA6,GABRG1,GABRG2,GABRG3	77.6	0.0
2425	IXTMWRCNAAVVAI-UHFFFAOYSA-N	CN(CCOc1ccc(cc1)NS(C)(=O)=O)CCc2ccc(cc2)NS(C)(=O)=O	K(V)11.1 (erg1) Channel Blockers	KCNH2,KCNJ12,KCNK2	71.3	0.0
2426	TYMRLRRVMHJFTF-UHFFFAOYSA-N	NCc1ccc(cc1)S(N)(=O)=O	Carbonic anhydrase inhibitor	CA1,CA3,CA4,CA5A,CA7,CA8,CA11,CA5B,CA10	56.5	0.0
2427	JCTUPGHJPIIZOK-UHFFFAOYSA-N	O=C(Nc1ccccc1)Nc2ccc(cc2)OC(F)(F)F	P2Y1 antagonist	P2RY1	33.6	2.2
2428	LPUCBGGXXIUBAZ-UHFFFAOYSA-N	O=C(NC1CCN(CC(F)(F)F)CC1)c2ccc(nc2)c3cccc(F)c3	Hematopoietic Prostaglandin D Synthase Inhibitor	HPGDS	56.9	0.0
2429	JZUFKLXOESDKRF-UHFFFAOYSA-N	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	SLC12A3 gene inhibitor	CA1,CA4,SLC12A3,CA5B	66.5	0.0
2430	IRWDVLZZYSYUAI-UHFFFAOYSA-N	CN1CCN(CC1)c2ccc(cc2)C(=O)NCc3cnc(C#N)nc3NCC(C)(C)C	Cathepsin K Inhibitors	CTSK	78.1	0.0
2431	YWJXCIXBAKGUKZ-HJJNZUOJSA-N	COc3c(O)cc2C(=O)O[C@@H]1C@@H C@H C@@HO[C@H]1c2c3O	Protein Tyrosine Phosphatase PTP-1B Inhibitors	PTPN1	65.3	0.0
2432	NORNNMHDCZHPNP-UHFFFAOYSA-N	SC2=NN=C(Cc1ccccc1)N2c3ccccc3	Neutral Sphingomyelinase (N-SMase) Inhibitors	SMPD2	63.8	0.0
2433	KSNUCNRMDYJBKT-UHFFFAOYSA-N	CC(=O)NCCCOc1ccc(cc1)C(=O)N2CCC(CC2)N4c3ccccc3CCC4=O	Vasopressin (AVP) V1a Antagonists	AVPR1A	54.8	0.0
2434	MLLQJNIKDWEEFT-UHFFFAOYSA-N	Nc1nccc(n1)Oc3ccc2c(cccc2c3)C(=O)Nc4cccc(c4)C(F)(F)F	Inhibitors of Signal Transduction Pathways;Protein Kinase Inhibitors	KDR	64.2	0.0
2435	BZCALJIHZVNMGJ-HSZRJFAPSA-N	Cc1cc(cc(C)c1c4cccc(COc3cc2OCC@@Hc2cc3)c4)OCCCS(C)(=O)=O	“Free Fatty Acid Receptor 1 (FFAR1; GPR40) Agonists”	FFAR1	78.4	0.0
2436	ALSKYCOJJPXPFS-BBRMVZONSA-N	CO[C@H]4CC=C2CCN3CCC1COC(=O)CC=1[C@]23C4	Nicotinic alpha4beta2 Antagonists	CHRNA4,CHRNB2	73.4	0.0
2437	SXHHURZUIGDYAR-QGZVFWFLSA-N	C[C@@H]1CCCN1c3cc(cc(Nc2cc(C#N)ccn2)n3)C4(C#N)CCN(C)CC4	MAP3K12 (DLK) Inhibitors	MAP3K12	12.4	10.3
2438	ONBSHRSJOPSEGS-INIZCTEOSA-N	CS(=O)(=O)c2ccc(Oc1cc(F)cc(C#N)c1)c3CC(F)(F)C@@Hc23	HIF2a / Hif-2 alpha inhibitor (gene: EPAS1);HIF2A inhibitor (HIF-2 alpha inhibitor)	EPAS1	77.9	0.0
2439	LGBAQQMSODJFGN-GFCCVEGCSA-N	CC@Hc5c(F)cc4ncccc4c5F	HGFR (MET;c-Met) Inhibitors	MET	52.6	0.0
2440	BBTMSQSMAGSWCB-UHFFFAOYSA-N	CC1(COCC(N)=N1)c2cc(ccc2F)NC(=O)c3ccc(Cl)cn3	beta-Secretase 1 (BACE1) Inhibitors;beta-Secretase 2 (BACE2) Inhibitors	BACE1,BACE2	66.3	0.0
2441	YQNRVGJCPCNMKT-LFVJCYFKSA-N	C=CCc3cccc(/C=N/NC(=O)CN2CCN(Cc1ccccc1)CC2)c3O	Apoptosis Inducers;Procaspase 3 Activators	CASP3	73.3	0.0
2442	HPMIIRRRPQSYSS-JOCHJYFZSA-N	CC1OC(=NC=1COc2cccc(c2)C(C)(C)C(=O)N3CCC[C@@H]3C(O)=O)c4ccc(Cl)c(F)c4	PPARalpha Agonists	PPARA	76.5	0.0
2443	AOJMWYPUZRQUTK-PWRODBHTSA-N	CCOCC@@HNC(=O)[C@@H]1CNCC@@HC(=O)N(C2CC2)c3cc(OC)c(cn3)C(C)C	Renin Inhibitors	REN	67.8	0.0
2444	LSFLAQVDISHMNB-AFARHQOCSA-N	Nc1ncnc2c1C(=CN2[C@@H]4CC@@HC4)c5cccc(c5)OCc6ccccc6	IGF-1R Inhibitors;Inhibitors of Signal Transduction Pathways;Angiogenesis Inhibitors	IGF1R	97.0	2.4
2445	HOSPRUSAKFDVHP-GOSISDBHSA-N	CC@@Hc5ccccc5	EGFR (HER1;erbB1) Inhibitors;VEGFR Inhibitors;Angiogenesis Inhibitors	EGFR,ERBB2,ABL1	66.6	0.0
2446	NNACHAUCXXVJSP-UHFFFAOYSA-N	Clc2ccc(CCCOCCCN1CCCCC1)cc2	Histamine H3 Receptor Inverse Agonists;Histamine H3 Receptor Antagonists	HRH3	68.3	0.0
2447	PVQUVXVUIZZLMP-UHFFFAOYSA-N	COc1c(cc(cc1OC)Nc4nc2c(C=NN2c3ccc(cc3)OC)cn4)OCCCN5CCN(C)CC5	TBK1 inhibitor	IKBKE,TBK1	76.5	0.0
2448	HASGWVOTHYCRIP-UHFFFAOYSA-N	NC(=N)Nc1ccc(Cl)c(c1)C(F)(F)F	5-HT3 receptor agonist	HTR3B,HTR3C,HTR3D,HTR3E	60.2	0.0
2449	SDKLWMXBZVGUHI-XPALAHHGSA-N	NC(=N)Nc6ccc(CNC(=O)N1CCN(CC1)C(=O)O[C@@H]2COC3C@@HOC(=O)N4CCN(CC4)C(=O)NCc5ccc(cc5)NC(N)=N)cc6	Known Tryptase inhibitor	TPSB2	54.7	0.0
2450	VHSVKVWHYFBIFJ-HKZYLEAXSA-N	CC(=O)c5ccc4NC@@H[C@H]3CC=C[C@H]3c4c5	GPER agonist;Estrogen (GPR30) Receptor Agonists	GPER1	53.8	0.0
2451	KRCUWCAUDKTMPB-UHFFFAOYSA-N	OC(=O)c5ccc(CN(Cc1cccc(F)c1)c2ccc(cc2)OCc4ccc3ccccc3n4)cc5	Lipoxygenase Inhibitors;Non-Steroidal Antiinflammatory Drugs	ALOX5	72.5	0.0
2452	GJNDXQBALKCYSZ-RYUDHWBXSA-N	CC(C)C@HC(=O)NC@@HC(O)=O	Calpain Inhibitors	CAPN1	64.7	0.0
2453	CYOHGALHFOKKQC-UHFFFAOYSA-N	CN3C=Nc2c(F)c(Nc1ccc(Br)cc1Cl)c(cc23)C(=O)NOCCO	MEK1 Inhibitors;MEK2 Inhibitors;Inhibitors of Signal Transduction Pathways	MAP2K1,MAP2K2	73.9	0.0
2454	CKNAQFVBEHDJQV-UHFFFAOYSA-N	CC1C(=S)SSC=1c2cnccn2	AMPK Activator;Nuclear Factor, Erythroid Derived 2, Like 2 (Nrf2) Activators;S6K1 Inhibitor	NFE2L2	50.1	0.0
2455	WHUUTDBJXJRKMK-GSVOUGTGSA-N	NC@HC(O)=O		GRIA4,GRIK3,GRIK5	48.6	0.0
2456	XRXDAJYKGWNHTQ-UHFFFAOYSA-N	C1CN(CCN1)c3ccc2ccccc2n3	5-HT3 receptor agonist selective against 5-HT1B	HTR3B,HTR3C,HTR3D,HTR3E	53.8	0.0
2457	YKRHGHVJNYCHEN-UHFFFAOYSA-N	Cc1ccc(cc1N3N=CC(C(=O)c2ccccc2)=C3N)C(=O)NC4CC4	p38 MAPK Inhibitors	MAPK14	67.2	0.0
2458	QXWZQTURMXZVHJ-UHFFFAOYSA-N	CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(c(n1)c2ccccc2)c3ccccc3	Prostanoid IP Agonists	PTGIR	69.2	0.0
2459	PIBITIKJRIGPID-UHFFFAOYSA-N	CC(C)Oc1cc(ccc1Nc3ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n3)N4CCC(CC4)N5CCN(C)CC5	ALK Inhibitors	ALK	66.0	0.0
2460	YTRNLFYTHYWDAU-KDOFPFPSSA-N	OC(=O)C[C@@]2(O)CC@@HOC2=O	ATP citrate lyase inhibitor	ACLY	63.7	0.0
2461	WHSIXKUPQCKWBY-IOSLPCCCSA-N	Nc1ncnc2c1C(I)=CN2[C@@H]3OC@H C@@H[C@H]3O	Adenosine kinase inhibitor	ADK,AK1,AK2,AK4,AK5,AK3,AK7,AK8,AK6	47.0	0.4
2462	WCQNUEKQADFUPV-UHFFFAOYSA-N	COC2=NN1C=C(N=C1S2)C4=C(CO)N(Cc3ccccc3Cl)c5ccc(cc45)OC(F)(F)F	PAR4 antagonist	F2RL3	55.7	0.0
2463	WIGIZIANZCJQQY-RUCARUNLSA-N	CCC3=C(C)CN(C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)N[C@@H]2CCC@@HCC2)C3=O	K(ATP) Channel Blockers	ABCC8,ABCC9,KCNJ8,KCNJ11	72.0	0.0
2464	RGXYYAZGELLKDA-UHFFFAOYSA-N	[O-][N+](=O)C1=CC=C(SCCCCCCO)C2=NON=C12	Glutathione-S-Transferase P1 (GSTP1) Inhibitors	GSTM2,GSTP1	35.9	3.0
2465	MJQMRGWYPNIERM-HNNXBMFYSA-N	C[C@]1(CCSC(N)=N1)c3cc(c2cncnc2)c(F)cc3F	BACE1 gene inhibitor	BACE1	65.8	0.0
2466	NTHMDFGHOCNNOE-ZJUUUORDSA-N	CSC[C@H]3CN(Cc1cnc2c(N)ncnc12)C[C@@H]3O	Methylthioadenosine Phosphorylase (MTAP) Inhibitors	MTAP	66.6	0.0
2467	OBZCWUUQSDVACZ-UHFFFAOYSA-N	CC3=CC(NC(=O)c2ccc1CNCCc1c2)=NN3Cc4cc(Cl)ccc4OCC5CC5	SCD gene inhibitor	SCD	53.6	0.0
2468	JEGHXKRHKHPBJD-UHFFFAOYSA-N	CS(=O)(=O)N2CCc1c(nc(nc12)N3CCOCC3)c4cnc(N)nc4	Phosphatidylinositol 3-Kinase beta (PI3Kbeta) Inhibitors;Phosphatidylinositol 3-Kinase alpha (PI3Kalpha) Inhibitors;Phosphatidylinositol 3-Kinase gamma (PI3Kgamma) Inhibitors	PIK3CA,PIK3CB,PIK3CG	62.0	0.0
2469	RJIWZDNTCBHXAL-UHFFFAOYSA-N	[O-][N+](=O)c1ccc(O)c2ncccc12	Antibiotic;Chelator;Methionine Aminopeptidase-2 (MetAP2) Inhibitors;Angiogenesis Inhibitors	METAP2,SIRT2,SIRT1	57.7	0.0
2470	CRFFZGAVKNNBKJ-UHFFFAOYSA-N	CCCOc1ccc(cc1C3NC(=O)C2C(C)=NN(C)C=2N=3)NS(C)(=O)=O	Phosphodiesterase Inhibitors	PDE5A	75.2	0.0
2471	BWUYGRHIDKUYBU-UHFFFAOYSA-N	Cc1ccc(cc1)c2ccc(CNCCCP(O)(O)=O)nc2c3ccccc3	Lysophospholipid edg3 (S1P3) Receptor Antagonists;Lysophospholipid edg1 (S1P1) Receptor Agonists	S1PR1,S1PR3	65.0	0.0
2472	HXGBXQDTNZMWGS-UHFFFAOYSA-N	NC(=O)C(C3CCN(CCc2ccc1OCCc1c2)C3)(c4ccccc4)c5ccccc5	Muscarinic M5 receptor antagonist	CHRM5	73.1	0.0
2473	UUCCOLYYQJSQJL-UHFFFAOYSA-N	CCN1CCN(CC1)c3cc(C)c2cc(ccc2n3)NC(=O)COc4ccc(Cl)cc4	Melanin-Concentrating Hormone MCH-R1 (SLC-1) Receptor Ligands	MCHR1	66.8	0.0
2474	ISMHAZMNDUAHLK-UHFFFAOYSA-N	OC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc2cccnc2	Prostanoid TP Antagonists;Thromboxane Synthase Inhibitors	TBXA2R,TBXAS1	63.4	0.0
2475	LUJZZYWHBDHDQX-QFIPXVFZSA-N	CC4C(=CN5N=CN=C(Nc3cc2C=NN(Cc1cccc(F)c1)c2cc3)C=45)NC(=O)OC[C@@H]6COCCN6	EGFR (HER1;erbB1) Inhibitors;HER2 (erbB2) Inhibitors;HER3 (erbB3) Inhibitors;HER4 (erbB4) Inhibitors	EGFR,ERBB2,ERBB3,ERBB4	51.6	0.0
2476	GYHZBYPKMNZJKG-UHFFFAOYSA-N	CSc1cccc(c1)NC(=O)Nc2cccc3ccc(O)cc23	TRPV1 (Vanilloid VR1 Receptor) Antagonists	P2RX1,TRPV1	64.3	0.0
2477	SVJMLYUFVDMUHP-UHFFFAOYSA-N	COC(=O)C4=C(C)NC(C)=C(C(=O)OCCCN1CCC(CC1)(c2ccccc2)c3ccccc3)C4c5cc(ccc5)N+=O	“Adrenergic receptor modulator;Calcium Channel Blockers”;Adrenergic receptor modulator;Calcium Channel Blockers	ADRA1B,CACNA1I,CACNA1H,CACNA1G	64.0	0.0
2478	HRNLUBSXIHFDHP-UHFFFAOYSA-N	Nc1ccccc1NC(=O)c4ccc(CNc2nccc(n2)c3cccnc3)cc4	HDAC1/2;Apoptosis Inducers;Histone Deacetylase 1 (HDAC1) Inhibitors	HDAC1,HDAC2,HDAC3	20.8	8.3
2479	WPHIEFHDFQKSGI-UUOWRZLLSA-N	NC(=O)CCC(=O)N[C@@H]4CN2C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)[C@]2(Cc3ccc(C#N)cc3)C4	Cell Adhesion Inhibitors;Integrin alphaLbeta2 (LFA-1) Antagonists;Tachykinin NK1 Antagonists	TACR1	64.1	0.0
2480	JRVXFGNCHKHBPA-UHFFFAOYSA-N	COc1ccc(cc1COc2ccc(cc2)NC(C)=O)C4Nc3cccc(O)c3C(=O)N4Cc5ccccc5	Thyroid stimulating hormone receptor antagonist	TSHR	56.4	0.0
2481	VTGBZWHPJFMTKS-UHFFFAOYSA-N	CCc1ccc(cc1)OCc2ccccc2C(=O)Nc4ccc3nc(C)cc(N)c3c4	OPRL1 gene inhibitor;OPRM1 gene inhibitor	OPRL1,OPRM1	11.5	14.7
2482	ATEBXHFBFRCZMA-VXTBVIBXSA-N	CO[C@H]3/C=C/O[C@@]6(C)Oc5c(C)c(O)c4c(C2=NC1(CCN(CC(C)C)CC1)NC2=C(NC(=O)()=C/C=C/C@H C@H C@@H C@@H C@@H C@H[C@@H]3C)C4=O)c5C6=O	DNA-Directed RNA Polymerase Inhibitors	POLRMT	58.2	0.0
2483	WKSHMJCYWFOADB-UHFFFAOYSA-N	CN(C(=O)OC1=NSN=C1N2CCOCC2)C3CCCCCCC3	ABHD6 Inhibitor	ABHD6	64.9	0.0
2484	REKSFCCYDQMSIN-UHFFFAOYSA-N	CC(C)N3C=Nc2c(NCc1cccc(c1)C(F)(F)F)ncnc23	Casein kinase-I alpha inhibitor;Casein kinase-I delta inhibitor	CSNK1A1,CSNK1D	58.9	0.0
2485	VFPSHYIQSHKAFX-UHFFFAOYSA-N	O=S(=O)(c1ccccc1)C4N=NN5C2C=CSC=2C(NCC3CCCO3)=NC=45	HTR6 antagonist;5-HT6 Antagonists	HTR6	79.3	0.0
2486	BGRJTUBHPOOWDU-UHFFFAOYSA-N	CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(N)(=O)=O	Dopamine D2 Antagonists;Carbonic Anhydrase Type VII Inhibitors	CA7,CA12,DRD2	69.3	0.0
2487	OEBPANQZQGQPHF-UHFFFAOYSA-N	CN2C(=O)C=C(NCCN(CCO)CCCc1ccc(cc1)N+=O)N(C)C2=O	Potassium Channel Blockers;K(V)11.1 (erg1) Channel Blockers	KCNH2	52.5	0.0
2488	SCNILGOVBBRMBK-SDBHATRESA-N	Nc2nc(Nc1ccccc1)nc3c2N=CN3[C@@H]4OC@H C@@H[C@H]4O	ADORA2A agonist;ADORA2B agonist;Adenosine A2A Agonists;Adenosine A2B Agonists	ADORA2A,ADORA2B	54.3	0.0
2489	UCTWMZQNUQWSLP-VIFPVBQESA-N	CNCC@Hc1ccc(O)c(O)c1	Adrenergic Agonists	ADRA1B,ADRA1A,ADRA2B,ADRB1,ADRB2,CA1	48.7	0.0
2490	JCXKHYLLVKZPKE-UHFFFAOYSA-N	NN2N=Nc1ccccc12	Cytochrome P450 Inhibitors	CYP2W1	61.7	0.0
2491	KKBIUAUSZKGNOA-HNAYVOBHSA-N	CC(=O)SCC@@HC(=O)NC@@HC(=O)OCc3ccccc3	Angiotensin-I Converting Enzyme (ACE) Inhibitors;Neprilysin (Enkephalinase, Neutral Endopeptidase, NEP) Inhibitors	ACE,MME	67.3	0.0
2492	KAXNDTMKFONXJM-UHFFFAOYSA-N	COc1ccc(cc1S(=O)(=O)Nc2ccc(O)cc2)C4SC(NC(=O)C3CCCC3)=NC=4C	PI4K inhibitor	PI4KA	62.2	0.0
2493	VVSOHUNZJUMVHS-UHFFFAOYSA-N	O=C(CCCN1CCC(CC1)NC(=O)c2ccccc2)c3ccccc3	alpha1-Adrenoceptor Antagonists	ADRA1B,HTR1E,HTR1F	63.4	0.0
2494	PHHZKBMVRPULAW-UHFFFAOYSA-N	Cc2cc(cc(C(=O)NNS(=O)(=O)c1ccccc1)c2F)c3ccccc3		KAT6A	61.4	0.0
2495	VUIITYLFSAXKIQ-UHFFFAOYSA-N	CNCCN1CCC(CC1)c4cc(CN(C)C(=O)c2cccc(c2)Oc3ccccc3)ccn4	inhibitor of PRMT4	CARM1	57.3	0.0
2496	BPBPYQWMFCTCNG-UHFFFAOYSA-N	CCC(C)SSC1NC=CN=1	Thioredoxin 1 competitive irrreversible inhibitor	TXN,TXNRD1,TXNRD2	68.2	0.0
2497	YIDDLAAKOYYGJG-UHFFFAOYSA-N	CC(C)N1C=NN=C1c5cccc(NC(=O)c2cc(c(C)cc2F)N3C=NC(=C3)C4CC4)n5	MAP3K5 inhibitor	MAP3K5	73.3	0.0
2498	IYNDTACKOAXKBJ-UHFFFAOYSA-N	OCCCNc1cc(ccn1)c3ccnc(Nc2cccc(Cl)c2)n3	Protein Kinase C (PKC) Inhibitors;CDK1 Inhibitors;CDK2 Inhibitors	CDK1,CDK2	15.0	9.0
2499	AFMXVBAHMGWYAZ-UHFFFAOYSA-N	Cc1ccc(cn1)c5ccnc(Nc2cc(ccc2C)NC(=O)c4ccc(CN3CCN(C)CC3)cc4)n5	Inhibitors of Signal Transduction Pathways;KIT (C-KIT) Inhibitors	KIT	74.6	0.0
2500	VEPKQEUBKLEPRA-UHFFFAOYSA-N	O=C2N=CN1N=C(C=CC1=C2c3c(Cl)cccc3Cl)Sc4ccc(F)cc4F	P38 alpha MAP kinase inhibitor	MAPK14	63.2	0.0
2501	PHWBOXQYWZNQIN-UHFFFAOYSA-N	Clc1ccccc1CN3CCC2SC=CC=2C3	P2Y12 (P2T) Antagonists	P2RY12	65.6	0.0
2502	NOYPYLRCIDNJJB-UHFFFAOYSA-N	COc1cc(cc(OC)c1OC)NCc3ccc2nc(N)nc(N)c2c3C	Antimetabolites;Dihydrofolate Reductase (DHFR) Inhibitors	DHFR	66.1	0.0
2503	SRPNQDXRVRCTNK-UHFFFAOYSA-N	CC(C)(C)C(=O)NCCCC(O)=O	CRF Receptor Antagonists	CRHR1,CRHR2	69.7	0.0
2504	PDOQBOJDRPLBQU-QMMMGPOBSA-N	CC@Hc3ncc(F)cn3	Jak2 Inhibitors	JAK1,JAK2	41.6	0.0
2505	XYNNEMHCLNODBL-UHFFFAOYSA-N	Cc1ccc(cc1NC(=O)CC34CC2CC(CC(C2)C3)C4)C(=O)N5CC6CNCC(C5)O6	P2X7 Receptor Antagonists	P2RX7	69.3	0.0
2506	PIAWQVCBQLTEIY-UHFFFAOYSA-N	CN3N=CC1=C(SC(=NN1C)SCc2ccc(Cl)cc2Cl)C3=O		GPR65	63.1	0.0
2507	TVTXCJFHQKSQQM-LJQIRTBHSA-N	COc1cc(ccc1NC(=O)[C@@H]2NC@@H C@@([C@H]2c3cccc(Cl)c3F)c4ccc(Cl)cc4F)C(O)=O	Mdm2 p53-binding protein inhibitor	MDM2	71.9	0.0
2508	VPEOEBSAJZUAHP-UHFFFAOYSA-N	Cc2cnc(Nc1cccc(c1)S(C)(=O)=O)nc2c3cccc4NC=Cc34	CDK gene inhibitor	CDK2,CDK5,CDK7,CDK9,CDK4	50.3	0.0
2509	JGWRKYUXBBNENE-UHFFFAOYSA-N	FC(F)(F)c4ccc(CNc3ccc(CC1=CNc2ncc(Cl)cc12)cn3)cn4	CSF1R inhibitor	CSF1R	75.4	0.0
2510	YAOAMZOGXBMLFQ-UHFFFAOYSA-N	NCCCCCCCNC(N)=N	DHPS inhibitor	DHPS	55.6	0.0
2511	VQHKDCUXFKNNMT-ODCIPOBUSA-O	CC[N+]2(C/C1/CCCCCC)CCC(CC2)NC(=O)C5c3cc(Cl)ccc3Oc4ccc(Cl)cc45	CCR3 antagonist	CCR1,CCR3	47.3	0.0
2512	CQPMMSAANJNLLH-BDJLRTHQSA-N	C[C@@H]1CN(CCN1C(=O)c2ccc(C#N)cc2)C(=O)C@@(O)C(F)(F)F	Pyruvate Dehydrogenase Kinase (PDHK;PDK) Inhibitors	PDK2,PDK3,PDK4	73.7	0.0
2513	QHROTRMCFDABAL-UHFFFAOYSA-N	Nc1ccccc1S(=O)(=O)N3C(=O)Nc2cc(Cl)ccc2C3=O	Chymase Inhibitors	CMA1	62.6	0.0
2514	PYEBKOFMWAMBFV-UHFFFAOYSA-O	CCN+(CC)CC(=O)Nc1c(C)cccc1C	BLMH gene inhibitor	BLM	59.9	0.0
2515	XUZWTJRGKMQTGI-UHFFFAOYSA-N	CC(C)(C)C4N=C(Nc3nnc(Cc1ccncc1)c2ccccc23)SC=4C#N	Drugs Acting on Estrogen Receptors (ER);Glucocorticoid Receptor (GR) Antagonists;Androgen Receptor Antagonists;Mineralocorticoid Receptor (MR) Antagonists	AR,NR3C2,PGR	62.4	0.0
2516	GQEOCXVLXYTOAW-HSZRJFAPSA-N	CO[C@@H]1CCN(CC1(C)C)c3nc(nc2CCN(Cc23)C4=C(Cl)C(=NN4C)C5CC5)c6c(C)ccc7NN=C(C)c67	C5a Receptor antagonist	C5AR1	56.1	0.0
2517	SBOKKVUBLNZTCT-OUKQBFOZSA-N	Oc3nc1ccc(Cl)cc1c(c2ccccc2)c3C(=O)/C=C/C5Nc4ccccc4N=5	Apoptosis Inhibitors;PKB alpha/Akt1 Inhibitors	AKT1	39.3	2.7
2518	TXEIIPDJKFWEEC-UHFFFAOYSA-N	OC(=O)c2ccc1N=C(Oc1c2)c3cc(Cl)cc(Cl)c3	Transthyretin tetramer stabilizer	TTR	62.5	0.0
2519	KNBWKJBQDAQARU-KSSCSKLYSA-N	OC(=O)c1ccc(cc1)O[C@@H]2CCC@HNC(=O)NC45CC3CC(CC(C3)C4)C5	Soluble Epoxide Hydrolase Inhibitors	EPHX2	56.9	0.0
2520	RGLYKWWBQGJZGM-ISLYRVAYSA-N	CC/C(=C(/CC)ccc(O)cc1)/c2ccc(O)cc2	Chloride Channel Blockers;Estrogen Receptor (ER) Agonists	ESR1,ESR2	46.9	0.0
2521	UQHKJRCFSLMWIA-UHFFFAOYSA-N	CN5C=C(C1C(=O)NC(=O)C=1C2=CN(CCCN)c3ccccc23)c4ccccc45	Non-Steroidal Antiinflammatory Drugs;Protein Kinase C (PKC) Inhibitors	CAMK2D,PRKCA	83.5	1.0
2522	HHRPVOWUBGBVDY-UHFFFAOYSA-N	O=C(NCc1ccccn1)c2ccnc(c2)N4CCN(Cc3ccc(cc3)C(F)(F)F)C4=O	SCD inhibitor	SCD	65.1	0.0
2523	FPOBKZCHKXONBB-UHFFFAOYSA-N	NC(=O)N(O)CC2COc1ccc(cc1C=2)Oc3ccccc3	Lipoxygenase Inhibitors;Non-Steroidal Antiinflammatory Drugs	ALOX5	68.6	0.0
2524	XHOUYEFJMAJKSB-UHFFFAOYSA-N	CC(C)CCOc1cccc(c1)C4C(C(=O)c3cc2CC(C)Oc2cc3)=C(O)C(=O)N4C6=Nc5ccc(F)cc5S6	MAP3K5 gene inhibitor	MAP3K5	77.3	0.0
2525	XASXTBSHBDYHAT-JOCHJYFZSA-N	Cc1ncccc1C2=C(Cl)Sc3ccc(cc23)NC(=O)NCC(=O)NCCCN(C)[C@@H]4CCCN(C4)c5ncnc6NC=Cc56		DOT1L	72.1	0.0
2526	JIVPVXMEBJLZRO-UHFFFAOYSA-N	NS(=O)(=O)c1cc(ccc1Cl)C3(O)NC(=O)c2ccccc23	Carbonic Anhydrase Type VII Inhibitors	CA1,CA4,CA5A,CA7,CA12,CA5B	80.4	0.0
2527	CMYCCJYVZIMDFU-UHFFFAOYSA-N	C=CCN(C)CCCCCCOc2ccc(C(=O)c1ccc(Br)cc1)c(F)c2	lanosterol synthetase inhibitor	LSS	68.9	0.0
2528	HWXVDEAMULKKDC-UHFFFAOYSA-N	CCCCNC(=O)Oc1ccc(cc1)OCc2ccccc2	Fatty Acid Amide Hydrolase (FAAH) Inhibitors	FAAH	64.8	0.0
2529	VHGCDTVCOLNTBX-QGZVFWFLSA-N	CNCCC@@Hc2ccccc2	Norepinephrine Transporter (NET) Inhibitors	SLC6A2	77.7	0.0
2530	BPNUQXPIQBZCMR-IBGZPJMESA-N	CC1=NNc2ccc(cc12)c3cncc(c3)OCC@@HCc4ccccc4	cAMP-Dependent Protein Kinase (PKA) Inhibitors;Inhibitors of Signal Transduction Pathways;PKB alpha/Akt1 Inhibitors	PRKACA,PRKACB,PRKACG	22.1	11.4
2531	LWULHXVBLMWCHO-UHFFFAOYSA-N	COc1cccc(OC)c1C2=CC(=NN2c3ccc(cc3C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC5(C(O)=O)C4CC6CC(C4)CC5C6	NTSR1 antagonist;NTSR2 antagonist;Neurotensin Antagonists	NTSR1,NTSR2	73.7	0.0
2532	WXXSNCNJFUAIDG-UHFFFAOYSA-N	COC(=O)N(C)c1c(N)nc(nc1N)C3=NN(Cc2ccccc2F)c4ncccc34	Guanylate Cyclase Activators	GUCY1A2	67.3	0.0
2533	ULNXAWLQFZMIHX-UHFFFAOYSA-N	CCCC1C=C(C)NC(=O)C=1CNC(=O)c2cc(cc3c2C=NN3C(C)C)c4ccnc(c4)N5CCN(C)CC5	PRC2/EZH2;EZH2 gene inhibitor	EZH2	74.9	0.0
2534	YBTIDKMFVSZULE-HOTGVXAUSA-N	NC1=NC(=O)N(C=C1F)[C@H]2CCC@@HNC(=O)c3cc(ccn3)C5=Cc4ccccc4S5	DCK gene inhibitor;Deoxycytidine kinase-1 inhibitor	DCK	70.1	0.0
2535	QPCVHQBVMYCJOM-UHFFFAOYSA-N	CCCOC(C(=O)OC1CCN(C)CC1)(c2ccccc2)c3ccccc3	Muscarinic Antagonists	CHRM1,CHRM2,CHRM3	66.9	0.0
2536	WSEQXVZVJXJVFP-UHFFFAOYSA-N	CN(C)CCCC2(OCc1cc(C#N)ccc12)c3ccc(F)cc3	5-HT Reuptake Inhibitors	SLC6A4	65.1	0.0
2537	BZFGYHOKTSIEDA-VMPREFPWSA-N	C=CCN5CC(=O)N3C@HN5C(=O)NCc6ccccc6	Wnt signaling inhibitor, Inhibitor of beta-catenin/TCF transcription	CTNNB1	45.3	0.0
2538	IVUGBSGLHRJSSP-UHFFFAOYSA-N	CC(C)C(=O)NC1=NC=C(S1)C2=CC(=NN2c3c(Cl)cccc3Cl)C(F)F	LIM kinase-1 inhibitor;LIM kinase-2 inhibitor	LIMK1,LIMK2	67.2	0.0
2539	UNJUKEICOWKRIH-MGBGTMOVSA-N	COc1ccc(cc1)S(=O)(=O)N4Cc2cc(ccc2N(CC3=CN=CN3C)C[C@H]4Cc5ccc(cc5)OC(=O)NCc6ccccc6)C7=CC=C(C#N)O7	Geranylgeranyl Transferase Type I (GGTase-I) Inhibitors;Rab GGTase Inhibitors	RABGGTA,RABGGTB	51.9	0.0
2540	GGQCIOOSELPMBB-UHFFFAOYSA-N	COc1ccccc1c3cc(Nc2cccc(CS(N)(=O)=O)c2)ncn3	CDK9 inhibitor	CDK9	82.7	0.0
2541	JPPYWKVKLSBQJM-UHFFFAOYSA-N	CCCc1cc(ccc1OC(C(=O)NS(=O)(=O)c2ccc(cc2)C(C)C)c4cc3OCOc3cc4)C(O)=O	Endothelin Receptor Antagonists;Endothelin ETA Receptor Antagonists;Endothelin ETB Receptor Antagonists	EDNRA,EDNRB	66.5	0.0
2542	RSPDBEVKURKEII-ZCFIWIBFSA-N	O=C2NC(=S)N(C[C@H]1CCCO1)C3N=CNC2=3	Myeloperoxidase Inhibitors	MPO	61.2	0.0
2543	JYSLFQTWNRYWJT-UHFFFAOYSA-N	CC(C)NCCCN2C(=Nc1c(N)ncnc12)Sc3cc(Cl)cc(Cl)c3	inhibitor of Grp94	HSP90B1	56.9	0.0
2544	NMTKJEZOWHRAQY-UHFFFAOYSA-N	COc1ccc2cncc(Cc3nc4n(CC(C)C)c(=O)n(C)c(=O)c4[nH]3)c2c1	Phosphodiesterase V (PDE5A) Inhibitors	PDE5A	56.5	0.0
2545	WZFNBQBUDJACCD-ZSYWEHCUSA-N	CO[C@H]3C[C@@H]1CCC@@H C@@(O1)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC@@H C@HC[C@@H]6CCC@@H C@@HOC	FK506-Binding Protein 52 (FKBP52) Inhibitors;L-Type Calcium Channel Blockers;Neurotrophic Agents;Signal Transduction Modulators	FKBP4	50.7	0.0
2546	RRKKJYBCPXAJAO-IBGZPJMESA-N	NC(=N)NCCCC@HC(O)=O	C3AR1 antagonist	C3AR1	70.4	0.0
2547	ZTQLCNOQWGSELY-UHFFFAOYSA-N	CN1C(=NC2=C1C(=O)N(C)C(=O)N2CC#Cc3cccc(O)c3)S(C)(=O)=O		MLKL	48.8	0.0
2548	QAIPRVGONGVQAS-DUXPYHPUSA-N	OC(=O)/C=C/c1ccc(O)c(O)c1	5-Lipoxygenase Inhibitors;HIV Integrase Inhibitors;Antioxidants	ALOX5	30.2	4.8
2549	AIXMJTYHQHQJLU-UHFFFAOYSA-N	COC(=O)CC1CC(=NO1)c2ccc(O)cc2	Macrophage Migration Inhibitory Factor (MIF) Inhibitors	MIF	59.8	0.0
2550	STRAIBOPIVXLQO-UHFFFAOYSA-N	Nc4nc(N)c(F)c(C1NC(=C(N=1)c2ccc(F)cc2)c3ccncc3)c4F	p38 MAPK Inhibitors	MAPK14,MAPK13	41.2	1.2
2551	XHKRPARFGAVJRB-LQGKIZFRSA-N	C(=N/NC1NCCN=1)ccc(=N2NCCN=2)cc3	CXCR4 antagonist	CXCR4	65.3	0.0
2552	GVKXFVCXBFGBCD-JRPGFILLSA-N	COC(=O)[C@@H]4C@@H[C@@]3(Oc2cc(cc(OC)c2[C@]3(O)[C@@H]4O)O[C@@H]5OC@H C@@HCO)c6ccc(cc6)OC	Elongation factor 1 alpha inhibitor;Translation Inhibitor	EIF4A1,EIF4A2,EIF4A3	68.0	0.0
2553	PCMORTLOPMLEFB-ONEGZZNKSA-N	COc1cc(/C=C/C(O)=O)cc(OC)c1O	GABA(A) Receptor Agonists;Antioxidants;Alleviation of Cartilage Destruction	KEAP1	82.0	0.0
2554	UJORPFQWUKFXIE-UHFFFAOYSA-N	CCOc5cc(F)c(CN4N=C(c2ncc(OC)c(Nc1ccncc1)n2)C3CCCC=34)c(F)c5	BUB1 mitotic checkpoint serine/threonine kinase inhibitor	BUB1	67.7	0.0
2555	GVCWUAXAZPVAER-IXZFBDPMSA-N	CC(C)CC@HC(O)=O	Anti-CEACAM5 (CD66e)	CEACAM5	62.1	0.0
2556	XAUDJQYHKZQPEU-KVQBGUIXSA-N	NC2N=CN([C@H]1CC@H C@@HO1)C(=O)N=2	DNMT1;Antimetabolites;DNA Methyltransferase (DNMT) Inhibitors	DNMT1,DCK	62.1	0.0
2557	IFLVGRRVGPXYON-UHFFFAOYSA-N	NC(=O)C24NC(Cc1ccccc12)c3ccccc34	NMDA Antagonists;Sodium Channel Blockers	GRIN2A,GRIN2B	61.8	0.0
2558	XJGVXQDUIWGIRW-UHFFFAOYSA-N	CN1CCN(CC1)C3=Nc2ccccc2Oc4ccc(Cl)cc34	Dopamine D4 Receptor Ligands;Dopamine D2 Antagonists;Dopamine D1 Receptor Ligands;Dopamine D3 Receptor Ligands;5-HT2 Antagonists	DRD1,DRD2,DRD3,DRD4,HTR2A	67.5	0.0
2559	IGUBBWJDMLCRIK-UHFFFAOYSA-N	CNC(=O)c1ccccc1Nc4cc(Nc2ccc(cc2OC)N3CCOCC3)ncc4C(F)(F)F	FAK inhibitor	PTK2	63.4	0.0
2560	SGKXHMJBGTURGB-UHFFFAOYSA-N	CC5=C(NC(=O)C1=NOC2=C1CCCc3cc(ccc23)OC(F)(F)F)C(=O)N(c4ccccc4F)N5C	SMAD-1 inhibitor;SMURF1 inhibitor	SMURF1	64.1	0.0
2561	QMBFDOJGIXJMAA-UHFFFAOYSA-N	CC(=O)N(C)c1ccc(cc1)Nc4nc(NC2CCC2)c3N=CNc3n4	Syk Kinase Inhibitors	SYK	57.1	0.0
2562	FDLOBNTWQDSHPF-UHFFFAOYSA-N	CC(C)c1cc(ccc1O)Oc2c(Br)cc(CC(O)=O)cc2Br	Thyroid Hormone Receptor beta Agonists	THRA,THRB	64.5	0.0
2563	XTKLTGBKIDQGQL-UHFFFAOYSA-N	Cc4c(CN2C(C)=Nc1c(cc(cc12)N3CCOCC3)C(O)=O)cccc4C(F)(F)F	PI3Kbeta inhibitor	PIK3CB	63.3	0.0
2564	BUOWEYLLAFLKCW-FQEVSTJZSA-N	O=C(Nc1ccccc1)Nc5cnc4O[C@]2(CN3CCC2CC3)Cc4c5	Neuromedin U Receptor 2 (NMU2) Ligands	NMUR2	65.6	0.0
2565	YSTVFDAKLDMYCR-NDEPHWFRSA-N	Cc5cc(CN4C=NC3CN(C(=O)C(c1ccccc1)c2ccccc2)C@@HC(O)=O)ccc5N(C)C	AGTR2 antagonist	AGTR2	68.9	0.0
2566	JUJPKFNFCWJBCX-UHFFFAOYSA-N	Nc3nc(OCC1=CC(Br)=CS1)c2NC=Nc2n3	MGMT gene inhibitor	MGMT	73.0	0.0
2567	VYOCYWDJTQRZLC-KCDKBNATSA-N	C[C@@H]1NCC@@H C@H[C@@H]1O		FUCA1	78.4	0.0
2568	GZKLJWGUPQBVJQ-UHFFFAOYSA-N	O=C1NCCN1CCN2CCC(CC2)C4=CN(c3ccc(F)cc3)c5ccc(Cl)cc45	5-HT2A Antagonists;Dopamine D2 Antagonists	ADRA1B,HTR1E,HTR1F	75.4	0.0
2569	WBKCKEHGXNWYMO-UHFFFAOYSA-N	CCOC(=O)CCNc1cc(nc(n1)c2ccccn2)N4CCc3ccccc3CC4	pan-KDM6 family (KDM6A / KDM6B / UTY);Histone demethylation inhibitors;KDM6A gene inhibitor, KDM6B gene inhibitor	KDM6A,KDM6B	78.1	0.0
2570	WEUJYFZQFFQFND-UHFFFAOYSA-N	NC3=NNc4nc(c2CN(Cc1ccccc1)CCc2c34)N5CCCCC5	ADAM17 (TNF-alpha-Converting Enzyme (TACE) Inhibitors);MMP-13 (Collagenase 3) Inhibitors;MMP-1 (Interstitial Collagenase) Inhibitors;MMP-2 (Gelatinase A) Inhibitors;MMP-3 (Stromelysin 1) Inhibitors;MMP-9 (Gelatinase B) Inhibitors;BRS3 agonist	BRS3	53.7	0.0
2571	IDFOCEQDKOOOER-UHFFFAOYSA-N	CC2=C(Cc1ccccc1)C(=O)Oc3cc(O)ccc23	17beta-Hydroxysteroid Dehydrogenase Type 3 (17beta-HSD3) Inhibitors	HSD17B3	79.2	0.0
2572	NUUSUAWULNXMGF-UHFFFAOYSA-N	O=C(Nc1ccc(Cl)c(Cl)c1)Nc3ccc2N=NSc2c3	Eukaryotic Translation Initiation Factor 2-alpha Kinase 1 (HRI) Activators	EIF2AK1	12.2	12.8
2573	CVOUSAVHMDXCKG-UHFFFAOYSA-N	O/N=C1(=O)Nc2c(Cl)c(Cl)ccc\12	Intermediate Conductance K(Ca) 3.1 (IKCa1;Gardos channel, SK41, IK1) Channel Activators;Small Conductance SK(Ca) 2.1 (SK1, SKCa1) Channel Activators;Small Conductance SK(Ca) 2.2 (SK2, SKCa2) Channel Activators;Small Conductance SK(Ca) 2.3 (SK3, SKCa3, hKCa3) Channel Activators	KCNN1,KCNN2,KCNN3	60.0	0.0
2574	YDYSCRZHYWLSPQ-INIZCTEOSA-N	NC@@HC(=O)N2CCCC2	Dipeptidyl Peptidase IV (CD26;DPP-IV;DP-IV) Inhibitors	DPP8,DPP9	79.0	0.0
2575	CXNKZFHCAXWXIJ-UHFFFAOYSA-N	CN(CC(=O)Nc2c1ccccc1nc3CCCc23)Cc4ccccc4	Prostanoid EP4 Antagonists	PTGER4	67.5	0.0
2576	WRUUGTRCQOWXEG-UHFFFAOYSA-N	NCCC(O)(P(O)(O)=O)P(O)(O)=O	Farnesyl Pyrophosphate Synthase Inhibitors	FDPS	67.3	0.0
2577	MBGVUMXBUGIIBQ-LEWJYISDSA-N	CCN4C(=O)N([C@@H]2CCN(CC1CCCCCCC1)C[C@H]2CO)c3ccccc34	ORL1 (OP4, NOP) Antagonists	OPRL1	66.1	0.0
2578	YNANGXWUZWWFKX-UHFFFAOYSA-N	COc1ccc(cc1)C(=O)C(=O)c2ccc(cc2)OC	Carboxylesterase Inhibitors	CES1,CES2,CES3,CES1P1,CES5A	69.5	0.0
2579	CYPGNVSXMAUSJY-CXUHLZMHSA-N	NC(=N)NN=C1CCc2c1cccc2C(=N)N	SAMDC inhibitor	AMD1	57.3	0.0
2580	KIZITKARUSPCHY-UHFFFAOYSA-N	C#CCOc1ccc2c(c1)C(=NC(=O)N2Cc3ccc(Br)cc3)c4ccc(cc4)C(C)C	Calcium-Sensing Receptor (CaSR) Antagonists;Parathyroid Hormone Secretion Stimulants	CASR	58.2	0.0
2581	MQGPSCMMNJKMHQ-UHFFFAOYSA-N	Oc2ccc1C(=O)C=C(Oc1c2)c3ccccc3	Cytochrome P450 CYP1A1 Inhibitors	CYP1A1	69.3	0.0
2582	CTRLABGOLIVAIY-UHFFFAOYSA-N	NC(=O)N3c1ccccc1CC(=O)c2ccccc23	Sodium Channel Blockers	AQP4,SCN5A	46.2	0.0
2583	JLSVDPQAIKFBTO-AYGDVHJDSA-N	COC2=CC(=O)OC(/C=C/C=C/C=C/C(/C)=C/[C@@]1(C)OC@@H C@@(O)[C@@H]1O)=C2C	Inhibitor of mitochondrial ATPase	ATP5F1B	63.6	0.0
2584	RJEKXAIZCDVIHF-HYIHSTQNSA-N	CC(C)C(=C)CCC@@H[C@H]3CC[C@H]4C2CC[C@H]1C(C)(C)C@@H C@HC[C@]1(C)C=2C@@H C@H[C@]34C	Elastase Inhibitors	PI3	71.6	0.0
2585	AMLYAMJWYAIXIA-VWNVYAMZSA-N	CC(C)[C@H]2C(=O)NC@@HC(=O)NCC(=O)NC@@HC(=O)NC@HC(=O)N2C	Integrin binder;Integrin alphavbeta3 (Vitronectin) Antagonists;Integrin alphavbeta5 Antagonists;“Integrin binder;Integrin alphavbeta3 (Vitronectin) Antagonists;Integrin alphavbeta5 Antagonists”	ITGAV,ITGB3,ITGB5,ITGA6	57.4	0.0
2586	PNDQJUVRRFIFTM-UHFFFAOYSA-N	Oc1ncnc2c1C(=CN2c3ccc(Br)cc3)c4ccccc4	Glycolysis pathway inhibitor	PFKFB3,PFKFB4	66.9	0.0
2587	GNZCSGYHILBXLL-UHFFFAOYSA-N	CC(C)(C)Nc2nc1cc(Cl)c(Cl)cc1nc2S(C)(=O)=O	GLP-1 Receptor Agonists;positive allosteric modulator of GLP1R	GLP1R	70.9	0.0
2588	NFOLAKWLEGGBTA-UHFFFAOYSA-N	CCOc3c(ccc2C=C(C(=O)Nc1ccc(cc1)C(C)(C)N)C(=O)Oc23)OC	S1PR1 agonist	S1PR1	64.3	0.0
2589	SLPWZBSWUHLVRY-UHFFFAOYSA-N	O=C3C1CCCCC=1N(c2cccc(Cl)c2)c4ncccc34	Lipoxygenase Inhibitors;Mediator Release Inhibitors	ALOX5	56.0	0.0
2590	FNSJVQXUTIKAPS-UHFFFAOYSA-N	N#CC1C(=O)N=C3C=1c5ccc(Sc2ccc(N)cc2)c4cccc3c45	Apoptosis Inducers;Mcl-1 Inhibitors	MCL1	67.3	0.0
2591	BOCUKUHCLICSIY-UHFFFAOYSA-N	NS(=O)(=O)c1cc2c(cc1Cl)NC(NS2(=O)=O)C3CC4CC3C=C4	AMPA Receptor Modulators	GRIA2	66.6	0.0
2592	ZJXIUGNEAIHSBI-IBGZPJMESA-N	CC4=NC(C(=O)N1CCCC[C@H]1CNC(=O)c2cccc3OC=Cc23)=C(S4)c5ccc(F)cc5	Orexin Receptor Antagonists	HCRTR1,HCRTR2	73.2	0.0
2593	SOJUSNIBPPMLCC-UHFFFAOYSA-N	Nc2ncc1C(=O)CC(Cc1n2)C3=CC=CO3	Adenylate Cyclase Type V Inhibitors	ADCY5	67.5	0.0
2594	WNMJYKCGWZFFKR-UHFFFAOYSA-N	COc2cc1nc(nc(N)c1cc2OC)N(C)CCCNC(=O)C3CCCO3	alpha1-Adrenoceptor Antagonists	ADRA1B	65.9	0.0
2595	FNPPHVLYVGMZMZ-XBXARRHUSA-N	COc1nccnc1NS(=O)(=O)c2ccc(cc2)NC(=O)/C=C/C3=CC=C(S3)N+=O	Reduces sulfur mustard intoxication;Covalent Necroptosis Inhibitors	GSDMD,MLKL	78.5	0.0
2596	ZPMNHBXQOOVQJL-UHFFFAOYSA-N	COCCCN1CCC(CC1)NC(=O)c2cc(Cl)c(N)c3CCOc23	5-HT4 Agonists	HTR4	70.0	0.0
2597	INJOMKTZOLKMBF-UHFFFAOYSA-N	NC(=N)NC(=O)Cc1c(Cl)cccc1Cl	alpha2-Adrenoceptor Agonists	ADRA2A	64.6	0.0
2598	JUWDSDKJBMFLHE-UHFFFAOYSA-N	CC2=CC(C(=O)CN1CCCC1)=C(C)N2c3ccc(F)cc3	Ubiquitin C-terminal Hydrolase 14 (USP14) Inhibitors	USP14	66.2	0.0
2599	PSXOKXJMVRSARX-SCSAIBSYSA-N	OCC@@HC(C(F)(F)F)C(F)(F)F	gamma-Secretase Inhibitors	PSEN1,PSEN2,APH1A,PSENEN,APH1B	69.2	0.0
2600	OAIGRGDPMHLUJB-UHFFFAOYSA-N	CC1(CC1)OC(=O)N4CCC(COc2ccc(nc2)N3CCN(CC3)S(C)(=O)=O)CC4		GPR119	83.4	0.0
2601	DHEMNTLAGYUASY-BABZEESQSA-N	CO[C@H]2CC@@HC/C(/C)=C/C@@HC(=O)CC@H C@@H C@H()=C[C@@H]4CCC@@H C@@HOC	Neurotrophic Agents	FKBP1A,FKBP4	69.9	0.0
2602	WWXDWPFSZVAXNZ-LGMDPLHJSA-N	O=C/1Nc2ccccc2=C3ccc(cc3)S(=O)(=O)Nc4ccccn4	TRKA Inhibitors	NTRK1	66.0	0.0
2603	KQFCUHYPLSEMSA-UHFFFAOYSA-N	c1ccc(cc1)C2=CC=CN3C=NC=C23	Glutaminyl Cyclase Inhibitors	QPCT	68.5	0.0
2604	VOYCNOJFAJAILW-CAMHOICYSA-N	CSCCC@HC(=O)N[C@]2(CS(=O)(=O)[C@H]1C@H[C@H]12)C(O)=O	mgluR2 Agonists;mgluR3 Agonists	GRM2,GRM3	69.3	0.0
2605	OTBXOEAOVRKTNQ-UHFFFAOYSA-N	O=C3CN2Cc1c(Cl)c(Cl)ccc1N=C2N3	PDE3A inhibitor	PDE3A,PDE3B,PDE4C	66.5	0.0
2606	RFZPGNRLOKVZJY-AWEZNQCLSA-N	CC@Hc3ccccc3	SH2 Containing Inositol Phosphatase (SHIP) Inhibitors	INPPL1	56.3	0.0
2607	BGLQTHFKBDXBFL-OUKQBFOZSA-N	COc2cc(/C=C/C(=O)CCCCc1ccccc1)cc(OC)c2O	Lipoxygenase Inhibitors;Non-Steroidal Antiinflammatory Drugs	ALOX5	63.6	0.0
2608	CITNMKKLNPYCDV-OVCLIPMQSA-N	ONC(=O)/C=C/c1ccc(cc1)NS(=O)(=O)c2ccc(cc2)c3ccccc3	Histone Deacetylase (HDAC) Inhibitors	HDAC9,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10	45.8	0.0
2609	QNLSCNDZNSALTM-OYRHEFFESA-N	COc5cc4CCN(C(=O)c1ccc(cc1)c2ccc(cc2C)C3=NOC(C)=N3)c4cc5N6CC@@HNC@@HC6	5-HT1B Antagonists	HTR1B	60.7	0.0
2610	HFVLFLKYVBPGSN-HNAYVOBHSA-N	O[C@@]2(C#Cc1cccc(Cl)c1)CCCC@@HNC(=O)C3=CC=C(Cl)O3	mgluR5 Antagonists	GRM5	65.3	0.0
2611	PNVNVHUZROJLTJ-UHFFFAOYSA-N	COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2	5-HT Reuptake Inhibitors;Norepinephrine Reuptake Inhibitors	SLC6A2,SLC6A4	77.5	0.0
2612	CAOSCCRYLYQBES-UHFFFAOYSA-N	OC(=O)CNC(=O)C3C(=O)N(Cc1ccccc1)c2ccccc2C=3O	EGLN1 inhibitor;EGLN1 gene inhibitor;“EGLN1 inhibitor;EGLN1 gene inhibitor”	EGLN1,EGLN2	59.9	0.0
2613	UGJMXCAKCUNAIE-UHFFFAOYSA-N	NCC1(CC(O)=O)CCCCC1	Calcium Channels (Voltage-Gated) alpha2/delta-1 Subunit Ligands;Calcium Channels (Voltage-Gated) alpha2/delta-2 Subunit Ligands	CACNA1D,CACNA2D1,CACNA2D2,CACNA2D3	56.6	0.0
2614	SUGVYNSRNKFXQM-XRHWURSXSA-N	Cc5ccc(CN1N=C(C=C1c2ccc(Cl)c(C)c2)C(=O)N[C@@H]3C(C)(C)[C@H]4C[C@]3(C)CC4)cc5	Cannabinoid CB2 Inverse Agonists;ACAT Inhibitors	CNR2	40.3	0.9
2615	VGIGHGMPMUCLIQ-UHFFFAOYSA-N	O=S3(=O)c2cccc1cccc(c12)N3CCCN4CCN(CC4)c5ccc(F)cc5	Dopamine D4 Antagonists;5-HT2A Antagonists	DRD4,HTR2A	63.7	0.0
2616	HCSMRSHIIKPNAK-LSAVBLLPSA-N	CNC@@HC(=O)NC@HC4CCCCC4	Inhibitor of Apoptosis Proteins (IAP) Inhibitors;Angiogenesis Inhibitors;Apoptosis Inducers;Caspase 3 Activators;Caspase 8 Activators;Caspase 9 Activators	BIRC2,XIAP	64.4	0.0
2617	UJVLDDZCTMKXJK-WNHSNXHDSA-N	C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]45CCC(=O)O5	Mineralocorticoid Receptor (MR) Antagonists	NR3C2	60.5	0.0
2618	PHEDXBVPIONUQT-RGYGYFBISA-N	CCCCCCCCCCCCCC(=O)O[C@@H]3C@@H[C@]2(O)[C@@H]1C=C(C)C(=O)[C@@]1(O)CC(CO)=C[C@H]2[C@@H]4C(C)(C)[C@]34OC(C)=O	Protein kinase C alpha stimulator	PRKCA	48.3	0.0
2619	RSRUDTPYRBLHEO-UHFFFAOYSA-N	CN2CCc1cccc(Cl)c1CC2	alpha2-Adrenoceptor Antagonists	ADRA1B	68.8	0.0
2620	OEDSFMUSNZDJFD-UHFFFAOYSA-N	CCNC(=O)C2=CC1C(=CN(C)C(=O)C=1N2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O	BET inhibitor BD2 selective	BRD2,BRD3,BRD4	50.1	0.0
2621	YGIDGBAHDZEYMT-MQFIMZJJSA-N	OC[C@H]4OC@@H C@H C@HN5C=C(N=N5)c6cccc(F)c6	Galectin 3 Inhibitors;Galectin-3 inhibitor	LGALS3	74.5	0.0
2622	JRSGZNKDLJKFKK-XMMPIXPASA-N	CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)C@@HC(=O)NC5=Nc4ccc(nc4S5)N6CCOCC6		GCK	66.6	0.0
2623	YZZVIKDAOTXDEB-JTQLQIEISA-N	NCC1=CNC(=S)N1[C@H]3CCc2c(F)cc(F)cc2C3	Dopamine-ÃŽÂ²-hydroxylase inhibitor	DBH	74.1	0.0
2624	ODCKPUDNMNCWMR-UHFFFAOYSA-N	Cc1ccc2nc3[nH]c(=O)[nH]c3cc2c1C	Phosphodiesterase III Inhibitors	PDE3A,PDE3B,PDCD1,PDE1A,PDE1C,PDE4C,PDE6A,PDE6C,PDE6D,PDE6G,PDE6H,PDE8A,PDE9A,PDE6B,PDE8B	66.8	0.0
2625	SFDROHXKTATJBI-UHFFFAOYSA-N	CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4SC(CC(F)(F)F)=Cc34	Inhibitor of MEN1 (Menin);MEN1 inhibitor	MEN1	62.6	0.0
2626	FOIVPCKZDPCJJY-JQIJEIRASA-N	C/C(=Cccc(cc1)C(O)=O)/c2ccc3c(c2)C(C)(C)CCC3(C)C	Retinoid RAR Agonists	RARA	75.2	0.0
2627	XXPANQJNYNUNES-UHFFFAOYSA-N	CN3CC(c1ccccc1)c2cccc(N)c2C3	Dopamine Reuptake Inhibitors;Norepinephrine Reuptake Inhibitors	SLC6A2	80.7	0.0
2628	YEJCDKJIEMIWRQ-UHFFFAOYSA-N	O=C3N(c1ccccc1)c2ccccc2C3(Cc4ccncc4)Cc5ccncc5	Acetylcholine Release Enhancers	KCNQ1	68.1	0.0
2629	JGFDHSBAZUPYQN-UHFFFAOYSA-N	N/C(/NC1CCN(CC1)C(=O)NCCCCNC(=O)N2CCC(CC2)N()=N(=O)c3nc(Cl)c(N)nc3N)=N(=O)c4nc(Cl)c(N)nc4N	Epithelial Sodium Channels (ENaC) Blockers	SCNN1A,SCNN1B,SCNN1D,SCNN1G	74.9	0.0
2630	BKJXSQXZIOTRTP-UHFFFAOYSA-N	Brc1cccc(c1)C2=CNN=N2	Methionine Aminopeptidase-2 (MetAP2) Inhibitors;Angiogenesis Inhibitors	METAP2	69.3	0.0
2631	ZMNWFTYYYCSSTF-SOAUALDESA-N	COc1cc(ccc1NC(=O)C3=Cc2ccccc2N3C)C6=NN([C@@H]4CCC@HN5CCN(CC5)C(C)=O)c7ncnc(N)c67	IL-2 Production Inhibitors;Inhibitors of Signal Transduction Pathways;Lck Kinase Inhibitors	IL2,LCK	72.3	0.0
2632	YUUGYIUSCYNSQR-LBPRGKRZSA-N	CC@HC(F)(F)F	glycine reuptake inhibitor	SLC6A9	72.8	0.0
2633	PVDGZHKJXXVONO-INIZCTEOSA-N	OC(=O)C[C@@H]2Cc1ccc(cc1CN(CC(F)(F)F)C2=O)OCCCNc3ccccn3	Integrin alphavbeta3 (Vitronectin) Antagonists;Integrin alpha-V/beta-3 antagonist, integrin alpha-V/beta-5 antagonist	ITGAV,ITGB3	78.3	0.0
2634	HLFSDGLLUJUHTE-SNVBAGLBSA-N	c1ccc(cc1)[C@H]3CN2CCSC2=N3	Nicotinic Receptor Agonists	CHRNA3	62.4	0.0
2635	ITACCRHKSPSKKL-UHFFFAOYSA-N	CCCCN1C(=NC(=C1CN(Cc3cc2OCOc2cc3)Cc5cc4OCOc4cc5)c6ccccc6)c7ccccc7	C5a Antagonists	C5AR1	63.4	0.0
2636	ZKUIDNFBWWVULC-UHFFFAOYSA-N	NS(=O)(=O)c1ccc(cc1)NC(=O)CN2CCOCC2	Carbonic Anhydrase Type I Inhibitors;Carbonic Anhydrase Type II Inhibitors;Carbonic Anhydrase Type IX Inhibitors	CA2,CA9	61.4	0.0
2637	LZMHWZHOZLVYDL-UHFFFAOYSA-N	O=C2ON=C3C=Nc1ccccc1N23	Potassium Channel Blockers;Soluble Guanylyl Cyclase (sGC) Inhibitors	GUCY1A2,GUCY1A1,GUCY1B1	66.2	0.0
2638	IRLWJILLXJGJTD-UHFFFAOYSA-N	COc1ccc(cc1)OC(=O)N(CC(O)=O)Cc2ccc(cc2)OCCC3N=C(OC=3C)c4ccccc4	Insulin Sensitizers;PPARalpha Agonists;PPARgamma Agonists	PPARA,PPARG	74.2	0.0
2639	NFLZAWLLXDSRBZ-UHFFFAOYSA-N	CC1=C(Sc2ccc(Cl)cc12)S(=O)(=O)Nc3cccc(c3)C(O)=O	6-Phosphofructo-2-Kinase/Fructose-2,6-Biphosphatase 3 (PFKFB3) Inhibitors	PFKFB3,PFKFB4	60.7	0.0
2640	WAEXFXRVDQXREF-UHFFFAOYSA-N	ONC(=O)CCCCCCC(=O)Nc1ccccc1	HDACs;Apoptosis Inducers;Histone Deacetylase 1 (HDAC1) Inhibitors;Histone Deacetylase 2 (HDAC2) Inhibitors;Histone Deacetylase 6 (HDAC6) Inhibitors;Histone Deacetylase 3 (HDAC3) Inhibitors;Inhibitor;“HDACs;Apoptosis Inducers;Histone Deacetylase 1 (HDAC1) Inhibitors;Histone Deacetylase 2 (HDAC2) Inhibitors;Histone Deacetylase 6 (HDAC6) Inhibitors;Histone Deacetylase 3 (HDAC3) Inhibitors;Inhibitor”	HDAC1,HDAC2,HDAC3,HDAC9,HDAC6,HDAC5,HDAC7,HDAC8,HDAC11,HDAC10,STAT3	35.1	1.8
2641	AIFRHYZBTHREPW-UHFFFAOYSA-N	c1ccc3c(c1)Nc2cnccc23	Indoleamine 2,3-dioxygenase Inhibitors;MAO-B Inhibitors	IDO1,MAOB	56.6	0.0
2642	RPYWXZCFYPVCNQ-RVDMUPIBSA-N	COc3ccc(/C=C1=C\1c2cccnc2)c(c3)OC	Nicotinic alpha7 Partial Agonists	CHRNA7	56.6	0.0
2643	WRWCAQNPEXYGJK-PKNBQFBNSA-N	CC2(C)CCC(C)(C)c1cc(ccc12)C3CCCC4OC(/C=C/C(O)=O)=CC3=4	Retinoid RXRalpha Agonists	RXRA	38.4	2.7
2644	ZWVZORIKUNOTCS-OAQYLSRUSA-N	Cc1cc(cc2NC(=Nc12)C3C(=O)NC=CC=3NCC@@Hc4cccc(Cl)c4)N5CCOCC5	IGF-1R Inhibitors	IGF1R	67.2	0.0
2645	RZJQGNCSTQAWON-UHFFFAOYSA-N	CS(=O)(=O)c1ccc(cc1)C2COC(=O)C=2c3ccccc3		SC5D	73.5	0.0
2646	GUDVQJXODNJRIJ-CALCHBBNSA-N	C[C@@H]4CN(CCCN3c1ccccc1c2ccccc23)CC@HN4	sigma Receptor Antagonists	SIGMAR1	68.3	0.0
2647	GACOFEKSDCOVMV-RRYXBOBMSA-N	CC(C)[C@@]13CC@@H C@@(O1)[C@@H]2CCC@@H[C@H]2[C@@H]3OC(=O)/C=C/c4ccccc4	TRPC4 gene stimulator	TRPC4	62.7	0.0
2648	UUMKQZVEZSXWBY-HNNXBMFYSA-N	OP(O)(=O)CNC@@HC3NN=NN=3	Endothelin-Converting Enzyme (ECE) Inhibitors;Neprilysin (Enkephalinase, Neutral Endopeptidase, NEP) Inhibitors	ECE1,MME,ECE2	71.7	0.0
2649	VNICFCQJUVFULD-UHFFFAOYSA-N	C1CN(CCN1)c3cccc2ccccc23		HTR1E,HTR1F	54.6	0.0
2650	GIJDWRLMGLMKPQ-UHFFFAOYSA-N	NC(=O)c1nc(nc2c1NC(=O)N2C3CCN(CC3)C(=O)OCc4ccccc4)c5cccnc5	Mammalian Target of Rapamycin (mTOR;FRAP1) Inhibitors	MTOR	69.4	0.0
2651	QLPHOXTXAKOFMU-WBVHZDCISA-N	CNc1nc(cc(n1)N2CC@HC(=O)NC3CCCCC3)c5ccc4C(N)=NNc4c5	PDK1 inhibitor;PDK1/2 inhibitor	PDK1,PDPK1	62.0	0.0
2652	MFFMDFFZMYYVKS-SECBINFHSA-N	NC@@HCc3cc(F)c(F)cc3F	Dipeptidyl Peptidase IV (CD26;DPP-IV;DP-IV) Inhibitors	DPP4	69.9	0.0
2653	CMCWWLVWPDLCRM-UHFFFAOYSA-N	O=C1CCN(N1)c2ccccc2	Cyclooxygenase (COX) Inhibitors;Lipoxygenase Inhibitors;Antioxidants	ALOX5,PTGS1,PTGS2	65.5	0.0
2654	YDZNRNHKJQTGCG-UHFFFAOYSA-N	OC(=O)c2ccc1ccccc1c2c4c(ccc3ccccc34)C(O)=O	CDC-Like Kinase 4 (CLK4) Inhibitors	CLK4	63.8	0.0
2655	HYIMSNHJOBLJNT-UHFFFAOYSA-N	COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c2ccccc2N+=O	Calcium Channel Blockers;Antioxidants;“Calcium Channel Blockers;Antioxidants”	CACNA1C,CACNA1D,CACNA1S,CACNA1H,CACNA1E,CACNA1A,CACNB1,CACNB4,CACNG1	77.5	0.0
2656	TXJZRSRTYPUYRW-NQIIRXRSSA-N	COC(=O)c1ccc(cc1)[C@H]4C3Nc2ccccc2C=3CC@HN4C(=O)CCl	GPX4 covalent inhibitor	GPX4	19.9	3.6
2657	KTXXYZBSQYXMPO-UHFFFAOYSA-N	NC(=N)SCc1ccc(Cl)cc1Cl	MreB Polymerization Inhibitors;Angiogenesis Inhibitors	IDO1	64.7	0.0
2658	NNAIYOXJNVGUOM-UHFFFAOYSA-N	CCNC(=O)N3CCN(CCCC(c1ccc(F)cc1)c2ccc(F)cc2)CC3	“5-HT2A Antagonists;Dopamine D2 Antagonists”;5-HT2A Antagonists;Dopamine D2 Antagonists	HTR1E,HTR1F	73.0	0.0
2659	RLXDINBVLLERRM-GOSISDBHSA-N	CC@@Hc5ccccc5	Receptor Tyrosine Kinase Inhibitors;Inhibitors of Signal Transduction Pathways	EGFR,ERBB2,KDR	66.5	0.0
2660	VLQTUNDJHLEFEQ-KGENOOAVSA-N	COC(=O)/C=C/c1cccc(c1)N(Cc2ccc(cc2)c3ccc(cc3)N(C)C)C(=O)C4CCCCC4	Farnesoid X-receptor agonist	NR1H4	82.2	0.0
2661	LTQYSJKGRPGMPO-UHFFFAOYSA-N	C3CC2NN=C(C1NN=NN=1)C=2C3	GPR109a partial agonist	HCAR2	71.5	0.0
2662	CMWTZPSULFXXJA-VIFPVBQESA-N	COc2ccc1cc(ccc1c2)C@HC(O)=O	Non-Steroidal Antiinflammatory Drugs	PTGS1,PTGS2	66.5	0.0
2663	XEYBRNLFEZDVAW-ARSRFYASSA-N	CCCCCC@H/C=C/[C@H]1C@HCC(=O)[C@@H]1C=C/CCCC(O)=O		PTGER1,PTGER2,PTGER3,PTGER4	72.6	0.0
2664	DJCVSFWGKYHMKH-YVMONPNESA-N	OC(=O)/C(/S)=C/c1ccc(I)cc1	Calpain Inhibitors	CAPN1	72.2	0.0
2665	UGLLZXSYRBMNOS-UHFFFAOYSA-N	NS(=O)(=O)c2ccc1CCNCc1c2		PNMT	60.3	0.0
2666	TXZRKKQUOSAZKF-UHFFFAOYSA-N	CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(Cl)cc2C(O)c3ccncc3	Chemokine CCR9 Receptor Ligands	CCR9	51.7	0.0
2667	NIJJYAXOARWZEE-UHFFFAOYSA-N	CCCC(CCC)C(O)=O	Histone Deacetylase 1 (HDAC1) Inhibitors;GABAergic Transmission Enhancers	ABAT,ACADSB,HDAC1,SCN1A,HDAC9	65.8	0.0
2668	BLZVCIGGICSWIG-UHFFFAOYSA-N	NCCOB(c1ccccc1)c2ccccc2	Inositol Triphosphate IP3 Receptor Antagonists;Gap junction modulators	ITPR2,ITPR3,ITPR1	60.8	0.0
2669	WUJVPELCYCESAP-UHFFFAOYSA-N	OC(=O)CC1CCC2(CC1)CCN(CC2)c3cc(ccc3Cl)OC(F)(F)F	GPR120 agonist	FFAR4	62.2	0.0
2670	HJQILFPVRNHTIG-UHFFFAOYSA-N	Cc1cccc(c1)OC2C=NC(=O)NC=2	Lyn Kinase Activators;Lyn kinase activator	LYN	55.1	0.0
2671	QTOFVYOMOKYCEQ-UHFFFAOYSA-N	CC(C)CNC1=NC=CN2C(=CN=C12)c3ccc(cc3)C(=O)NC4CC4	TTK gene inhibitor	TTK	60.6	0.0
2672	HZZVJAQRINQKSD-PBFISZAISA-N	OC/C=C2[C@@H]1CC(=O)N1[C@H]\2C(O)=O	beta-Lactamase Inhibitors	LACTB	59.5	0.0
2673	UVSWWUWQVAQPJR-UHFFFAOYSA-N	COc3ccc(CCN2CCN(CCCc1ccccc1)CC2)cc3OC	Acetylcholine Release Enhancers;sigma1 Receptor Agonists	SIGMAR1	65.7	0.0
2674	PFWVGKROPKKEDW-UHFFFAOYSA-N	CC(C)(C)NC(=O)c2ccc(Oc1cc(F)c(CC(O)=O)cc1Cl)c(c2)NS(=O)(=O)c3ccc(cc3Cl)C4CC4	CRTH2 Receptor Antagonists;Prostanoid DP (DP1) Antagonists	PTGDR,PTGDR2	55.0	0.0
2675	LYVUOTVGSUNKPS-NURRSENYSA-N	CC[C@@H]3/C=C()/CC@HCC@H[C@H]4OC@@(C(=O)C(=O)N1C=CCC[C@H]1C(=O)OC@H C@H C@@HCC3=O)C@HC[C@@H]4OC	“Calcineurin inhibitor;FK506 binding protein-12 modulator”;Calcineurin inhibitor;FK506 binding protein-12 modulator	PPP3CA,PPP3CB,PPP3CC,PPP3R1,PPP3R2	49.2	0.0
2676	NFEQFEDSWINARK-KBPBESRZSA-N	CC(C)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c2ccc(Cl)cc2		PGK1	70.2	0.0
2677	XKTFQMCPGMTBMD-FYHMSGCOSA-N	COC@@H C@@H(=C/C(N)=O)	cytochrome c reductase;Electron Transport Chain Inhibitors	UQCRC1	44.3	0.4
2678	NRHUXQVZPSEKDF-UHFFFAOYSA-N	COc1cccc(F)c1CNC3=CC=C(c2cccnc2C)C4=NN=CN34	EED gene inhibitor	EED	83.2	0.0
2679	OLPSAOWBSPXZEA-JIEICEMKSA-N	C[C@]12CCC@HCC1=CC@@H[C@@H]3[C@@H]2CC[C@]4(C)C(=O)CC[C@@H]34	Estrogen Receptor (ER) beta Ligands	ESR2	66.0	0.0
2680	GMZVRMREEHBGGF-UHFFFAOYSA-N	NC(=O)CN1CCCC1=O	Nootropic;AMPA Receptor Postiive Allosteric Modulators	GRIA1,GRIA2,GRIA3,GRIA4	67.1	0.0
2681	KAQSSNYVMPKBOO-UHFFFAOYSA-N	CCOc1cc(OC(C)C)c(F)c(c1)C(Nc2ccc(cc2)C(N)=N)C3NC=C(N=3)c4ccccc4C(N)=O	F7 gene inhibitor	F7	56.6	0.0
2682	FXGHOAZJQNLNFD-UHFFFAOYSA-N	CN(C)CC1CCN6C(C1)=C(C2C(=O)NC(=O)C=2C3=CN(C)c4ccccc34)c5ccccc56	Protein Kinase C (PKC) Inhibitors	PRKCH,PRKCZ	65.1	0.0
2683	MOBYSLOKLMGQHM-UHFFFAOYSA-N	COCCOc4cncc(NC1=NC(=C(S1)N2C=NC=N2)c3cccc(C#N)c3)n4	Adenosine A2B Antagonists;Adenosine A3 Antagonists	ADORA2B,ADORA3	62.7	0.0
2684	ZTUJNJAKTLHBEX-UHFFFAOYSA-N	CN1CCN(CC1)c7ccc(NC2=CC(=CN(C)C2=O)c3cccc(c3CO)N5C=Cc4cc(cc(F)c4C5=O)C6CC6)nc7	reversible BTK inhibitor	BTK	54.8	0.0
2685	KDGFLJKFZUIJMX-UHFFFAOYSA-N	CCc1cc6c(cc1N2CCC(CC2)N3CCOCC3)C(C)(C)C5Nc4cc(C#N)ccc4C=5C6=O	ALK Tyrosine Kinase Receptor Inhibitors;Echinoderm Microtubule-Associated Protein-like 4-ALK Tyrosine Kinase Receptor (EML4- ALK) Inhibitors	ALK,EML4	69.6	0.0
2686	YPPSMYLMSKHYAY-UHFFFAOYSA-N	Cc4ccc(C(=O)C2C(=O)N(c1ccccc1)N(C)C=2c3ccccc3)c(N)c4c6cc5ccc(C)nc5cc6	PERK kinase inhibitor	EIF2AK3	62.8	0.0
2687	UVVWQQKSNZLUQA-UHFFFAOYSA-N	CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC	NR4A1 gene stimulator	NR4A1	68.4	0.0
2688	ACVGNKYJVGNLIL-UHFFFAOYSA-N	COc1ccc(cc1)C2C=CC(=N)N(CCCC(O)=O)N=2	GABA(A) Receptor Antagonists	GABRA1,GABRB3,GABRG2	72.8	0.0
2689	FATGTHLOZSXOBC-UHFFFAOYSA-N	CC4=C(Cc2ccc1ccccc1n2)c3cc(F)ccc3N4CC(O)=O	CRTH2 Receptor Antagonists	PTGDR2	70.4	0.0
2690	BJZSXNALNFWZMN-UHFFFAOYSA-N	CS(=O)(=O)c1ccc(cc1)Nc3nc(NCc2ccccn2)nc4c3N=CN4C5=CSC=N5	Tyrosine Kinase Inhibitors	FLT3	57.3	0.0
2691	CZKPOZZJODAYPZ-LROMGURASA-N	NC(=N)NCCCC[C@@H]4NC(=O)CCSSCC@HC(N)=O	Inhibitors of Blood Coagulation Pathways;Integrin alphaIIbbeta3 (Fibrinogen gpIIb/IIIa) Antagonists;“Inhibitors of Blood Coagulation Pathways;Integrin alphaIIbbeta3 (Fibrinogen gpIIb/IIIa) Antagonists”	ITGA2B,ITGA3	77.7	0.0
2692	WVQLWTIRBNXQMX-BZNIZROVSA-N	NC(=O)N4C=C(NC(=O)N1CC@HC[C@H]1C(=O)Nc2cccc(OC(F)(F)F)c2F)c3ccccc34	Complement Factor D (CFD) Inhibitor	CFD	70.8	0.0
2693	MNPXTRXFUMGQLK-UHFFFAOYSA-N	O=C(NC1=NN=C(O1)C2=CC=CO2)c3cc(nc4ccccc34)c5ccccc5	STAT-3 Inhibitors	STAT3	47.4	0.0
2694	XVMFFIALWXXWPW-UHFFFAOYSA-N	O=C(NCc1cccnc1)c3ccc(CNS(=O)(=O)c2ccc(F)cc2)cc3	NR2A Antagonists	GRIN2A	64.2	0.0
2695	VPBYZLCHOKSGRX-UHFFFAOYSA-N	CCCNC(=O)Nc1ccc(cc1Cl)Oc2ncnc3cc(OC)c(cc23)OC	“Angiogenesis Inhibitors;Inhibitors of Signal Transduction Pathways;VEGFR-2 (FLK-1/KDR) Inhibitors”;Angiogenesis Inhibitors;Inhibitors of Signal Transduction Pathways;VEGFR-2 (FLK-1/KDR) Inhibitors	MAPK4,MAPK6,MAPK7,MAPK12,MAPK15	60.4	0.0
2696	BURJZXYDAYWVQP-UHFFFAOYSA-N	Nc4ncc(c1cc(nc(n1)N2CCOCC2)N3CCOCC3)c(N)n4	Phosphatidylinositol 3-Kinase alpha (PI3Kalpha) Inhibitors	PIK3CA	58.9	0.0
2697	CMDFESOYJXRUSW-UHFFFAOYSA-N	COc1ccccc1N4CCN(CCCN3N=Nc2ccccc23)CC4	5-HT1A Receptor Antagonists;ADRA1B gene modulator	ADRA1B,HTR1A	65.0	0.0
2698	GWKQRNXTGAHPBR-GINUTJKVSA-N	OC(=O)/C=C/c1ccc(cc1)C(c2ccc(O)cc2)=C3C4CCCC3CCC4	Estrogen Receptor (ER) alpha Ligands;Estrogen Receptor (ER) beta Ligands;Selective Estrogen Receptor Destabilizers (SERD)	ESR1,ESR2	65.9	0.0
2699	QEVHRUUCFGRFIF-MDEJGZGSSA-N	COC(=O)[C@H]6[C@H]4C[C@@H]3C2Nc1cc(ccc1C=2CCN3C[C@H]4CC@@H[C@@H]6OC)OC	Norepinephrine Uptake Inhibitor;Vesicular Monoamine Transporter 2 (VMAT2) Inhibitors	SLC18A1,SLC18A2	71.8	0.0
2700	YZQLWPMZQVHJED-UHFFFAOYSA-N	CCC(CC)CC1(CCCCC1)C(=O)Nc2ccccc2SC(=O)C(C)C	Cholesteryl Ester Transfer Protein (CETP) Inhibitors	CETP	45.3	0.3
2701	DTIZKDMQUYFSRE-ZDUSSCGKSA-N	CC2N=C(NC(=O)N1CCC[C@H]1C(N)=O)SC=2c3ccnc(c3)C4(C)CC4	Phosphatidylinositol 3-Kinase alpha (PI3Kalpha) Inhibitors	PIK3CA	68.5	0.0
2702	KVLFRAWTRWDEDF-IRXDYDNUSA-N	COc1ccc(cc1CO)c3ccc2c(nc(nc2n3)N4CCOC[C@@H]4C)N5CCOC[C@@H]5C	mTOR Complex 1 (mTORC1) Inhibitors;mTOR Complex 2 (mTORC2) Inhibitors;catalytic mTOR inhibitor	MTOR	68.5	0.0
2703	AEQDJSLRWYMAQI-UHFFFAOYSA-N	COc3cc2CCN1Cc4c(CC1c2cc3OC)ccc(OC)c4OC	5-HT Release Inhibitors	DRD1,DRD2,DRD3,DRD4,DRD5	68.1	0.0
2704	URFCJEUYXNAHFI-UHFFFAOYSA-N	Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccccc3	Androgen Receptor Ligands;Steroid 5alpha-Reductase Inhibitors;“Androgen Receptor Ligands;Steroid 5alpha-Reductase Inhibitors”	AR,SRD5A1,SRD5A2	60.0	0.0
2705	OFWWWKWUCDUISA-UHFFFAOYSA-N	Cc1cc5c(cc1N4C(=O)c2cccc3c2c(ccc3CCCO)C4=O)N(C)C(=O)N5C	Bromodomain inhibitor	TAF1,BRD1,TAF1L	74.9	0.0
2706	XMAYWYJOQHXEEK-OZXSUGGESA-N	CC(=O)N1CCN(CC1)c2ccc(cc2)OC[C@H]4COC@@(O4)c5ccc(Cl)cc5Cl	Antifungal;CYP inhibitor;“Antifungal;CYP inhibitor”	CYP2D6,CYP3A5,CYP24A1,CYP21A2	60.2	0.0
2707	SQCOAXUEBSJCGO-SFHVURJKSA-N	CC@HC(O)=O	S1PR1 antagonist	S1PR1	67.0	0.0

Cell-type focused primary compound screen in human retinal organoids

Controls

Compound table