lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)n1
InChIKey: RQXPEGZKAZRDBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 458.95, ALogP 5.29, HBA 5, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): NC(=O)c1cccc(Nc2nccc(-c3[nH]c(C4CC4)nc3-c3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)n2)c1
InChIKey: DHKLNHJGUIVJOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF kinase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 564.05, ALogP 6.09, HBA 6, HBD 4, PSA 138.68, QED 0.17
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: JWYKKKRVYAJBJI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 388.53, ALogP 3.5, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: CKTTYXLQVRUIJW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 416.38, ALogP 2.52, HBA 6, HBD 0, PSA 96.65, QED 0.56
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: OULXRFUMARETNV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.39, ALogP 2.48, HBA 5, HBD 0, PSA 77.3, QED 0.8
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCC(C(F)F)N3CC(F)(F)F
InChIKey: JGQLLDIWLMISSP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 402.24, ALogP 3.94, HBA 3, HBD 1, PSA 45.33, QED 0.77
Compound (SMILES): NC(=S)N1N=C(c2ccccc2O)C[C@H]1c1ccc(O)cc1
InChIKey: PCKXOBFTBPFENG-AWEZNQCLSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.38, ALogP 2.49, HBA 4, HBD 3, PSA 82.08, QED 0.74
Compound (SMILES): CC(C(=O)c1ccc(NC(=O)CCl)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: RCYWAXIDQNVCBO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat brain membrane NR2B receptor
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 398.93, ALogP 4.39, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): CC(C(=O)c1ccc(N)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: DJXXIZYLWLRREJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat brain membrane NR2B receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 322.45, ALogP 3.79, HBA 3, HBD 1, PSA 46.33, QED 0.67
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: GQFIFLGWAUGHKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.35, ALogP 2.95, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: ICVNKBWPQVVXBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.36, ALogP 3.55, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: XNOXOWNYPQUCFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.39, ALogP 3.56, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): CC(C)(C)CNC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: XRHHHGBXPRQTFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 417.37, ALogP 3.4, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): c1cc(NC2CNC2)nc(-c2cnc3ccccn23)c1
InChIKey: IBJBVUBNAOGQIK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 265.32, ALogP 1.78, HBA 5, HBD 2, PSA 54.25, QED 0.76
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2=C(C(=O)O)CCN(C(=O)OCC(C)C)C2)cc1
InChIKey: HBXBYXYZOOJNOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 3036 nM (pChEMBL 5.519999980926514)
Descriptors: MW 518.61, ALogP 5.69, HBA 6, HBD 1, PSA 102.1, QED 0.37
Compound (SMILES): CCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(C(C)C)cn1
InChIKey: CIQQXCYXDISZBO-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 455.56, ALogP 6.7, HBA 5, HBD 2, PSA 81.07, QED 0.32
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2cccc(Cl)c2)n1
InChIKey: KEIAZMQZETVTNU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 502.88, ALogP 7.17, HBA 5, HBD 2, PSA 77.41, QED 0.29
Compound (SMILES): CCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(C(C)C)cc1
InChIKey: HOVXRFVCALQWQM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.57, ALogP 7.3, HBA 4, HBD 2, PSA 68.18, QED 0.31
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2Cl)n1
InChIKey: SAIPZPCGTLOMFE-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 502.88, ALogP 7.17, HBA 5, HBD 2, PSA 77.41, QED 0.29
Compound (SMILES): CN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCOCC1)c1ccc(Cl)c(Cl)c1
InChIKey: QJEQMNOHVFVNGZ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 476.45, ALogP 4.54, HBA 4, HBD 0, PSA 36.02, QED 0.61
Compound (SMILES): O=C(O)CCN1C(=O)S/C(=C\c2ccc(-c3ccc(O)c(C(=O)O)c3)s2)C1=O
InChIKey: BNSWWFGOZGEBCU-ZSOIEALJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 419.44, ALogP 3.33, HBA 7, HBD 3, PSA 132.21, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(O)c(C(=O)O)c3)s2)C1=O
InChIKey: GEHVLOKIWHRCCF-MLPAPPSSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.41, ALogP 2.94, HBA 7, HBD 3, PSA 132.21, QED 0.65
Compound (SMILES): O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC([C@@H](CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: KXZARDUIYCLEFF-IQKOXAACSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 511.59, ALogP 5.08, HBA 3, HBD 2, PSA 59.57, QED 0.36
Compound (SMILES): CN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: HXWCQEQIPYCSAM-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.45, ALogP 5.3, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): COC(=O)c1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)Nc5ccc(Cl)c(Cl)c5)CC4)CC3)c2c1
InChIKey: FYFWEZLGJFREHK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 573.52, ALogP 5.75, HBA 5, HBD 3, PSA 97.9, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2cc(Cl)cc(Oc3ccccc3)c2)c(Cl)c1
InChIKey: MKYVJXCFWCUGQQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by SPA assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 467.33, ALogP 4.45, HBA 5, HBD 2, PSA 107.72, QED 0.53
Compound (SMILES): N#Cc1cccc(Oc2cc(Cl)cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c2)c1
InChIKey: BFPBNKBYNOBOHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by SPA assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 492.34, ALogP 4.32, HBA 6, HBD 2, PSA 131.51, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2cccc(Oc3ccccc3)c2)c(Cl)c1
InChIKey: AJCWJSRIYRHSAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by SPA assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 432.89, ALogP 3.8, HBA 5, HBD 2, PSA 107.72, QED 0.59
Compound (SMILES): CC1(C)CC(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1[O]
InChIKey: MXPFBRDFHMVRPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration stopped-flow assay
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 399.56, ALogP 1.67, HBA 4, HBD 3, PSA 107.36, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: AFGNAHLMBLNHFW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.41, ALogP 2.62, HBA 5, HBD 0, PSA 62.74, QED 0.79
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](CF)N3CC(F)(F)F
InChIKey: JZPSMGHOSDHPRV-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 384.25, ALogP 3.65, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: LFAASDAYTFCLCU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.38, ALogP 3.63, HBA 4, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): Oc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)cc1
InChIKey: KBWRDVRNLUGJPD-NRFANRHFSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 373.48, ALogP 4.94, HBA 3, HBD 2, PSA 47.86, QED 0.64
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@H](CF)N3CC(F)(F)F
InChIKey: JZPSMGHOSDHPRV-ZETCQYMHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 384.25, ALogP 3.65, HBA 3, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): Oc1ccccc1[C@@H]1CC(c2ccccc2)=NN1C(=S)Nc1ccccc1
InChIKey: QGAFXISBHOBDAE-FQEVSTJZSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 373.48, ALogP 4.94, HBA 3, HBD 2, PSA 47.86, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(C(=O)C(C)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: ZJVHVRJRYKNARK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat brain membrane NR2B receptor
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 364.49, ALogP 4.17, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): Oc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@H](c3ccc(O)cc3)C2)cc1
InChIKey: LGXVPDXUHWGOGM-NRFANRHFSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 389.48, ALogP 4.65, HBA 4, HBD 3, PSA 68.09, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1Cl)c1csc(-c2ccc[n+]([O-])c2)n1
InChIKey: NDDDVYYKWDULKG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 331.78, ALogP 3.35, HBA 4, HBD 1, PSA 68.93, QED 0.59
Compound (SMILES): COc1ccccc1CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: WDMFQNOTWHKYOA-ZHSUKTGHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 497.53, ALogP 4.9, HBA 9, HBD 2, PSA 112.47, QED 0.22
Compound (SMILES): COCCO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: KSGYKTRNRCPDHT-KVSWJAHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.46, ALogP 3.34, HBA 9, HBD 2, PSA 112.47, QED 0.24
Compound (SMILES): c1cc(NCC2CCCN2)nc(-c2cnc3ccccn23)c1
InChIKey: AZERFJSJERMSDV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 293.37, ALogP 2.56, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/OCc1ccccc1
InChIKey: KWGOTWZNNOUINW-HIWRWHBISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 467.51, ALogP 4.89, HBA 8, HBD 2, PSA 103.24, QED 0.25
Compound (SMILES): c1cc(NCC2CCNCC2)nc(-c2cnc3ccccn23)c1
InChIKey: DLQRODOYXJQAKX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.4, ALogP 2.81, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C2=C(C(=O)O)CCN(C(=O)OCC(C)C)C2)cc1
InChIKey: HBSFVYPKDLELGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 504.58, ALogP 5.61, HBA 6, HBD 1, PSA 102.1, QED 0.4
Compound (SMILES): Cc1cc(Oc2ccncc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2)n1
InChIKey: MIKRVJJTLVWVNA-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.42, ALogP 5.91, HBA 6, HBD 2, PSA 90.3, QED 0.37
Compound (SMILES): CCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: XWICMDWOWXTZPX-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.49, ALogP 7.08, HBA 5, HBD 2, PSA 77.41, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1Oc1ccccc1
InChIKey: FDOVTUGCEYLAIA-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 407.68, ALogP 7.08, HBA 2, HBD 2, PSA 50.36, QED 0.49
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2)n1
InChIKey: WVNKHFPCJFKWEO-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 468.44, ALogP 6.52, HBA 5, HBD 2, PSA 77.41, QED 0.34
Compound (SMILES): O=C(O)CN1C(=O)CN(/N=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)C1=O
InChIKey: FASHAXPGNUNTQD-NGYBGAFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 387.3, ALogP 1.03, HBA 7, HBD 3, PSA 160.95, QED 0.49
Compound (SMILES): O=C(O)CN1C(=O)CN(/N=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)s2)C1=O
InChIKey: GVUYLQBYFPWEFW-NGYBGAFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 403.37, ALogP 1.5, HBA 7, HBD 3, PSA 147.81, QED 0.49
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)SC1=S
InChIKey: WCJJXNFXPPCVBR-MLPAPPSSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 405.41, ALogP 2.64, HBA 7, HBD 3, PSA 128.28, QED 0.51
Compound (SMILES): O=C(O)CCN1C(=O)S/C(=C\c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)C1=O
InChIKey: NJCVWNZYHHQKKJ-ZSOIEALJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 403.37, ALogP 2.86, HBA 7, HBD 3, PSA 145.35, QED 0.62
Compound (SMILES): O=C(O)c1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)Nc5ccc(Cl)c(Cl)c5)CC4)CC3)c2c1
InChIKey: OUWWPJCXSHFDPP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 559.49, ALogP 5.66, HBA 4, HBD 4, PSA 108.9, QED 0.31
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(O)c(C(=O)OC)c3)s2)C1=O
InChIKey: VJWCYQVTUPPPSH-NVNXTCNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 433.46, ALogP 3.12, HBA 9, HBD 1, PSA 110.21, QED 0.57
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: DINNFEXHBMOOCR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.58, ALogP 4.93, HBA 3, HBD 3, PSA 71.6, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: FFQREROPJIWDRY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 515.49, ALogP 5.96, HBA 3, HBD 3, PSA 71.6, QED 0.39
Compound (SMILES): COc1ccc2c(Sc3ccc([N+](=O)[O-])cc3)c3ccoc3nc2c1
InChIKey: DLNXNKRVKJHRQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K-alpha assessed as formation of PI3P from PI by cell free kinase assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.37, ALogP 5.05, HBA 6, HBD 0, PSA 78.4, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: BZRLJZQIANYGDR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 376.5, ALogP 3.63, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: GGTXCUVLRKFBHT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.83, ALogP 3.26, HBA 4, HBD 0, PSA 53.51, QED 0.79
Compound (SMILES): CSCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: XNHYVMCHXKZYHD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 412.36, ALogP 4.04, HBA 4, HBD 1, PSA 45.33, QED 0.77
Compound (SMILES): N#CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: MYVMWZVGIURZKT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.27, ALogP 3.59, HBA 4, HBD 1, PSA 69.12, QED 0.79
Compound (SMILES): COc1ccc(NC(=S)N2N=C(c3ccc(O)cc3O)C[C@H]2c2ccc(O)c(OC)c2)cc1
InChIKey: XUUKOWGPQSYKBO-FQEVSTJZSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.53, ALogP 4.37, HBA 7, HBD 4, PSA 106.78, QED 0.41
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@@H](C)NC3CCCC3)c2=O)c1F
InChIKey: DPZXJEKKYPDJHQ-MRXNPFEDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 551.56, ALogP 5.26, HBA 6, HBD 1, PSA 65.26, QED 0.39
Compound (SMILES): COc1cc([C@@H]2CC(c3ccc(O)cc3O)=NN2C(=S)Nc2ccccc2OC)ccc1O
InChIKey: UDLWPWHEHICKFH-IBGZPJMESA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.53, ALogP 4.37, HBA 7, HBD 4, PSA 106.78, QED 0.41
Compound (SMILES): CC(C)CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: FZRBAMDZJYDNRB-VPUKRXIYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 433.49, ALogP 4.35, HBA 8, HBD 2, PSA 103.24, QED 0.32
Compound (SMILES): CC(C)O/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: VBFBOJPZZPXTID-IPBVOBEMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.46, ALogP 4.1, HBA 8, HBD 2, PSA 103.24, QED 0.35
Compound (SMILES): CCO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: APHSPKWGAGCFBE-LUOAPIJWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 405.44, ALogP 3.71, HBA 8, HBD 2, PSA 103.24, QED 0.36
Compound (SMILES): c1cc(NC2C[C@H]3CC[C@@H](C2)N3)nc(-c2cnc3ccccn23)c1
InChIKey: JBVMJBMZOIIPGC-YIONKMFJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 319.41, ALogP 3.09, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): CCc1ccccc1-n1nc(C)cc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: BJMUDXAHCJHPGV-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 497.48, ALogP 6.47, HBA 6, HBD 2, PSA 90.3, QED 0.31
Compound (SMILES): Cc1cc(Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2Cl)n1
InChIKey: NKJVJLCYLHZBTQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 503.87, ALogP 6.56, HBA 6, HBD 2, PSA 90.3, QED 0.31
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: IMDDDJBDFZQNJH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 350.03, ALogP 5.94, HBA 1, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccn2)n1
InChIKey: GSPVFJWPRRIMJI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.42, ALogP 5.91, HBA 6, HBD 2, PSA 90.3, QED 0.37
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: AWSMOXWWSLFSCL-RRKCRQDMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 459.68, ALogP 0.4, HBA 10, HBD 5, PSA 198.38, QED 0.28
Compound (SMILES): CNc1nc(I)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: NMVWLEUONAKGCD-SMWKGLLFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of [3H]5 binding to P2Y purinoceptor 1 expressed in Sf9 cells
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 561.17, ALogP 1.01, HBA 9, HBD 5, PSA 189.15, QED 0.18
Compound (SMILES): COC(=O)c1cc(-c2ccc(/C=N/N3CC(=O)NC3=O)s2)ccc1O
InChIKey: IOIAOIHHCRWYJL-REZTVBANSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 359.36, ALogP 1.79, HBA 7, HBD 2, PSA 108.3, QED 0.49
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)s2)C(=O)N1
InChIKey: HCCFUPRXKRNKCF-OMCISZLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 345.34, ALogP 1.7, HBA 6, HBD 3, PSA 119.3, QED 0.58
Compound (SMILES): COC(=O)c1cc(-c2ccc(/C=N/N3CC(=O)NC3=O)o2)ccc1O
InChIKey: PNHRBJNNTMXBDP-REZTVBANSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 343.3, ALogP 1.32, HBA 7, HBD 2, PSA 121.44, QED 0.49
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)C(=O)N1
InChIKey: SAOOIMQYHXRKKB-OMCISZLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 329.27, ALogP 1.24, HBA 6, HBD 3, PSA 132.44, QED 0.57
Compound (SMILES): COC(=O)CCN1C(=O)S/C(=C\c2ccc(-c3ccc(O)c(C(=O)OC)c3)o2)C1=O
InChIKey: JHSFKQKKUQGYKY-YBEGLDIGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 431.42, ALogP 3.04, HBA 9, HBD 1, PSA 123.35, QED 0.54
Compound (SMILES): COC(=O)CCN1C(=O)S/C(=C\c2ccc(-c3ccc(O)c(C(=O)OC)c3)s2)C1=O
InChIKey: JZAHBCXRYKAVLE-YBEGLDIGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 447.49, ALogP 3.51, HBA 9, HBD 1, PSA 110.21, QED 0.53
Compound (SMILES): COC(=O)c1cc(-c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)o2)ccc1O
InChIKey: CIUYFFUXRYZJBC-AUWJEWJLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 419.44, ALogP 2.72, HBA 8, HBD 2, PSA 117.28, QED 0.43
Compound (SMILES): Nc1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1
InChIKey: NZNDCTPIJUCTBF-DAFODLJHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.6, ALogP 4.66, HBA 4, HBD 3, PSA 85.59, QED 0.25
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1
InChIKey: LWCOKLASNGTQPC-GORDUTHDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 604.7, ALogP 4.45, HBA 5, HBD 3, PSA 105.74, QED 0.26
Compound (SMILES): O=C([O-])c1csc(-n2ccc3ccc(Cl)cc32)n1.[Na+]
InChIKey: GJCXACXCKLGFEK-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 278.72, ALogP 3.44, HBA 4, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): CC(C)C(=O)c1cn(-c2nc(C(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: XOVHEWAXLDUWPD-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.81, ALogP 4.28, HBA 5, HBD 1, PSA 72.19, QED 0.71
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc(Br)c1C(=O)NCc1cccc2ccccc12
InChIKey: LNXIDRNLXWGVNW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 480.41, ALogP 3.68, HBA 5, HBD 2, PSA 76.18, QED 0.55
Compound (SMILES): CCCOCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: CIPHZNQEIMSGOJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 424.34, ALogP 4.1, HBA 4, HBD 1, PSA 54.56, QED 0.58
Compound (SMILES): CC#CCn1c(N2CCCC(N)C2)nc(C#N)c1C(=O)NCc1cccc2ccccc12
InChIKey: NWOILSZVUJOLQK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 426.52, ALogP 2.79, HBA 6, HBD 2, PSA 99.97, QED 0.61
Compound (SMILES): COc1cc([C@@H]2CC(c3ccc(O)cc3O)=NN2C(=S)Nc2ccccc2)ccc1O
InChIKey: ZPMBKMQFORSZLP-IBGZPJMESA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 435.51, ALogP 4.36, HBA 6, HBD 4, PSA 97.55, QED 0.45
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NC3CCCC3)c2=O)c1F
InChIKey: XTOLERVEHAIVDS-MRXNPFEDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 501.55, ALogP 4.38, HBA 6, HBD 1, PSA 65.26, QED 0.5
Compound (SMILES): Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/O
InChIKey: JFOADMWQXWRMGB-YCPBAFNGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.38, ALogP 3.15, HBA 8, HBD 3, PSA 114.24, QED 0.28
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: GGPWWEAGMSDXFA-YCPBAFNGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.83, ALogP 4.15, HBA 7, HBD 2, PSA 94.65, QED 0.46
Compound (SMILES): NCCCNc1cccc(-c2cnc3ccccn23)n1
InChIKey: IIYVXYXKYNUIAE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 267.34, ALogP 2.16, HBA 5, HBD 2, PSA 68.24, QED 0.7
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(Nc1cccc(-c3cnc4ccccn34)n1)C2
InChIKey: UBXLXPIBJXWDHI-MQVJKMGUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 333.44, ALogP 3.43, HBA 5, HBD 1, PSA 45.46, QED 0.8
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2cccnc2)n1
InChIKey: APPZNEHVEDRDMB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.42, ALogP 5.91, HBA 6, HBD 2, PSA 90.3, QED 0.37
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(C(C)(C)C(=O)O)cc2)n(-c2ccccc2Cl)n1
InChIKey: BIWUWZRQAXMURN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.97, ALogP 6.63, HBA 5, HBD 3, PSA 105.48, QED 0.26
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(C(C)(C)CO)cc2)n(-c2ccccc2Cl)n1
InChIKey: QIZLSZKZSXFDSA-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 490.99, ALogP 6.54, HBA 5, HBD 3, PSA 88.41, QED 0.27
Compound (SMILES): F[C@H]1C[C@](c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1
InChIKey: OGYZYOKAXYFLIU-PPUGGXLSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 331.82, ALogP 4.56, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): F[C@H]1C[C@@](c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1
InChIKey: OGYZYOKAXYFLIU-UJKQEGAGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 331.82, ALogP 4.56, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): FC1(F)CC(c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1
InChIKey: CNSHOXCOEFBECD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 349.81, ALogP 4.86, HBA 3, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): O=C(O)COc1ccc(-c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)o2)cc1C(=O)O
InChIKey: BOJMXXQNUQMFIH-NSIKDUERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 463.45, ALogP 2.39, HBA 8, HBD 3, PSA 154.58, QED 0.39
Compound (SMILES): Clc1ccc(C2(c3nnc4n3CCCCCC4)CC2)c(Cl)c1
InChIKey: RQEHKNLHGDPXDS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 336.27, ALogP 4.78, HBA 3, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCOCC1
InChIKey: VWGHPHKDTXAJJF-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486.04, ALogP 3.82, HBA 6, HBD 0, PSA 54.78, QED 0.55
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(O)c(C(=O)O)c3)s2)C1=O
InChIKey: RVUCDUNZFFAXDL-AUWJEWJLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 419.44, ALogP 3.03, HBA 8, HBD 2, PSA 121.21, QED 0.56
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: LDIHFJPZWBYWJD-NTEUORMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 416.51, ALogP 4.23, HBA 7, HBD 1, PSA 83.64, QED 0.49
Compound (SMILES): O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCCC1
InChIKey: XGRAVLAUZKWSQZ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 470.04, ALogP 4.59, HBA 5, HBD 0, PSA 45.55, QED 0.55
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChIKey: WVXZZGALNSGPLY-XNTDXEJSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.53, ALogP 4.62, HBA 7, HBD 1, PSA 83.64, QED 0.45
Compound (SMILES): O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccc(O)cc34)CC2)CC1
InChIKey: OACPEGRQMVGAJE-DAFODLJHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.59, ALogP 4.78, HBA 4, HBD 3, PSA 79.8, QED 0.32
Compound (SMILES): CCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CCCNC(=O)C(F)(F)F)nn1
InChIKey: DLBKGPAHWJRNIM-MYJWUSKBSA-N
Target: Probable flavin-dependent thymidylate synthase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: O41156
Assay: Inhibition of PBCV1 Thymidylate synthase X
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 485.49, ALogP 2.17, HBA 8, HBD 1, PSA 106.42, QED 0.45
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1[O]
InChIKey: RHGVFORECQZWTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration stopped-flow assay
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 385.54, ALogP 1.99, HBA 4, HBD 3, PSA 107.36, QED 0.69
Compound (SMILES): CCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CCc2ccsc2)nn1
InChIKey: ATEJAIMVMAIRCD-LROBGIAVSA-N
Target: Probable flavin-dependent thymidylate synthase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: O41156
Assay: Inhibition of PBCV1 Thymidylate synthase X
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 442.57, ALogP 3.4, HBA 8, HBD 0, PSA 77.32, QED 0.52
Compound (SMILES): CCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CCCCCCCO)nn1
InChIKey: XXGIJNUEEZIWNY-ZQRQZVKFSA-N
Target: Probable flavin-dependent thymidylate synthase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: O41156
Assay: Inhibition of PBCV1 Thymidylate synthase X
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 446.57, ALogP 3.04, HBA 8, HBD 1, PSA 97.55, QED 0.42
Compound (SMILES): CC(C)Cc1cn(-c2nc(C(=O)[O-])cs2)c2ccc(Cl)cc12.[Na+]
InChIKey: GNKCDNYAUCVWIF-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 334.83, ALogP 4.64, HBA 4, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): Cc1c(CC(C)C)c2ccc(Cl)cc2n1-c1nc(C(=O)[O-])cs1.[Na+]
InChIKey: VHFKXSKNIJSFBP-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.86, ALogP 4.95, HBA 4, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): O=C([O-])c1csc(-n2cc(CC(F)(F)F)c3ccc(Cl)cc32)n1.[Na+]
InChIKey: CYSFQJITDIAQMR-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 360.74, ALogP 4.54, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CCc1cn(-c2nc(C(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: AAFLCIOJXSTSDK-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 306.77, ALogP 4, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: UAPQPPLNSATRSL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 389.37, ALogP 2.75, HBA 4, HBD 0, PSA 53.51, QED 0.76
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: GEKYBGFQTHVFCU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 413.47, ALogP 3.73, HBA 4, HBD 0, PSA 53.51, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: FLXPQNBNWSTLJR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.49, ALogP 3.91, HBA 4, HBD 0, PSA 53.51, QED 0.75
Compound (SMILES): COC[C@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: AQSBEEWBLQXYER-QMMMGPOBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 396.29, ALogP 3.32, HBA 4, HBD 1, PSA 54.56, QED 0.81
Compound (SMILES): CCOCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: LGNNPMLVSVGWSH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 410.31, ALogP 3.71, HBA 4, HBD 1, PSA 54.56, QED 0.78
Compound (SMILES): COc1ccccc1NC(=S)N1N=C(c2ccc(O)cc2O)C[C@H]1c1ccc(O)cc1
InChIKey: CHTBUJDZXVYAAY-FQEVSTJZSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 435.51, ALogP 4.36, HBA 6, HBD 4, PSA 97.55, QED 0.45
Compound (SMILES): COc1ccc(NC(=S)N2N=C(c3ccc(O)cc3O)C[C@H]2c2ccc(O)cc2)cc1
InChIKey: FFTLDDJXCOXDAJ-NRFANRHFSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 435.51, ALogP 4.36, HBA 6, HBD 4, PSA 97.55, QED 0.45
Compound (SMILES): COc1cc([C@@H]2CC(c3ccccc3O)=NN2C(=S)Nc2ccc(C)cc2)ccc1O
InChIKey: UONGQVAFMQJEGK-FQEVSTJZSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.53, ALogP 4.96, HBA 5, HBD 3, PSA 77.32, QED 0.5