lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1OC(c2ccc(/N=N/c3ccc(N4CCOCC4)cc3)cc2)=N/C1=C/c1cccs1
InChIKey: YBDANYRKKKBVTL-ORVRKZHRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as formation of L-DOPA chrome preincubated for 10 mins followed by addition of substrate measured over 10 mins by fluorescence assay
Measurement: IC50 = 13650 nM (pChEMBL 4.869999885559082)
Descriptors: MW 444.52, ALogP 5.34, HBA 8, HBD 0, PSA 75.85, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1-c1ccc(O)c(Cl)c1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: SHHHPTFIRLSTIA-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 691.27, ALogP 7.33, HBA 8, HBD 6, PSA 147.15, QED 0.07
Compound (SMILES): CN1CCC(Cn2cnc(C(O)(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: OLVBRIDMPHNYHK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 362.48, ALogP 2.9, HBA 5, HBD 1, PSA 54.18, QED 0.76
Compound (SMILES): CN1CCC(Cn2cnc(C(O)(c3ccccc3)C3CCCCC3)n2)CC1
InChIKey: BCZILQQCQBJKKH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 368.53, ALogP 3.44, HBA 5, HBD 1, PSA 54.18, QED 0.88
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCCCCCCCCN3CCC(Cn4cnc(C(O)(c5ccccc5)c5ccccc5)n4)CC3)ccc(O)c2[nH]1
InChIKey: OZJWNVOXXCSPRM-QNGWXLTQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 692.9, ALogP 5.88, HBA 9, HBD 5, PSA 139.53, QED 0.07
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3ccc(CCN4CCC(Cn5cnc(C(O)(c6ccccc6)c6ccccc6)n5)CC4)cc3)ccc(O)c2[nH]1
InChIKey: HCEFKOKLPKFQMI-LHEWISCISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 698.87, ALogP 4.93, HBA 9, HBD 5, PSA 139.53, QED 0.1
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCCCCCCCCN3CCC(Cn4cnc(C(O)(c5ccccc5)C5CCCCC5)n4)CC3)ccc(O)c2[nH]1
InChIKey: JIFRXMWKDXCKDK-ZGLUAFTOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 698.95, ALogP 6.41, HBA 9, HBD 5, PSA 139.53, QED 0.08
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCCCCCCCCN3CCC(Cn4cnc([C@](O)(c5ccccc5)C5CCCCC5)n4)CC3)ccc(O)c2[nH]1
InChIKey: JIFRXMWKDXCKDK-IOPIWRGFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 698.95, ALogP 6.41, HBA 9, HBD 5, PSA 139.53, QED 0.08
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3ccc(CCN4CCC(Cn5cnc([C@](O)(c6ccccc6)C6CCCCC6)n5)CC4)cc3)ccc(O)c2[nH]1
InChIKey: OLYUOAVKDLVFLJ-PIFUBOJPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 receptor by dilution method
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 704.92, ALogP 5.46, HBA 9, HBD 5, PSA 139.53, QED 0.1
Compound (SMILES): CCCCN(C)c1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BDTFOAVEGSRYCV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 503.56, ALogP 4.87, HBA 4, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): CC1=N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)OC(C)(C)C)ccc21
InChIKey: AQTDFBIZOVQUMF-IBGZPJMESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 364.45, ALogP 4.01, HBA 4, HBD 1, PSA 67.76, QED 0.84
Compound (SMILES): CC1=N[C@H](Cc2ccccc2)C(=O)Nc2cc(C(=O)OC(C)(C)C)ccc21
InChIKey: AQTDFBIZOVQUMF-LJQANCHMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 364.45, ALogP 4.01, HBA 4, HBD 1, PSA 67.76, QED 0.84
Compound (SMILES): CC1=NCC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2cc(C(=O)O)ccc21
InChIKey: AOXIVZCSTBWQPK-UHFFFAOYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 390.48, ALogP 4.79, HBA 3, HBD 1, PSA 69.97, QED 0.82
Compound (SMILES): CC1=N[C@@H](C)C(=O)N(Cc2ccc(C3CCCCC3)cc2)c2cc(C(=O)OC(C)(C)C)ccc21
InChIKey: GSTQLBVUMDAKPM-FQEVSTJZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 460.62, ALogP 6.43, HBA 4, HBD 0, PSA 58.97, QED 0.49
Compound (SMILES): O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CC(O)C2
InChIKey: ISXIAEJSWVBQMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim-1 using RSRHSSYPAGT as substrate measured for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 290.32, ALogP 2.94, HBA 4, HBD 1, PSA 47.16, QED 0.55
Compound (SMILES): CS(=O)(=O)OC1Cn2cc(C=O)c3ccc4c5ccccc5n(c4c32)C1
InChIKey: HOZCKTDKJRNWRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim-1 using RSRHSSYPAGT as substrate measured for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 368.41, ALogP 2.92, HBA 6, HBD 0, PSA 70.3, QED 0.41
Compound (SMILES): N#CCOC1Cn2cc(C=O)c3ccc4c5ccccc5n(c4c32)C1
InChIKey: MRMWXHSKVZBHNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim-1 using RSRHSSYPAGT as substrate measured for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 329.36, ALogP 3.48, HBA 5, HBD 0, PSA 59.95, QED 0.54
Compound (SMILES): O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CC(OCCO)C2
InChIKey: ZASJEOZWHGHBEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim-1 using RSRHSSYPAGT as substrate measured for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.38, ALogP 2.95, HBA 5, HBD 1, PSA 56.39, QED 0.58
Compound (SMILES): O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CC(OCCCBr)C2
InChIKey: CTOSZAUWENPXGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human Pim-1 using RSRHSSYPAGT as substrate measured for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 411.3, ALogP 4.75, HBA 4, HBD 0, PSA 36.16, QED 0.27
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)c3cccc(O)c3)s2)cc1
InChIKey: ROYIZSBNYXTITD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 295.36, ALogP 3.93, HBA 4, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1
InChIKey: XPMKJHPSDPVFGR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 435.53, ALogP 5.15, HBA 5, HBD 2, PSA 83.47, QED 0.41
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)cc2)s1
InChIKey: OTSUAZDCLJWLTA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 598.42, ALogP 6.81, HBA 6, HBD 2, PSA 92.7, QED 0.23
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2ccc(-c3ccc(C(=O)c4cccc(O)c4)s3)cc2)c1
InChIKey: RKFXMPGZOFJUTJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.54, ALogP 5.02, HBA 6, HBD 2, PSA 107.26, QED 0.39
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: ZWJIJXZDRXHGET-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.53, ALogP 5.15, HBA 5, HBD 2, PSA 83.47, QED 0.41
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)c2)s1
InChIKey: XWQJIOXGIDGOCX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 598.42, ALogP 6.81, HBA 6, HBD 2, PSA 92.7, QED 0.23
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cccc(O)c4)s3)c2)c1
InChIKey: MLOUGFQIRXAAJF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 460.54, ALogP 5.02, HBA 6, HBD 2, PSA 107.26, QED 0.39
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3cccs3)c2)s1
InChIKey: VWSQDYKXDZVYDR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 441.56, ALogP 5.21, HBA 6, HBD 2, PSA 83.47, QED 0.4
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3cccc(O)c3)c2)s1
InChIKey: MVDYLZHLVITUHN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 451.53, ALogP 4.86, HBA 6, HBD 3, PSA 103.7, QED 0.36
Compound (SMILES): O=C(Nc1cccc(-c2ccc(C(=O)c3cccc(O)c3)s2)c1)c1cccc(O)c1
InChIKey: WGXHEWUEBOMFSQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 415.47, ALogP 5.31, HBA 5, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): CN(C(=O)c1cccc(O)c1)c1cccc(-c2ccc(C(=O)c3cccc(O)c3)s2)c1
InChIKey: YUTGRFKCRCLPIJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 429.5, ALogP 5.33, HBA 5, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cccc(O)c4)s3)c2)cc1
InChIKey: RYDBWMYLCUMDDA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 460.54, ALogP 5.02, HBA 6, HBD 2, PSA 107.26, QED 0.39
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)s1
InChIKey: STNGXKUJKRJGGA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 480.52, ALogP 5.06, HBA 7, HBD 2, PSA 126.61, QED 0.22
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)s1
InChIKey: XBKZICQHPOWSAK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 480.52, ALogP 5.06, HBA 7, HBD 2, PSA 126.61, QED 0.22
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)s1
InChIKey: YSHPCFMDAQOPSD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 480.52, ALogP 5.06, HBA 7, HBD 2, PSA 126.61, QED 0.22
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3[N+](=O)[O-])c2)s1
InChIKey: XFNYGFHYWWCAAG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 525.52, ALogP 4.97, HBA 9, HBD 2, PSA 169.75, QED 0.18
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3F)c2)s1
InChIKey: YAWNPGYFKDWYQU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.52, ALogP 5.29, HBA 5, HBD 2, PSA 83.47, QED 0.39
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3cccc(F)c3)c2)s1
InChIKey: DSMSHFYLXDHWPN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 453.52, ALogP 5.29, HBA 5, HBD 2, PSA 83.47, QED 0.39
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)s1
InChIKey: JGQWVZJCURWRNJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.52, ALogP 5.29, HBA 5, HBD 2, PSA 83.47, QED 0.39
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)s1
InChIKey: ALZBLGWAYCLXEF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 514.42, ALogP 5.92, HBA 5, HBD 2, PSA 83.47, QED 0.31
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3cc(F)c(Br)cc3F)c2)s1
InChIKey: FCHCXGVIILLVME-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 550.4, ALogP 6.19, HBA 5, HBD 2, PSA 83.47, QED 0.22
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)c2)s1
InChIKey: NEQXMVHXCSLHPT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 520.42, ALogP 6.16, HBA 6, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cccc(O)c4)s3)c2)c1
InChIKey: BMKOUCJMXNCXLU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 465.55, ALogP 5.16, HBA 6, HBD 2, PSA 92.7, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cccc(O)c4)s3)c2)c1
InChIKey: QGKVRNSTDNHRFM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 492.58, ALogP 5.11, HBA 6, HBD 3, PSA 112.57, QED 0.31
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cccc(O)c3)s2)c1
InChIKey: JWBIUEVLWRKQEB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.55, ALogP 5.46, HBA 5, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: PSHARJAIZXKIHX-IIXCLMFLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 468.51, ALogP 5.89, HBA 6, HBD 0, PSA 74.97, QED 0.14
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cccc(OC)c3oc2=O)cc1
InChIKey: OOBTUMRUJIOXHO-IIXCLMFLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 22350 nM (pChEMBL 4.650000095367432)
Descriptors: MW 498.53, ALogP 5.89, HBA 7, HBD 0, PSA 84.2, QED 0.12
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccc(OC)cc3oc2=O)cc1
InChIKey: DMRJQDWCIVTCSF-SEYMNPNRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 498.53, ALogP 5.89, HBA 7, HBD 0, PSA 84.2, QED 0.12
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cc(OC)ccc3oc2=O)cc1
InChIKey: DCZTVFYOBKREAY-WPLHEFJGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 498.53, ALogP 5.89, HBA 7, HBD 0, PSA 84.2, QED 0.12
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3c(OC)cccc3oc2=O)cc1
InChIKey: ZPIHMHCDUNMRLV-IIXCLMFLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 498.53, ALogP 5.89, HBA 7, HBD 0, PSA 84.2, QED 0.12
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cccc(C)c3oc2=O)cc1
InChIKey: DNFLFTCBSYKFOU-IIXCLMFLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 20010 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.53, ALogP 6.19, HBA 6, HBD 0, PSA 74.97, QED 0.13
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccc(C)cc3oc2=O)cc1
InChIKey: GCJZTWGSGWVZNN-NOQWHZBDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 482.53, ALogP 6.19, HBA 6, HBD 0, PSA 74.97, QED 0.13
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cc(C)ccc3oc2=O)cc1
InChIKey: FBQVQKYVCMQYHH-UXKPLKHMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 30390 nM (pChEMBL 4.519999980926514)
Descriptors: MW 482.53, ALogP 6.19, HBA 6, HBD 0, PSA 74.97, QED 0.13
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cc(F)ccc3oc2=O)cc1
InChIKey: NJDBZDHIZHXLCY-MECPWLEMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 10160 nM (pChEMBL 4.989999771118164)
Descriptors: MW 486.5, ALogP 6.02, HBA 6, HBD 0, PSA 74.97, QED 0.13
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccc(Cl)cc3oc2=O)cc1
InChIKey: YPOIKOYWOZFNKV-RTYMFESYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate assessed as H2O2 production preincubated for 15 mins followed by substrate addition by fluorometric analysis
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 502.95, ALogP 6.54, HBA 6, HBD 0, PSA 74.97, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C
InChIKey: YPCGYAJVWZFDRM-FARYQAKQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin 4 receptor expressed in HEK293 cells by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1594.88
Compound (SMILES): Cc1c(Oc2ccc(C#N)cc2Cl)ncnc1OC1C2COCC1CN(C(=O)OC1(C)CC1)C2
InChIKey: PCTQWSQPRZFIMC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 484.94, ALogP 4.12, HBA 8, HBD 0, PSA 106.8, QED 0.62
Compound (SMILES): Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIKey: KVLGFMVRLPXNIB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 485.97, ALogP 4.6, HBA 8, HBD 1, PSA 109.6, QED 0.67
Compound (SMILES): Cc1c(Nc2ccc(S(C)(=O)=O)cc2Cl)ncnc1OC1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIKey: BYYUQXQZCAHDIN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 539.05, ALogP 4.13, HBA 9, HBD 1, PSA 119.95, QED 0.6
Compound (SMILES): Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C2COCC1CN(S(=O)(=O)C1CC1)C2
InChIKey: YVVXUESAUMDUNI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 489.99, ALogP 2.87, HBA 8, HBD 1, PSA 117.44, QED 0.66
Compound (SMILES): Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C2COCC1CN(C(=O)OC(C)(C)C)C2
InChIKey: ZHODOKDBUPKJHF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 485.97, ALogP 4.31, HBA 8, HBD 1, PSA 109.6, QED 0.68
Compound (SMILES): Cc1ncccc1Nc1ncnc(OC2C3COCC2CN(C(=O)OC(C)C)C3)c1C
InChIKey: XJWSKHPCAXUEOL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.51, ALogP 3.1, HBA 8, HBD 1, PSA 98.7, QED 0.78
Compound (SMILES): Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OC1(C)CC1
InChIKey: MLASPWOAHBDBIF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 520.58, ALogP 3.37, HBA 9, HBD 1, PSA 119.95, QED 0.61
Compound (SMILES): Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C2COCC1CN(C(=O)OC1(C)CC1)C2
InChIKey: ODKWOPBKCDCLCQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.96, ALogP 4.07, HBA 8, HBD 1, PSA 109.6, QED 0.68
Compound (SMILES): COc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C2COCC1CN(C(=O)OC1(C)CC1)C2
InChIKey: MLWRYMBTUPBRDD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 499.96, ALogP 3.77, HBA 9, HBD 1, PSA 118.83, QED 0.63
Compound (SMILES): CCCN(CCC)c1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LRTKEBWVNJMBDT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 517.59, ALogP 5.26, HBA 4, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: CSRLGIFIIUCCJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 487.52, ALogP 4.24, HBA 4, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DRAFXHUPVAQHOY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 501.55, ALogP 4.63, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FLSKKDMRWPQVNE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 515.57, ALogP 5.02, HBA 4, HBD 2, PSA 78.51, QED 0.51
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AIQNUCNHLLCWSW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 529.6, ALogP 5.41, HBA 4, HBD 2, PSA 78.51, QED 0.47
Compound (SMILES): CC1CCN(c2cc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: KVMHXXVFVMJANC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 515.57, ALogP 4.87, HBA 4, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): CCC1CCN(c2cc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: GEWYOIVGTTUNKA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 529.6, ALogP 5.26, HBA 4, HBD 2, PSA 78.51, QED 0.46
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(C)(C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: UHGQBIWWGFIPOI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 529.6, ALogP 5.26, HBA 4, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(C(F)(F)F)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GOLFMGJVINWTIM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 569.54, ALogP 5.41, HBA 4, HBD 2, PSA 78.51, QED 0.44
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(c2ccc(F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WMQSELOGNNSWDT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 595.63, ALogP 6.16, HBA 4, HBD 2, PSA 78.51, QED 0.31
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(Cc2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AEYFSGNHKZUKIT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 591.67, ALogP 6.1, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(Cc2ccc(F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: MGMQOCLXTUKXGS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 609.66, ALogP 6.23, HBA 4, HBD 2, PSA 78.51, QED 0.28
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(Cc2cccc(F)c2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: UQUDUASSLXPSAN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 609.66, ALogP 6.23, HBA 4, HBD 2, PSA 78.51, QED 0.28
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCN(C2CCCCC2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HUUJXNFSUJYWIH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 584.68, ALogP 5.09, HBA 5, HBD 2, PSA 81.75, QED 0.42
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCN(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SJWBUOFVKKLWHP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 578.63, ALogP 4.96, HBA 5, HBD 2, PSA 81.75, QED 0.37
Compound (SMILES): Cc1ccc(N2CCN(c3cc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)cc1
InChIKey: YOWRVUQLGBUPLP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 592.66, ALogP 5.27, HBA 5, HBD 2, PSA 81.75, QED 0.35
Compound (SMILES): CC1=N[C@@H](C)C(=O)N(Cc2ccc(C3CCCCC3)cc2)c2cc(C(=O)O)ccc21
InChIKey: RMWFJCDVBQVPLQ-KRWDZBQOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 404.51, ALogP 5.18, HBA 3, HBD 1, PSA 69.97, QED 0.76
Compound (SMILES): CC1=N[C@@H](CC(C)C)C(=O)N(Cc2ccc(C3CCCCC3)cc2)c2cc(C(=O)OC(C)(C)C)ccc21
InChIKey: MYVDTDSCLGKBKI-NDEPHWFRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 502.7, ALogP 7.46, HBA 4, HBD 0, PSA 58.97, QED 0.39
Compound (SMILES): CC1=N[C@@H](CC(C)C)C(=O)N(Cc2ccc(C3CCCCC3)cc2)c2cc(C(=O)O)ccc21
InChIKey: YQRLNBNXKRDNFC-VWLOTQADSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 446.59, ALogP 6.2, HBA 3, HBD 1, PSA 69.97, QED 0.57
Compound (SMILES): CC1=N[C@H](CC(C)C)C(=O)N(Cc2ccc(C3CCCCC3)cc2)c2cc(C(=O)OC(C)(C)C)ccc21
InChIKey: MYVDTDSCLGKBKI-MUUNZHRXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 502.7, ALogP 7.46, HBA 4, HBD 0, PSA 58.97, QED 0.39
Compound (SMILES): CC1=N[C@H](CC(C)C)C(=O)N(Cc2ccc(C3CCCCC3)cc2)c2cc(C(=O)O)ccc21
InChIKey: YQRLNBNXKRDNFC-RUZDIDTESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 446.59, ALogP 6.2, HBA 3, HBD 1, PSA 69.97, QED 0.57
Compound (SMILES): CC(C)C[C@H]1N=C(c2ccccc2)c2ccc(C(=O)OC(C)(C)C)cc2N(Cc2ccc(C3CCCCC3)cc2)C1=O
InChIKey: LGPGZFZPDQFVMD-JGCGQSQUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 564.77, ALogP 8.49, HBA 4, HBD 0, PSA 58.97, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1N=C(C)c2ccc(C(=O)O)cc2N(Cc2ccc(C3CCCCC3)cc2)C1=O
InChIKey: CSNUPCKJLDVOHD-QYBDOPJKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 446.59, ALogP 6.2, HBA 3, HBD 1, PSA 69.97, QED 0.57
Compound (SMILES): CC1=N[C@@H](Cc2ccccc2)C(=O)N(Cc2ccc(C3CCCCC3)cc2)c2cc(C(=O)OC(C)(C)C)ccc21
InChIKey: ZMHQDQLYROTXBM-HKBQPEDESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 536.72, ALogP 7.66, HBA 4, HBD 0, PSA 58.97, QED 0.3
Compound (SMILES): CC1=N[C@@H](Cc2ccccc2)C(=O)N(Cc2ccc(C3CCCCC3)cc2)c2cc(C(=O)O)ccc21
InChIKey: VTBXWEPRIMCAEM-NDEPHWFRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 480.61, ALogP 6.4, HBA 3, HBD 1, PSA 69.97, QED 0.44
Compound (SMILES): CC1=N[C@H](Cc2ccccc2)C(=O)N(Cc2ccc(C3CCCCC3)cc2)c2cc(C(=O)O)ccc21
InChIKey: VTBXWEPRIMCAEM-MUUNZHRXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 480.61, ALogP 6.4, HBA 3, HBD 1, PSA 69.97, QED 0.44
Compound (SMILES): CC(C)C[C@H]1N=C(c2ccccc2)c2ccc(C(=O)O)cc2N(Cc2ccc(C3CCCCC3)cc2)C1=O
InChIKey: ATQWAHWPVCHDDH-GDLZYMKVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 508.66, ALogP 7.23, HBA 3, HBD 1, PSA 69.97, QED 0.37
Compound (SMILES): CC1=N[C@H](CC(C)C)C(=O)N(Cc2ccc(C(C)(C)C)cc2)c2cc(C(=O)O)ccc21
InChIKey: YFXPMLRLDOWIQD-JOCHJYFZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 420.55, ALogP 5.45, HBA 3, HBD 1, PSA 69.97, QED 0.7
Compound (SMILES): CC1=N[C@H](CC(C)C)C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2cc(C(=O)OC(C)(C)C)ccc21
InChIKey: NXHWCAZAKORVOO-MUUNZHRXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 496.65, ALogP 7.08, HBA 4, HBD 0, PSA 58.97, QED 0.34
Compound (SMILES): CC1=N[C@H](CC(C)C)C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2cc(C(=O)O)ccc21
InChIKey: IZTIYDBJPFZJGA-RUZDIDTESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 440.54, ALogP 5.82, HBA 3, HBD 1, PSA 69.97, QED 0.52
Compound (SMILES): CC1=N[C@H](CC(C)C)C(=O)N(CC(C)C)c2cc(C(=O)OC(C)(C)C)ccc21
InChIKey: QPWQDNMWNNXSOJ-LJQANCHMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV-1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln Lys(DABCYL)-Arg as substrate by spectrofluorometric analysis
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.54, ALogP 4.87, HBA 4, HBD 0, PSA 58.97, QED 0.68
Compound (SMILES): COc1ccc(CCOC(=O)C2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: LREPVNCKBAPXFF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 383.49, ALogP 3.45, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1ccc(CCOC(=O)C2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: OPURXCGDAMNMQI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 353.46, ALogP 3.44, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)C2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: WFVHJKOXFHWPIC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.5, ALogP 3.03, HBA 4, HBD 1, PSA 50.8, QED 0.8