lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: PZYJIYYFDTXQDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 426.54, ALogP 3.01, HBA 4, HBD 1, PSA 86.37, QED 0.66
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: RHQSAUNMRLFPEE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 426.54, ALogP 3.01, HBA 4, HBD 1, PSA 86.37, QED 0.66
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3nsnc3c2)CC1
InChIKey: UQBANPAGHKSGTE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 444.58, ALogP 3.14, HBA 6, HBD 0, PSA 83.47, QED 0.58
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: BXNFCLORCWACCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.58, ALogP 3.14, HBA 6, HBD 0, PSA 83.47, QED 0.58
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: HUOPONQQLHPVTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 430.53, ALogP 2.86, HBA 5, HBD 0, PSA 76.15, QED 0.7
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)[C@H](C)c1ccccc1
InChIKey: MLQXJNDTTQMAHA-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 430.57, ALogP 3.71, HBA 4, HBD 0, PSA 66.92, QED 0.67
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3occc3c2)CC1)[C@H](C)c1ccccc1
InChIKey: OITNVTIEKKTKTP-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 440.57, ALogP 4.44, HBA 4, HBD 0, PSA 70.83, QED 0.57
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1)[C@H](C)c1ccccc1
InChIKey: MIHARYMYJXBWIL-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 442.58, ALogP 3.63, HBA 4, HBD 0, PSA 66.92, QED 0.69
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)[C@H](C)c1ccccc1
InChIKey: PADGKRUSHNXDLQ-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 440.61, ALogP 4.19, HBA 3, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1)[C@H](C)c1ccccc1
InChIKey: JKVZBPGCEQZGAE-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 440.57, ALogP 3.57, HBA 4, HBD 1, PSA 86.37, QED 0.63
Compound (SMILES): CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)[C@H](C)c1ccccc1
InChIKey: GMVHAFVEYMXTJI-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 440.57, ALogP 3.57, HBA 4, HBD 1, PSA 86.37, QED 0.63
Compound (SMILES): CCN(Cc1ccc(F)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: XAXOLDXJQSAOOY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.53, ALogP 3.15, HBA 4, HBD 1, PSA 86.37, QED 0.63
Compound (SMILES): CCN(Cc1cccc(F)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: CKGYSTHIUNKLNT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 444.53, ALogP 3.15, HBA 4, HBD 1, PSA 86.37, QED 0.63
Compound (SMILES): CCN(Cc1ccccc1F)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: HIWZTEUMSAOLTJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 444.53, ALogP 3.15, HBA 4, HBD 1, PSA 86.37, QED 0.63
Compound (SMILES): CCN(Cc1cccc(Cl)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: ZSOIWWFRVBDCIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 460.99, ALogP 3.67, HBA 4, HBD 1, PSA 86.37, QED 0.61
Compound (SMILES): CCN(Cc1cccc(OC)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: NXNDQCMPZMMFEU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 456.57, ALogP 3.02, HBA 5, HBD 1, PSA 95.6, QED 0.59
Compound (SMILES): CCN(Cc1cccc(C)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: ZBTKEBHBIWOSGL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 440.57, ALogP 3.32, HBA 4, HBD 1, PSA 86.37, QED 0.64
Compound (SMILES): CCN(Cc1ccccc1C)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: HZQJDXYYDLHWNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 440.57, ALogP 3.32, HBA 4, HBD 1, PSA 86.37, QED 0.64
Compound (SMILES): CCN(Cc1ccccc1OC)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: NDPOZSTXLVWCEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 456.57, ALogP 3.02, HBA 5, HBD 1, PSA 95.6, QED 0.59
Compound (SMILES): CCN(Cc1ccccc1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: IROWRFLUIZPNJB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 460.99, ALogP 3.67, HBA 4, HBD 1, PSA 86.37, QED 0.61
Compound (SMILES): CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: ZWFAKBMXPFQPIA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 494.54, ALogP 4.03, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): CCN(Cc1cccc(C(F)(F)F)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1
InChIKey: DLVZFHSPTMHQJL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 494.54, ALogP 4.03, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): CCN(Cc1ccccc1Cl)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: COYNEKSAHJHOQS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 460.99, ALogP 3.67, HBA 4, HBD 1, PSA 86.37, QED 0.61
Compound (SMILES): CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: FJPQEOQGIZSLES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 494.54, ALogP 4.03, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): CCCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: CSWVLLGTLUKTQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 508.57, ALogP 4.42, HBA 4, HBD 1, PSA 86.37, QED 0.51
Compound (SMILES): C=CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: MCRRNNGEQCHVBD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 506.55, ALogP 4.2, HBA 4, HBD 1, PSA 86.37, QED 0.49
Compound (SMILES): CC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: LPZFTIBFELQWLA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.57, ALogP 4.42, HBA 4, HBD 1, PSA 86.37, QED 0.53
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(Cc1ccccc1C(F)(F)F)C1CCC1
InChIKey: VVLXJRVIFODJKB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 520.58, ALogP 4.56, HBA 4, HBD 1, PSA 86.37, QED 0.52
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(CCO)Cc1ccccc1C(F)(F)F
InChIKey: WRLNAYBIMCBHPM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.54, ALogP 3, HBA 5, HBD 2, PSA 106.6, QED 0.51
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(CCF)Cc1ccccc1C(F)(F)F
InChIKey: RXUJUJDSSDSBEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 512.53, ALogP 3.98, HBA 4, HBD 1, PSA 86.37, QED 0.49
Compound (SMILES): CCC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: PBOHEGCCWSRWFE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 522.59, ALogP 4.81, HBA 4, HBD 1, PSA 86.37, QED 0.48
Compound (SMILES): CC(C)(C)CN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: UQHUYABXHVOXQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 536.62, ALogP 5.06, HBA 4, HBD 1, PSA 86.37, QED 0.48
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(Cc1ccccc1C(F)(F)F)CC1CC1
InChIKey: BDVPCTOORIYGTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 520.58, ALogP 4.42, HBA 4, HBD 1, PSA 86.37, QED 0.5
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(Cc1ccccc1C(F)(F)F)CC1CCC1
InChIKey: LOICOJNJRUFFNB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 534.6, ALogP 4.81, HBA 4, HBD 1, PSA 86.37, QED 0.47
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(/C=C/c2ccc(F)cc2)cc1
InChIKey: KWCRIIZRUZOWER-VOTSOKGWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 411.48, ALogP 5.21, HBA 3, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): COc1ccc(/C=C/c2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)cc1
InChIKey: BKDQKHUOYWGCKF-BQYQJAHWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 423.52, ALogP 5.08, HBA 4, HBD 1, PSA 56.15, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)cc(OC)c1
InChIKey: ZMOAYVPFKZSDGH-CMDGGOBGSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 453.54, ALogP 5.09, HBA 5, HBD 1, PSA 65.38, QED 0.36
Compound (SMILES): COc1cc(/C=C/c2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)cc(OC)c1OC
InChIKey: HUCXTWQGDIPUNL-MDZDMXLPSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 483.57, ALogP 5.1, HBA 6, HBD 1, PSA 74.61, QED 0.32
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(CCc2ccc(F)cc2)cc1
InChIKey: LQGYKHNSMDUBEX-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 413.5, ALogP 4.83, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: YCFUYXAFXKMNLF-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 446.53, ALogP 3.7, HBA 5, HBD 2, PSA 93.09, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2ccc(CCC(=O)C(C)(C)C)cc2)cc(OC)c1
InChIKey: YUIOFRUXIVULPI-ZHACJKMWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 352.47, ALogP 5.42, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): COc1cc(/C=C/c2ccc(CCC(OC(=O)n3ccnc3)C(C)(C)C)cc2)cc(OC)c1
InChIKey: DOJQWNADOXETEX-ZHACJKMWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.56, ALogP 6.1, HBA 6, HBD 0, PSA 62.58, QED 0.39
Compound (SMILES): CC(C)(C)C(CCc1ccc(/C=C/c2ccccc2)cc1)OS(C)(=O)=O
InChIKey: PMPTWNKLAJIRNJ-ZHACJKMWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.53, ALogP 5.18, HBA 3, HBD 0, PSA 43.37, QED 0.5
Compound (SMILES): COc1cc(/C=C/c2ccc(CCC(OS(C)(=O)=O)C(C)(C)C)cc2)cc(OC)c1
InChIKey: ZSIANVFNRRYAFE-VAWYXSNFSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 432.58, ALogP 5.2, HBA 5, HBD 0, PSA 61.83, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2ccc(CCC(OS(=O)(=O)c3ccc(C)cc3)C(C)(C)C)cc2)cc(OC)c1
InChIKey: KZLMSTWEFNEKMF-BUHFOSPRSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 508.68, ALogP 6.94, HBA 5, HBD 0, PSA 61.83, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)/C(=C/c1ccc(/C=C/c2ccccc2)cc1)n1ccnc1
InChIKey: KIXFWNKODMHKOG-BVYMSHKCSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 356.47, ALogP 5.67, HBA 3, HBD 0, PSA 34.89, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)C(Cc1ccc(CCc2ccccc2)cc1)n1ccnc1
InChIKey: ZAAYEEKCTMSQBP-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 360.5, ALogP 5.07, HBA 3, HBD 0, PSA 34.89, QED 0.59
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(NS(=O)(=O)C3CCCCC3)cc2)CC1)c1c[nH]c2ccccc12
InChIKey: IPUUUFHWLOIYHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 508.69, ALogP 4.88, HBA 4, HBD 3, PSA 94.3, QED 0.4
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(NS(=O)(=O)Cc3ccccc3)cc2)CC1)c1c[nH]c2ccccc12
InChIKey: VVFFPDSUQFEWIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 516.67, ALogP 4.75, HBA 4, HBD 3, PSA 94.3, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIKey: SJXORPCVAWIOQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 496.63, ALogP 3.44, HBA 6, HBD 2, PSA 92.67, QED 0.52
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIKey: IGVSACHTDTWMFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 538.71, ALogP 4.61, HBA 6, HBD 2, PSA 92.67, QED 0.39
Compound (SMILES): CC(C)CS(=O)(=O)Nc1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIKey: UMEQXTHFPFRJNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 538.71, ALogP 4.46, HBA 6, HBD 2, PSA 92.67, QED 0.42
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(NS(=O)(=O)C3CCCCC3)cc2)CC1)c1c2n(c3ccccc13)CCCO2
InChIKey: XUPHTNWKWIXJKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 564.75, ALogP 5.14, HBA 6, HBD 2, PSA 92.67, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1ccc(CN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)cc1
InChIKey: JYTIGZZDBDUBFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 459.57, ALogP 2.47, HBA 6, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(CN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)cc1
InChIKey: UWMQCURVMGOBEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 501.65, ALogP 3.64, HBA 6, HBD 2, PSA 96.97, QED 0.52
Compound (SMILES): CC(C)CS(=O)(=O)Nc1ccc(CN2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)cc1
InChIKey: WNMMOJSDGZRBPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 501.65, ALogP 3.5, HBA 6, HBD 2, PSA 96.97, QED 0.55
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(NS(=O)(=O)C3CCCCC3)cc2)CC1)c1cccc2c1OCCO2
InChIKey: KHEWHPPMWZFSSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 527.69, ALogP 4.17, HBA 6, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): O=C(OCC1CCN(CC2C3CC4C2C4C3C(=O)O)CC1)c1c2n(c3ccccc13)CCCO2
InChIKey: MNFZOFZTYRFIRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 464.56, ALogP 3.51, HBA 6, HBD 1, PSA 81, QED 0.66
Compound (SMILES): O=C(OCC1CCN(CC2CCC(C(=O)O)C2)CC1)c1c2n(c3ccccc13)CCCO2
InChIKey: BDEZLCMWCGXDMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 440.54, ALogP 3.79, HBA 6, HBD 1, PSA 81, QED 0.69
Compound (SMILES): O=C(OCC1CCN(CC2CCCC(C(=O)O)C2)CC1)c1c2n(c3ccccc13)CCCO2
InChIKey: OSFQBYIRERQOSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 454.57, ALogP 4.18, HBA 6, HBD 1, PSA 81, QED 0.66
Compound (SMILES): CC(C(=O)O)c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIKey: RPITWOWTHILVSI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in channel tail current by patch clamp method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.57, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.5
Compound (SMILES): O=C(OCC1CCN(CC(O)CO)CC1)c1c2n(c3ccccc13)CCCO2
InChIKey: DRENIAATVFLPKC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in channel tail current by patch clamp method
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 388.46, ALogP 1.65, HBA 7, HBD 2, PSA 84.16, QED 0.73
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)c2nccs2)cc1
InChIKey: UUVSXRBJOCNYHD-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human recombinant GIVA cPLA2 in vitro vesicle assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 331.48, ALogP 5.31, HBA 4, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)c2nc(C(=O)OCC)cs2)cc1
InChIKey: WHYBXGYIFCBKRM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human recombinant GIVA cPLA2 in vitro vesicle assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.54, ALogP 5.48, HBA 6, HBD 0, PSA 65.49, QED 0.25
Compound (SMILES): COc1cccc(/C=C/C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1
InChIKey: GLVGAYUMPNRASM-ZTAORGAOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 506.5, ALogP 1.79, HBA 11, HBD 0, PSA 140.73, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1OC
InChIKey: CQWULWJFLMNGEK-CVEQTENHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 536.53, ALogP 1.8, HBA 12, HBD 0, PSA 149.96, QED 0.23
Compound (SMILES): COc1ccc2cc(/C=C/C(=O)C[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2c1
InChIKey: VFJQFOBXDPEPMQ-WSLHANNXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 556.56, ALogP 2.95, HBA 11, HBD 0, PSA 140.73, QED 0.24
Compound (SMILES): COc1cccc(/C=C/C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1
InChIKey: GLVGAYUMPNRASM-ASPXWLAGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 506.5, ALogP 1.79, HBA 11, HBD 0, PSA 140.73, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1OC
InChIKey: CQWULWJFLMNGEK-QQAJUQDVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 536.53, ALogP 1.8, HBA 12, HBD 0, PSA 149.96, QED 0.23
Compound (SMILES): COc1ccc2cc(/C=C/C(=O)C[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2c1
InChIKey: VFJQFOBXDPEPMQ-KICQVLNPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 556.56, ALogP 2.95, HBA 11, HBD 0, PSA 140.73, QED 0.24
Compound (SMILES): COc1cccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: SHMXFLMKFGVNIV-HDRLOJTCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.36, ALogP -0.49, HBA 7, HBD 4, PSA 116.45, QED 0.52
Compound (SMILES): COc1ccc2cc(/C=C/C(=O)C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1
InChIKey: KOBWSBLADQWBNP-WFHDYMNESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.42, ALogP 0.66, HBA 7, HBD 4, PSA 116.45, QED 0.54
Compound (SMILES): COc1cccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1
InChIKey: SHMXFLMKFGVNIV-JZENVDHYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 338.36, ALogP -0.49, HBA 7, HBD 4, PSA 116.45, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1OC
InChIKey: BYMYPUFLNWHIHT-OKFLZYCBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 368.38, ALogP -0.48, HBA 8, HBD 4, PSA 125.68, QED 0.48
Compound (SMILES): COc1ccc2cc(/C=C/C(=O)C[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2c1
InChIKey: KOBWSBLADQWBNP-PBLWQEDTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 388.42, ALogP 0.66, HBA 7, HBD 4, PSA 116.45, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CN)C(C)(C)C)[C@@H](C)CC)C(C)(C)C)C(=O)N[C@H](C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CSC1(C)C)[C@@H](C)O
InChIKey: IAKXGAYNOUKZGD-YNRBFZADSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Binding affinity to SHP1 (unknown origin)
Measurement: Kd > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 1555.82
Compound (SMILES): C[C@H](CCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AQLBTYPFUGRFQI-KHLWDBHXSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 expressed in HEK293T cells assessed as stimulation of cAMP response element-mediated receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 364.57, ALogP 4, HBA 3, HBD 3, PSA 60.69, QED 0.71
Compound (SMILES): C[C@@H]1CCC2=C(C1)c1ccc(O)cc1OC2(C)C
InChIKey: PHCFWLPTJLDXID-SNVBAGLBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 244.33, ALogP 4.14, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): CCc1cc2c(cc1O)OC(C)(C)C1=C2C[C@H](C)CC1
InChIKey: IOYAHAJEUUVFKR-LLVKDONJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.39, ALogP 4.7, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@@H](C)CC1
InChIKey: NEBZNJDFIPBXCS-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 314.47, ALogP 5.87, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1
InChIKey: NEBZNJDFIPBXCS-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 314.47, ALogP 5.87, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): Cc1c(O)ccc2c1OC(C)(C)C1=C2C[C@H](C)CC1
InChIKey: RESRFPBUVQKKFH-SNVBAGLBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.36, ALogP 4.45, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): O=C1C=C(Nc2ccc(O)cc2)C(=O)C=C1Nc1ccc(O)cc1
InChIKey: ONYMBUNPCINXAG-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P39052
Assay: Inhibition of phosphatidylserine-stimulated GTPase activity of recombinant rat Dynamin 2 expressed in Sf21 cells assessed as inhibition of orthophosphate release from GTP by malachite green method
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 322.32, ALogP 2.54, HBA 6, HBD 4, PSA 98.66, QED 0.51
Compound (SMILES): O=C1C=C(Nc2cccc(C(=O)O)c2)C(=O)C=C1Nc1cccc(C(=O)O)c1
InChIKey: NMQDJDPXNQLNKZ-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P39052
Assay: Inhibition of phosphatidylserine-stimulated GTPase activity of recombinant rat Dynamin 2 expressed in Sf21 cells assessed as inhibition of orthophosphate release from GTP by malachite green method
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 378.34, ALogP 2.53, HBA 6, HBD 4, PSA 132.8, QED 0.56
Compound (SMILES): O=C1C=C(Nc2ccc(C(=O)O)cc2)C(=O)C=C1Nc1ccc(C(=O)O)cc1
InChIKey: PYIJMBWVMMCQOL-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P39052
Assay: Inhibition of phosphatidylserine-stimulated GTPase activity of recombinant rat Dynamin 2 expressed in Sf21 cells assessed as inhibition of orthophosphate release from GTP by malachite green method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 378.34, ALogP 2.53, HBA 6, HBD 4, PSA 132.8, QED 0.56
Compound (SMILES): O=C1C=C(Nc2cccc(O)c2)C(=O)C=C1Nc1cccc(O)c1
InChIKey: ZMCCHCLAIACTEF-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P39052
Assay: Inhibition of phosphatidylserine-stimulated GTPase activity of recombinant rat Dynamin 2 expressed in Sf21 cells assessed as inhibition of orthophosphate release from GTP by malachite green method
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 322.32, ALogP 2.54, HBA 6, HBD 4, PSA 98.66, QED 0.65
Compound (SMILES): O=C(O)c1cccc(NC2=CC(=O)c3ccccc3C2=O)c1
InChIKey: SQDCPCFNGMXEHG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of MEK7 (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 293.28, ALogP 2.76, HBA 4, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): O=C(O)c1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
InChIKey: KCNGOADUDNYFJI-DSPGLSBSSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 452.32, ALogP -0.08, HBA 10, HBD 5, PSA 197.35, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(/C=C/C(=O)NO)cc1
InChIKey: JMDMVJXTEMLGRO-DHZHZOJOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 399.47, ALogP 2.52, HBA 4, HBD 4, PSA 111.29, QED 0.28
Compound (SMILES): C[C@H](CCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ISELACRIJKHUTE-LBSADWJPSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 expressed in HEK293T cells assessed as stimulation of cAMP response element-mediated receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 420.63, ALogP 5.26, HBA 3, HBD 3, PSA 77.76, QED 0.51
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccccc1
InChIKey: OMMLOPALFBBDAQ-MJBXVCDLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 275.33, ALogP 1.41, HBA 3, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccccc1Cl
InChIKey: OJNCDAFVKCNDBJ-XQQFMLRXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 309.77, ALogP 2.06, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): Cc1ccccc1C[C@@H](N)CC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: UUONITSRYVQOGQ-ZNMIVQPWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 289.35, ALogP 1.72, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1cccc(F)c1
InChIKey: QBERUZDRNWBNOV-MJBXVCDLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 293.32, ALogP 1.55, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(F)cc1
InChIKey: IJUZADQSMOFQDP-MJBXVCDLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 293.32, ALogP 1.55, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(I)cc1
InChIKey: FWANBQMVYZYPCT-YUTCNCBUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 401.22, ALogP 2.01, HBA 3, HBD 1, PSA 70.12, QED 0.79
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(C(F)(F)F)cc1
InChIKey: WNCLMLGRMWYEPC-MJBXVCDLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 343.32, ALogP 2.43, HBA 3, HBD 1, PSA 70.12, QED 0.85
Compound (SMILES): COc1ccc(C[C@@H](N)CC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: QZMWIHMQGILUBZ-MJBXVCDLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 305.35, ALogP 1.42, HBA 4, HBD 1, PSA 79.35, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(Cl)cc1Cl
InChIKey: ONRMYFPPPIJZIS-XQQFMLRXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 344.22, ALogP 2.72, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(Cl)c(Cl)c1
InChIKey: JBPNPLREHXKRHY-TUAOUCFPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 344.22, ALogP 2.72, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1cc(F)cc(F)c1
InChIKey: FUIGVTAQYFOKKK-MJBXVCDLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.31, ALogP 1.69, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ROKKOEGCWJIYBM-AXFHLTTASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 329.3, ALogP 1.83, HBA 3, HBD 1, PSA 70.12, QED 0.68