lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)NC1=O
InChIKey: CJJVYTYTGQWCFB-BSVKWZAMSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Binding affinity to LgBiT-tagged RXFP4 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 4253.99
Compound (SMILES): Cn1nc(-c2ccccc2F)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: FTVKPZUPMIWHID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 409.85, ALogP 5.07, HBA 4, HBD 1, PSA 60.06, QED 0.5
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccn4)cs3)cc2)no1
InChIKey: YOXYLRJQIRGXFS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.48, ALogP 4.05, HBA 8, HBD 2, PSA 110.01, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(C)c(C(N)=O)s2)cc1
InChIKey: GEXIUKNFKXMXHI-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 14480 nM (pChEMBL 4.840000152587891)
Descriptors: MW 248.31, ALogP 2.23, HBA 4, HBD 1, PSA 65.21, QED 0.91
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(Br)c1)C(=O)Nc1nc(Cc2ccccc2)cs1
InChIKey: XSBROJMXYQTWKU-MKMNVTDBSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 456.32, ALogP 4.45, HBA 6, HBD 3, PSA 106.24, QED 0.3
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: OMIYZJDPQDKKLI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 597.09, ALogP 4.66, HBA 7, HBD 5, PSA 140.03, QED 0.14
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)NCCCCCC(=O)NO
InChIKey: RAGXHOTVCLPWEN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 444.56, ALogP 3.82, HBA 7, HBD 3, PSA 124.34, QED 0.27
Compound (SMILES): CCOc1ccccc1S(=O)(=O)NC(=O)c1cc2c(OC)cc(OC)cc2o1
InChIKey: HETYNMQTFIQTPU-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 405.43, ALogP 2.97, HBA 7, HBD 1, PSA 104.07, QED 0.64
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3cccc(C(N)=O)c3)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: YTHVZRVREGAFCN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 327.5 nM (pChEMBL 6.489999771118164)
Descriptors: MW 468.52, ALogP 3.44, HBA 7, HBD 2, PSA 116.94, QED 0.4
Compound (SMILES): CC(C)(Oc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1)C(=O)O
InChIKey: QTQPCFSPOHNZDV-TYQISUJRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 498.66, ALogP 5.67, HBA 4, HBD 3, PSA 96.89, QED 0.45
Compound (SMILES): CN(C)C(=O)NCCCC/C=C/c1ccc2c(c1)OCO2
InChIKey: VIPSKJRSTOHDRD-FNORWQNLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 6445 nM (pChEMBL 5.190000057220459)
Descriptors: MW 290.36, ALogP 2.87, HBA 3, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): c1ccc(CN2CCC3(CC2)CC(c2ccccc2)CCO3)cc1
InChIKey: RWXJWXPDFDEPQL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 321.46, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cccs2)cc(-c2cccs2)c1
InChIKey: WKLYTDHWGKYIGG-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by FRET analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 503.69, ALogP 6.44, HBA 5, HBD 2, PSA 61.44, QED 0.29
Compound (SMILES): COc1cc(F)c2nc(-c3cc(C)cc4nc(OC)ncc34)sc2c1
InChIKey: LQKZRHIYCHVPDX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 79.63 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.39, ALogP 4.37, HBA 6, HBD 0, PSA 57.13, QED 0.55
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: VWHCOMLIJVEQGT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 639.17, ALogP 5.83, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2cccc(F)c2)c1
InChIKey: MREHWTUNQLQCEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 288.28, ALogP 2.56, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): CC(C)n1cc(-n2nc(C(=O)Nc3ccc(C(=O)O)cc3)c3c2C(=O)N(CC2CC2)CC3)cn1
InChIKey: MFTAWLCMPMOWFW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 1753.4 nM (pChEMBL 5.760000228881836)
Descriptors: MW 462.51, ALogP 3.01, HBA 7, HBD 2, PSA 122.35, QED 0.56
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(-c3ccc(-c4ccc5c(c4)CCC5=O)cc3)c2C)n1
InChIKey: XWJQIYGCSYQXKU-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 494.6, ALogP 5.08, HBA 7, HBD 3, PSA 96.37, QED 0.28
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: LDTOCZXMLMERSQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 639.17, ALogP 5.23, HBA 7, HBD 5, PSA 140.03, QED 0.08
Compound (SMILES): CCCCNCc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: FNHWBIUXSYWVMG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 278.4, ALogP 4.72, HBA 1, HBD 2, PSA 27.82, QED 0.63
Compound (SMILES): CC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc3sccc3c2=O)CC1
InChIKey: YNCQZALBGWQBOA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 411.53, ALogP 2.69, HBA 6, HBD 1, PSA 75.43, QED 0.7
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(F)(F)F)c1
InChIKey: DKLSZSCBZLOYEL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 511.61, ALogP 5.99, HBA 4, HBD 0, PSA 55.84, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cn(-c3ccc(-c4ccc(N5C[C@H](CO)OC5=O)cc4F)cc3)nn2)cc1
InChIKey: QBDUNOROKNISPV-OAQYLSRUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 538.56, ALogP 2.65, HBA 9, HBD 3, PSA 152.67, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccccc2=O)cc1
InChIKey: AWUMFQREGHLKJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 94200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 276.31, ALogP 2.12, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): Cc1noc(C2(NC(=O)C(=O)N3CCN(C(=O)c4cc5cc(F)c(F)cc5[nH]4)CC3)CC(F)(F)C2)n1
InChIKey: DBQUHIITRDWQRC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 508.43, ALogP 1.86, HBA 6, HBD 2, PSA 124.43, QED 0.41
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1c[nH]c2ccccc12
InChIKey: LCEHPFVCEUIABG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 331.28, ALogP 4.13, HBA 3, HBD 3, PSA 75.38, QED 0.66
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2N2CCN(C)C2=O)c1
InChIKey: MEZUFKMGDTWVCO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 513.02, ALogP 4.68, HBA 4, HBD 1, PSA 90.03, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(-c3cc4[nH]nc(NC(=O)C(C)C)c4s3)c2)cc1Cl
InChIKey: JIVJGROOCUOLGK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) pretreated for 10 mins followed by addition of FAM-labeed peptide and ATP as substrate by caliper mobility shift assay
Measurement: IC50 = 126.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 467.98, ALogP 6.49, HBA 4, HBD 4, PSA 98.91, QED 0.27
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CNC2)ccc1C)n1cc(Br)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: KIDNRTQJOUBKKT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease assessed as dissociation constant by SPR analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 583.53, ALogP 5.86, HBA 7, HBD 3, PSA 83.87, QED 0.21
Compound (SMILES): Cn1cncc1C#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: ZGXVOYAMWXWQRQ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 314.35, ALogP 2.34, HBA 5, HBD 2, PSA 85.41, QED 0.53
Compound (SMILES): CC(C)c1ccc(-c2ccc(Cc3sc4c(c3C(=O)NCc3ccc(C(=O)O)cc3)CCOC4)cc2)cc1
InChIKey: OZSFYHHDLABWKB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 475.65 nM (pChEMBL 6.320000171661377)
Descriptors: MW 525.67, ALogP 6.83, HBA 4, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): CC(=O)n1cc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)cn1
InChIKey: MELQIVNSCYAZCO-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 514.63, ALogP 4.35, HBA 8, HBD 1, PSA 94.28, QED 0.36
Compound (SMILES): CCCn1cc(-n2c(C)c(C(=O)Nc3ccc(F)c(C(=O)O)c3)c3cc(OC)c(F)cc32)cn1
InChIKey: MFDZURLBAADWCV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 468.46, ALogP 4.78, HBA 6, HBD 2, PSA 98.38, QED 0.41
Compound (SMILES): C/C=C1/C[N+]2(CC3CC3)CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@@H]32)Nc1ccc(Br)cc14.[Br-]
InChIKey: OYHWZEOLRQXAJO-XCNDODBXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.4, ALogP 4.52, HBA 3, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): COc1cccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)n2)c1
InChIKey: VHKPJECDKGQZJL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using OMP as substrate by microplate reader analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 568.12, ALogP 6.18, HBA 6, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): CCN1Cc2cc(OC)c(OC)cc2-c2cccc(NCc3csc4ccc(Cl)cc34)c21
InChIKey: LWTNIOJUCNKOGJ-UHFFFAOYSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC9
Assay: Binding affinity to SARS-CoV-2 N-pro assessed as dissociation constant by SPR analysis
Measurement: Kd = 97700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 465.02, ALogP 7.19, HBA 5, HBD 1, PSA 33.73, QED 0.33
Compound (SMILES): CC[C@](N)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2ncn(C3CC3)c(=O)c2nn1C
InChIKey: HXERKTWHQRVSTC-KRWDZBQOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 426.83, ALogP 3.14, HBA 7, HBD 1, PSA 91.62, QED 0.69
Compound (SMILES): NC(=O)c1nc(-c2ccc3[nH]ncc3c2)cnc1Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: IXMVTPCVXUZNQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 473.54, ALogP 2.96, HBA 8, HBD 3, PSA 131.28, QED 0.32
Compound (SMILES): CC(NC(=O)c1c[nH]nc1-c1c(F)cccc1F)C(N)c1ccccc1
InChIKey: HCGRIMURTDEPEO-UHFFFAOYSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to DCAF1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.38, ALogP 3.17, HBA 3, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4COC4)CC3)nc2n1C1CCCC1
InChIKey: BLCORRRYQLFTNL-QAQDUYKDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 426.57, ALogP 2.96, HBA 7, HBD 2, PSA 84.31, QED 0.74
Compound (SMILES): CC[C@@](O)(c1cc(F)c(F)c(F)c1)c1c2ccn(C3CC3)c(=O)c2nn1C
InChIKey: IFEADBFGPMLRMA-LJQANCHMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.37, ALogP 3.13, HBA 5, HBD 1, PSA 60.05, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C2CC2)CC1
InChIKey: DPHBPZJIKGSULY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD-1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 486.6, ALogP 4.24, HBA 8, HBD 0, PSA 76.38, QED 0.41
Compound (SMILES): COc1c(C(=O)CCC2CCN(CC3CCCCC3)CC2)cc(F)c(N)c1Br
InChIKey: SVAKYIZSPVNOGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetyl-or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 308.9 nM (pChEMBL 6.510000228881836)
Descriptors: MW 455.41, ALogP 5.43, HBA 4, HBD 1, PSA 55.56, QED 0.44
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3ccccc3Cl)cn2)c2ccc3ccccc3c2N1
InChIKey: FVZHDGGZEOOOKS-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 506.97, ALogP 4.84, HBA 5, HBD 2, PSA 108.47, QED 0.38
Compound (SMILES): CC(O)C#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: HNNRDEVBRFDQKI-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 278.31, ALogP 1.94, HBA 4, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCC2)C1
InChIKey: TUGWBCJDBJHRHT-JOCHJYFZSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: Inhibition of UBE2N (unknown origin) by TR-FRET analysis
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 522.1, ALogP 4.06, HBA 7, HBD 1, PSA 79.18, QED 0.53
Compound (SMILES): Nc1c(-c2c(Cl)cc(F)c3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: AILVVVQPBHEBGL-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 364.17, ALogP 3.49, HBA 4, HBD 3, PSA 100.45, QED 0.48
Compound (SMILES): CCCn1cc(-n2c(C3CC3)c(NC(=O)Nc3ccc(C(=O)O)cc3)c3cc(OC)ccc32)cn1
InChIKey: YQRPWZVBTLNUFL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 179.6 nM (pChEMBL 6.75)
Descriptors: MW 473.53, ALogP 5.47, HBA 6, HBD 3, PSA 110.41, QED 0.31
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)NC2CCN(C(=O)Cc3cccc(NC(=O)Cc4ccccn4)c3)CC2)CC1
InChIKey: KFIIMAJFQGZBGC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 20.29 nM (pChEMBL 7.690000057220459)
Descriptors: MW 548.69, ALogP 2.74, HBA 5, HBD 3, PSA 123.74, QED 0.44
Compound (SMILES): CCCCC1OC(=O)c2cc(NCc3cccc(NC(C)=N)c3)ccc21
InChIKey: UWPOCZVDBATPAL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS (unknown origin) assessed as nitric oxide production at 1 uM by hemoglobin capture assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 351.45, ALogP 5.11, HBA 4, HBD 3, PSA 74.21, QED 0.37
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12)N1C[C@H]2COC[C@H]2C1
InChIKey: DPNHQCXCFDIWFE-BETUJISGSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 418.83, ALogP 3.71, HBA 5, HBD 0, PSA 59.73, QED 0.65
Compound (SMILES): C[C@H]1C(=O)N(C[C@@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)[C@@]1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: GYWBPMSDZREHBY-QRFJTLFKSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human recombinant TRPM8 stably transfected in HEK293 cells assessed as inhibition of intracellular Ca2+ flux incubated for 60 mins by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 622.81, ALogP 7.5, HBA 4, HBD 0, PSA 49.85, QED 0.1
Compound (SMILES): CCc1ccnc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: JAXPNOVXSARHEL-NWDGAFQWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 386.41, ALogP 3.13, HBA 6, HBD 1, PSA 75.94, QED 0.68
Compound (SMILES): N#CC(Cc1ccc(O)c(O)c1)C(=O)Nc1ncc(-c2ccccc2)s1
InChIKey: HXOIVXAGDXRDOB-UHFFFAOYSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 365.41, ALogP 3.54, HBA 6, HBD 3, PSA 106.24, QED 0.6
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1cc(CNC(=O)C2(C(F)(F)F)CCC2)ccc1Cl
InChIKey: ZEZQIUUYKKISDT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 594.94, ALogP 7.5, HBA 3, HBD 3, PSA 86.88, QED 0.2
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3c(NC(C)c4ccccc4)cccc23)cc1
InChIKey: WHLYIUCYAONQFS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.59, ALogP 7.07, HBA 4, HBD 1, PSA 57.82, QED 0.29
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C2CN(C(=O)N3CC(C)(O)C3)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: QJNUINQSBDOZMH-DEOSSOPVSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 9.47 nM (pChEMBL 8.020000457763672)
Descriptors: MW 651.74, ALogP 3.18, HBA 12, HBD 1, PSA 141.5, QED 0.3
Compound (SMILES): C=CC(=O)N(c1cc(OC)c(Cl)cc1Cl)c1c(C#N)cnc2cc(OC)c(OC)cc12
InChIKey: XSORNLNBJWQLEK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 458.3, ALogP 5.29, HBA 6, HBD 0, PSA 84.68, QED 0.47
Compound (SMILES): O=C(O)c1ccc(CN2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1
InChIKey: DHBTZGPXDXJRKS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 486.4, ALogP 5.54, HBA 5, HBD 1, PSA 69.81, QED 0.47
Compound (SMILES): COc1cc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)ccc1O
InChIKey: DYDAFSDEJGAASZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c5c(c4s3)C[C@@H](COC(=O)Nc3cc(F)cc(C#N)c3)O5)cc(C)cc2n1
InChIKey: NAAJMBLDGSRJMM-KRWDZBQOSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 559.55, ALogP 5.93, HBA 9, HBD 1, PSA 119.25, QED 0.28
Compound (SMILES): O=C(N[C@@H]1C[C@@H](c2ccccc2)CCNC1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: GJXNKYPNCLDGCK-OIIQBSKFSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 466.54, ALogP 2.86, HBA 4, HBD 3, PSA 100.19, QED 0.55
Compound (SMILES): Cc1nc(CC2CCN(c3cccc(-c4ccccc4)c3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIKey: YWRVYMAWJMVRFC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 460.53, ALogP 3.43, HBA 6, HBD 3, PSA 115.65, QED 0.49
Compound (SMILES): Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(C2N=C3C=C(CN4CC[C@@H](C(=O)O)C4)C=C(C#N)C3O2)c1C
InChIKey: CCFMAERGWUVBFW-GHTAJODDSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of recombinant human Fc-tagged PD-1/recombinant human PD-L1 interaction incubated for 60 mins by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 695.82, ALogP 5.86, HBA 10, HBD 3, PSA 147.2, QED 0.19
Compound (SMILES): CN(C)CCOc1c(Cl)cc(C(NC(=O)C(C)(C)F)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)C3(C)C)cc1Cl
InChIKey: ZTMWRHKTMBYPNV-WQDYYPNCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6-his taggedSARS-Cov-2 3-CL protease using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 248.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 667.61, ALogP 2.86, HBA 7, HBD 3, PSA 143.87, QED 0.31
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(-n2cccc2)cc1
InChIKey: SCSMOUJDCLGUFZ-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.47, ALogP 5.82, HBA 2, HBD 0, PSA 8.17, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)c1cnc(Nc2ncnc3c2cnn3CC(Cl)c2ccccc2)s1
InChIKey: SMEWTTHEAFSIQZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 475.97, ALogP 5.26, HBA 8, HBD 2, PSA 97.62, QED 0.31
Compound (SMILES): N#Cc1cc(-n2cnc(C(=O)O)c2)ccc1N1CCCCCC1
InChIKey: IJGZTFTZIKQEEC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably expressed in HEK293T cells
Measurement: IC50 = 10820 nM (pChEMBL 4.96999979019165)
Descriptors: MW 310.36, ALogP 2.82, HBA 5, HBD 1, PSA 82.15, QED 0.94
Compound (SMILES): N#CCNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: ICEVSWNDTROTGT-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 313.31, ALogP 0.8, HBA 6, HBD 2, PSA 104.35, QED 0.79
Compound (SMILES): CC(C)c1c(C#N)c(=O)n(Cc2ccccc2)c2c(NC(C)c3ccccn3)cccc12
InChIKey: RCMKZTTWVYVCNO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 422.53, ALogP 5.61, HBA 5, HBD 1, PSA 70.71, QED 0.44
Compound (SMILES): COC(c1ccccc1)c1cnc(C(CS)Cc2ccccc2)[nH]1
InChIKey: ZOFUNBSIOGPVEF-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 338.48, ALogP 4.4, HBA 3, HBD 2, PSA 37.91, QED 0.63
Compound (SMILES): O=C(CCCCC(=O)N1CCc2c([nH]c3ccccc23)C1)NO
InChIKey: YKTJZNQKGDBNSO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 315.37, ALogP 2.12, HBA 3, HBD 3, PSA 85.43, QED 0.45
Compound (SMILES): CCc1ccc(-n2nc(C(=O)Nc3cccc(C(=O)O)c3)c3c2C(=O)N(c2ccccc2)CC3)cc1
InChIKey: YDOYURQKXLBKSL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 1741.2 nM (pChEMBL 5.760000228881836)
Descriptors: MW 480.52, ALogP 4.59, HBA 5, HBD 2, PSA 104.53, QED 0.42
Compound (SMILES): O=C1c2cc(NC3CCN(C(=O)C4CC4)CC3)ccc2C2(CCCC2)CN1C[C@H](O)CN1CCc2ccccc2C1
InChIKey: JQWLMUBIQOZJHL-GDLZYMKVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 556.75, ALogP 4.19, HBA 5, HBD 2, PSA 76.12, QED 0.54
Compound (SMILES): CCOC(=O)/C(F)=C/c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccccc3[nH]2)cc1
InChIKey: LABYZYGBVUSYHQ-ZDQFFALBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S extracted from Escherichia coli using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 10 mins by FRET-based enzymatic cleavage assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 499.54, ALogP 5.02, HBA 4, HBD 3, PSA 100.29, QED 0.22
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(/C=C/c3ccc(Cl)cc3)nc2c1
InChIKey: XFGYHPYSQMOAQI-VMPITWQZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD1 (42 to 167 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.78, ALogP 3.76, HBA 4, HBD 1, PSA 64.21, QED 0.78
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@@H](C)c2ccccc2)n1
InChIKey: CAWNPHNPLIIGTM-ZDUSSCGKSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 323.4, ALogP 3, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CCN1CCN(C(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(F)c2)CC1
InChIKey: ZMDVKZHXAQPFGM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 527, ALogP 4.29, HBA 7, HBD 4, PSA 114.52, QED 0.36
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N(CCc4ccccc4)CC[C@H](N(C)C)CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: LCOTUKBXGFKUPW-HPUNYJORSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat cortical membrane MOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 501.72, ALogP 4.08, HBA 6, HBD 1, PSA 45.55, QED 0.62
Compound (SMILES): CC1(C)[C@@H](OC(=O)CCc2ccc(O)cc2)CC[C@@]2(C)[C@H]1CC[C@@]1(C)C[C@@]3(O)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12
InChIKey: APWWJZQMCNGRDG-VBOCESRCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-NPP as substrate incubated for 30 mins by absorbance based microplate reader
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 608.9, ALogP 8.22, HBA 5, HBD 3, PSA 86.99, QED 0.3
Compound (SMILES): Cc1cnn(C[C@H]2C[C@@H](Cc3ccc4nc[nH]c4c3)N(CC3CCC3)C2)c1
InChIKey: XYMFATJEYTUAHG-VQTJNVASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 363.51, ALogP 3.8, HBA 4, HBD 1, PSA 49.74, QED 0.72
Compound (SMILES): Cc1cccc(S2(=O)=N[Se]c3ccc(C)cc32)c1
InChIKey: NPWGAGPJLRBFDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 322.29
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CF)ccc21
InChIKey: SQGURXUHXVIMKM-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 344.35, ALogP 1.72, HBA 6, HBD 3, PSA 116.27, QED 0.67
Compound (SMILES): CC(C)c1cccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)c1
InChIKey: ZUGBBJYYYLVNCF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.55, ALogP 5.56, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): C#CCN(C)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: BQRUEJOUZILBFB-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 441.52, ALogP 3.63, HBA 9, HBD 0, PSA 85.76, QED 0.28
Compound (SMILES): Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)nn1
InChIKey: WNJHKBQXZNZHCQ-ZERUQHPESA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of VHL (unknown origin)
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 510.66, ALogP 3.44, HBA 8, HBD 2, PSA 113.24, QED 0.53
Compound (SMILES): CCCc1cc(C(=O)Nc2ccncc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: AFJXVAVQQPUCLI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 379.42, ALogP 2.65, HBA 6, HBD 3, PSA 109.14, QED 0.43
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1cccc(F)c1.O=C(O)C(=O)O
InChIKey: NLQFBCZRJUPTQX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): FC(F)(F)c1ccc2c(NCCCCCCCCNc3cc4ccccc4s3)ccnc2c1
InChIKey: JVRPCYKIVRLKCJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 471.59, ALogP 8.33, HBA 4, HBD 2, PSA 36.95, QED 0.22
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c3[nH]ncc23)C1
InChIKey: UHEGZLMMGQFDCR-MEDUHNTESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.51, ALogP 3.09, HBA 7, HBD 3, PSA 129.89, QED 0.41
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc1O2
InChIKey: RXOAQSGPPHRGDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 631.71, ALogP 4.82, HBA 10, HBD 1, PSA 130.09, QED 0.43
Compound (SMILES): Cn1cc(CNC(=O)c2ccnc(C#N)n2)c2ccccc21
InChIKey: KLYRUZPWHMOARH-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 291.31, ALogP 1.77, HBA 5, HBD 1, PSA 83.6, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1F)c1n[nH]c(-c2c(-c3ccc(F)cc3)ncn2C2CCCC2)n1
InChIKey: ARUYVBMQCMAMAR-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.45, ALogP 4.98, HBA 5, HBD 2, PSA 88.49, QED 0.46
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: YFTMWBMWJJCCDH-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 752.8, ALogP 3.73, HBA 13, HBD 2, PSA 163.32, QED 0.28
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1cc(F)c(N)c(F)c1)Cc1cn(C)nn1
InChIKey: MHEUCAGLYRQUMI-OAQYLSRUSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 529.62, ALogP 3.47, HBA 7, HBD 2, PSA 109.38, QED 0.34
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(F)c2C)n1
InChIKey: BDQATNIYRHQMTJ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 341.39, ALogP 2.89, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): O=C(Cn1c(=O)sc2ccc(-c3ccccc3)cc21)NC1(C(=O)O)CCCCC1
InChIKey: KERHWCOXYCPJNO-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) assessed as cleavage of YTAFTIPSI
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 410.5, ALogP 3.63, HBA 5, HBD 2, PSA 88.4, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: CCRLUUMLSLSQTR-UKGSCZTOSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Binding affinity to SmBit-tagged RXFP3 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 3532.16