lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C(CCCN1CCC(c2ccccc2OC)CC1)(c1ccc(Br)cc1)C(C)C
InChIKey: LALUMVWWVOZFGT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel subunit alpha-1G (unknown origin) expressed in HEK293 cells assessed as inactivation of channel current at holding potential of 30 to 100mV by whole-cell patch clamp method
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 502.49, ALogP 6.18, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): CC(C)C1CN(Cc2ccccc2)c2ccccc2CN1C(=O)Nc1cccc(N2CCOCC2)c1
InChIKey: WDOGYIAVCDBKED-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 484.64, ALogP 5.6, HBA 4, HBD 1, PSA 48.05, QED 0.51
Compound (SMILES): CC(=O)N1Cc2ccccc2N(Cc2ccccc2)CC1C(C)C
InChIKey: JZOMOBOFDPCHDE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 322.45, ALogP 4.08, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C(Cc1cccc(Oc2cccnc2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: RCEVCKONESQKAY-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 428.41, ALogP 4.28, HBA 5, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): O=C(Cc1cccc(Oc2ccncc2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: JNGVFVJHAOALEZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 428.41, ALogP 4.28, HBA 5, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1ccc(Oc2cccc(CC(=O)N3CCNc4nc(C(F)(F)F)ccc4C3)c2)cn1
InChIKey: WJQXUKQOWMYKLY-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 442.44, ALogP 4.59, HBA 5, HBD 1, PSA 67.35, QED 0.64
Compound (SMILES): COc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3C2)c1
InChIKey: NCHSCIFTBQDTOS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 2041 nM (pChEMBL 5.690000057220459)
Descriptors: MW 365.36, ALogP 3.11, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): CCOc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3C2)c1
InChIKey: ZXAOZEPFLLAHTI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 2046 nM (pChEMBL 5.690000057220459)
Descriptors: MW 379.38, ALogP 3.5, HBA 4, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3C2)c1
InChIKey: VNXGKMYNLLQGSI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 393.41, ALogP 3.88, HBA 4, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): CCCCOc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3C2)c1
InChIKey: CUIIMTOHWFLGKE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 407.44, ALogP 4.28, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): CC(C)COc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3C2)c1
InChIKey: ORORYCAKVYGIBU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 407.44, ALogP 4.13, HBA 4, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): CC(C)(C)COc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3C2)c1
InChIKey: IMAASOWDRHBKJH-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.46, ALogP 4.52, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(Cc1cccc(OC2CCCC2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: XTUIMASVNDINAN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 419.45, ALogP 4.42, HBA 4, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): O=C(Cc1cccc(OC2CCCCC2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: LMLKGHIEKWIAHV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 433.47, ALogP 4.81, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): O=C(Cc1cccc(Oc2ccccc2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1CO
InChIKey: OYEVKWLJQNICPD-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.45, ALogP 4.42, HBA 5, HBD 2, PSA 74.69, QED 0.59
Compound (SMILES): O=C(O)C1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(Oc2ccccc2)c1
InChIKey: DNDLCIYZNCLEGT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 1562 nM (pChEMBL 5.809999942779541)
Descriptors: MW 471.44, ALogP 4.52, HBA 5, HBD 2, PSA 91.76, QED 0.57
Compound (SMILES): O=C(Cc1cccc(Oc2ccccc2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1CCO
InChIKey: UIVPJNVREKKUEL-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.48, ALogP 4.81, HBA 5, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): O=C(O)CC1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(Oc2ccccc2)c1
InChIKey: KAGBRIRYKHBMAE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 485.46, ALogP 4.91, HBA 5, HBD 2, PSA 91.76, QED 0.52
Compound (SMILES): O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(Oc2ccccc2)c1
InChIKey: KAGBRIRYKHBMAE-HXUWFJFHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 485.46, ALogP 4.91, HBA 5, HBD 2, PSA 91.76, QED 0.52
Compound (SMILES): O=C(O)C[C@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(Oc2ccccc2)c1
InChIKey: KAGBRIRYKHBMAE-FQEVSTJZSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 2071 nM (pChEMBL 5.679999828338623)
Descriptors: MW 485.46, ALogP 4.91, HBA 5, HBD 2, PSA 91.76, QED 0.52
Compound (SMILES): O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(Oc2ccc(F)cc2)c1
InChIKey: DZNWQESWFVZQIO-HXUWFJFHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 503.45, ALogP 5.04, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): CC(C)COc1cccc(CC(=O)N2CCNc3nc(C(F)(F)F)ccc3[C@H]2CC(=O)O)c1
InChIKey: LOGYNHUXJMCIQV-GOSISDBHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 465.47, ALogP 4.15, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): Cc1ccc(Oc2cccc(CC(=O)N3CCNc4nc(C(F)(F)F)ccc4[C@H]3CC(=O)O)c2)cn1
InChIKey: PPSMYAUEJRADFE-HXUWFJFHSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 500.48, ALogP 4.61, HBA 6, HBD 2, PSA 104.65, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccccc32)cc1
InChIKey: WQJPMCOZOVKSRK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.45, ALogP 6.3, HBA 3, HBD 1, PSA 45.23, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3ccccc32)cc1
InChIKey: GECLYQBQJLSAFB-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 439.48, ALogP 6.23, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): O=C(Cc1ccc(Oc2ccccc2)cc1)N1Cc2ccc(C(F)(F)F)nc2Nc2ccccc21
InChIKey: FTLPKHNFBMSRGC-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 475.47, ALogP 6.73, HBA 4, HBD 1, PSA 54.46, QED 0.36
Compound (SMILES): O=C(Cc1cccc(Oc2ccccc2)c1)N1Cc2ccc(C(F)(F)F)nc2Nc2ccccc21
InChIKey: LBOMJJJKAFFCFA-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 475.47, ALogP 6.73, HBA 4, HBD 1, PSA 54.46, QED 0.36
Compound (SMILES): O=C(Cc1cccc(Oc2ccccc2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: CCKKAGYKFZUQCU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 427.43, ALogP 4.89, HBA 4, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): O=C(Nc1cccc(Oc2ccccc2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: YCBKNZZUNGQHNT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 4378 nM (pChEMBL 5.360000133514404)
Descriptors: MW 428.41, ALogP 5.35, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): O=C(Cc1cccc(Oc2ccccc2F)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: FWAXVVNPASUJRZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 445.42, ALogP 5.03, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): O=C(Cc1cccc(Oc2cccc(F)c2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: CBXLSLAIFWDLME-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 445.42, ALogP 5.03, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): O=C(Cc1cccc(Oc2ccc(F)cc2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: LTMUKLXKSTXPQW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 445.42, ALogP 5.03, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): Cc1ccc(Oc2cccc(CC(=O)N3CCNc4nc(C(F)(F)F)ccc4C3)c2)cc1
InChIKey: AXLIVNSQLQAVDZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 441.45, ALogP 5.2, HBA 4, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): O=C(Cc1cccc(Oc2ccccn2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1
InChIKey: LBGMYFMLQOCQIZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in CHOK1 cells after 1 hr by HTRF assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 428.41, ALogP 4.28, HBA 5, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)C2)cc1
InChIKey: CAACSNUDGOKSHH-CPJSRVTESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 640.52, ALogP 4.68, HBA 5, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)[C@H](CC(=O)O)NC(=O)c3c(Cl)cccc3Cl)C2)cc1
InChIKey: VGFHYHXWGFFJRM-CPJSRVTESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 640.52, ALogP 4.68, HBA 5, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)C[C@H](NC(=O)Cc3ccccc3)C(=O)O)C2)cc1
InChIKey: BRGYYPBOMLRWHG-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 585.66, ALogP 3.31, HBA 5, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)[C@H](CC(=O)O)NC(=O)Cc3ccccc3)C2)cc1
InChIKey: HAQDQKGZJSHMBY-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 585.66, ALogP 3.31, HBA 5, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)OCc3ccccc3)C2)cc1
InChIKey: USLFDYQLABGSQH-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 586.65, ALogP 3.73, HBA 6, HBD 4, PSA 154.14, QED 0.25
Compound (SMILES): c1ccc(Nc2cc3nc4ccccc4n3cn2)cc1
InChIKey: AZBUFGMIWREVPZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant recombinant ALK catalytic domain (1064 to 1427) L1196M mutant (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 3.63, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2cc3nc4ccccc4n3cn2)c1
InChIKey: WVAKKEOFLMTYIQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.3, ALogP 3.53, HBA 6, HBD 1, PSA 85.36, QED 0.46
Compound (SMILES): Brc1ccc2nc3cc(Nc4ccccc4)ncn3c2c1
InChIKey: NXOVFROFMLIDMP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant recombinant ALK catalytic domain (1064 to 1427) L1196M mutant (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 339.2, ALogP 4.39, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3nc4ccc(Br)cc4n3cn2)cc1
InChIKey: LXFDDRLDJDMVTP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.21, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.54
Compound (SMILES): Clc1cncc2nc3ccc(Br)cc3n12
InChIKey: UAWTVJRTWPWHGR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK L1196M mutant (unknown origin) transfected in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by [3H]-thymidine incorporation assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 282.53, ALogP 3.3, HBA 3, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc5cncc(-c6ccc(N7CCN(C)CC7)cc6)n5c4c3)cc2)CC1
InChIKey: KQFFSSYWPVJGFN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant recombinant ALK catalytic domain (1064 to 1427) L1196M mutant (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 517.68, ALogP 4.72, HBA 7, HBD 0, PSA 43.15, QED 0.34
Compound (SMILES): COc1ccc(-c2cncc3nc4ccc(/C=C/c5ccccc5)cc4n23)cc1
InChIKey: RTKRJIRBEQKQKS-BQYQJAHWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 377.45, ALogP 5.73, HBA 4, HBD 0, PSA 39.42, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc3nc4cncc(/C=C/c5ccccc5)n4c3c2)cc1
InChIKey: KYRYNOGFQDOUCA-YRNVUSSQSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM/ALK (unknown origin) transfected in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by [3H]-thymidine incorporation assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 377.45, ALogP 5.73, HBA 4, HBD 0, PSA 39.42, QED 0.4
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccc(I)cc1)CC2
InChIKey: DMOZXVVVBNCPLW-PKLMIRHRSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1cccc(I)c1)CC2
InChIKey: YQZZGWRXVUXVCC-PKLMIRHRSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1I)CC2
InChIKey: HFCWEPPDBZXYEG-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2S receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 395.24, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCN(c3ccc(I)cc3)CC1)CC2
InChIKey: FVHZJJVJUCEXMZ-FSRHSHDFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 450.32, ALogP 3.51, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCN1CCN(c3ccc(I)cc3)CC1)CC2
InChIKey: YNLXAVVGSZRKMZ-ZMBIFBSDSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 493.39, ALogP 3.1, HBA 5, HBD 2, PSA 47.97, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccc(OCCCCF)cc1)CC2
InChIKey: KUVBELKHWOCLLE-VEIFNGETSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 359.44, ALogP 4, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1OCCCCF)CC2
InChIKey: VVDXCOWMJWSXIU-FSRHSHDFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2S receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 359.44, ALogP 4, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCN(c3ccc(OCCF)cc3)CC1)CC2
InChIKey: UDGXPUPRQPDOED-ZMBIFBSDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 386.47, ALogP 3.26, HBA 5, HBD 1, PSA 45.17, QED 0.83
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCN1CCN(c3ccc(OCCF)cc3)CC1)CC2
InChIKey: RZVJHWFWMXWRBD-GNAFDRTKSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 429.54, ALogP 2.85, HBA 6, HBD 2, PSA 57.2, QED 0.6
Compound (SMILES): CCCCCCNC[C@H]1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: GCAJXYRTVDUMNQ-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by LANCE assay
Measurement: EC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 263.38, ALogP 3.26, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NN(CCCNC(=N)N)CC(N)=O)C(C)C
InChIKey: ZZCZYODHDZJCGC-OWKUVMJRSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1066.41
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: FWGPTSWMCCDNHG-FDISYFBBSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: PDPKMGWQAAITMV-FDISYFBBSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: UOKFBDWJQCEJEA-FDISYFBBSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: KBNPOMAWQPNUMH-FDISYFBBSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: PIHPJUFAOCAVSK-FDISYFBBSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1051.39
Compound (SMILES): O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: CGHADMRBCNGDHX-PBVYKCSPSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclinD1 (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 476.97, ALogP 4.25, HBA 4, HBD 4, PSA 102.15, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclinD1 (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): COc1ccc(/C=C2\CCCc3c2nc(C)nc3-c2ccc(OC)c(OC)c2)cc1OC
InChIKey: BNAOJKWCVCVLDL-QGOAFFKASA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.52, ALogP 5.36, HBA 6, HBD 0, PSA 62.7, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCc3c2nc(C)nc3-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: BFTLDZSDIDHRER-WOJGMQOQSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.57, ALogP 5.38, HBA 8, HBD 0, PSA 81.16, QED 0.41
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: RCBSLGPJUHDRFS-FDISYFBBSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: UAFUECFXDWATMW-FDISYFBBSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: FICJWPMWPFYHGA-FDISYFBBSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: VQKCGYLYADFEQK-FDISYFBBSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: HQIDCOYPRDQFCL-FDISYFBBSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1051.39
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZOSNPKYKQJPYEO-VEWSLCTNSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1051.39
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZOSNPKYKQJPYEO-HYGTWVIASA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1051.39
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZOSNPKYKQJPYEO-XPNCENQPSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1051.39
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZOSNPKYKQJPYEO-ZBOGPFLBSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1051.39
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: FWGPTSWMCCDNHG-VVHYORNTSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1051.39
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC/C=C/CNC(=N)N)C(C)C
InChIKey: PRKRCMZHFKTMTR-OKTZHENNSA-N
Target: Proprotein convertase subtilisin/kexin type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16549
Assay: Inhibition of human PC7 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1006.35
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: UFNWIBYSOUCSGW-FVMQRRFMSA-N
Target: Proprotein convertase subtilisin/kexin type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16549
Assay: Inhibition of human PC7 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1027.37
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(N)=O)C(C)C
InChIKey: BPXLMFFSGYIQMG-AQJXLSMYSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1099.44
Compound (SMILES): CCCCCCc1cc2ccc(Cl)cc2n1C(=O)CC(C)CC(=O)O
InChIKey: HIVUMAXJGBETMO-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins prior to 5-oxo-ETE induction by spectrofluorometric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.88, ALogP 5.56, HBA 3, HBD 1, PSA 59.3, QED 0.59
Compound (SMILES): CCCCCCc1c(C(=O)CC(C)CC(=O)O)c2cc(Cl)ccc2n1C
InChIKey: XDSPQHGHALVRAI-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor (unknown origin) expressed in indo-1 loaded neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins prior to 5-oxo-ETE induction by spectrofluorometric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.91, ALogP 5.64, HBA 3, HBD 1, PSA 59.3, QED 0.43
Compound (SMILES): COc1cc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc(OC)c1
InChIKey: DDLUGPZFSDJARE-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding affinity to NanoLuc fused-NUAK1 (unknown origin) transfected in HEK293 cells assessed as target engagement incubated for 90 mins in presence of K5 tracer using NanoGlo as substrate by Nano BRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.43, ALogP 3.54, HBA 8, HBD 1, PSA 102.06, QED 0.71
Compound (SMILES): COc1cc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc(OC)c1OC
InChIKey: YNDJCUZGIVBCGR-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding affinity to NanoLuc fused-NUAK1 (unknown origin) transfected in HEK293 cells assessed as target engagement incubated for 90 mins in presence of K5 tracer using NanoGlo as substrate by Nano BRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.46, ALogP 3.55, HBA 9, HBD 1, PSA 111.29, QED 0.64
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H](CC2CCCN2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: DWOQERKVOXNSSI-HRUVVLKGSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 500.64, ALogP 1.23, HBA 6, HBD 7, PSA 169.43, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H](NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCNCC2)cc1
InChIKey: XYIZTXDBTWCXGG-GGAORHGYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of human thrombin using S-2366 as substrate
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 500.64, ALogP 1.08, HBA 6, HBD 7, PSA 169.43, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(CC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: LKAXVNXNVWIUAI-WTQRLHSKSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Competitive inhibition of human APC using S-2366 as substrate
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.67, ALogP 1.47, HBA 6, HBD 7, PSA 169.43, QED 0.15
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: QFGNPOOZZWIFBN-XMMISQBUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a using S-2366 as substrate
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 528.7, ALogP 1.86, HBA 6, HBD 7, PSA 169.43, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](NCC(=O)O)C2CCCCC2)cc1
InChIKey: JDFYXQYIXHKWQW-GITCGBDTSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 > 44000 nM (pChEMBL 4.35699987411499)
Descriptors: MW 514.67, ALogP 1.47, HBA 6, HBD 7, PSA 169.43, QED 0.15
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@H](N)CC2CCCCC2)cc1
InChIKey: NXHJFYOXCGFBSY-WTQRLHSKSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Competitive inhibition of human APC using S-2366 as substrate
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 470.66, ALogP 2.15, HBA 5, HBD 6, PSA 146.12, QED 0.22
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: NQOZAZOXRQVRQX-RPWUZVMVSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Competitive inhibition of human APC using S-2366 as substrate
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 507.64, ALogP 2.33, HBA 5, HBD 6, PSA 157.4, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: POKJOCMEXOIRCT-IZLXSDGUSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Competitive inhibition of human APC using S-2366 as substrate
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 557.7, ALogP 3.48, HBA 5, HBD 6, PSA 157.4, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: LODHLSDCVURQKQ-IZLXSDGUSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Competitive inhibition of human APC using S-2366 as substrate
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 557.7, ALogP 3.48, HBA 5, HBD 6, PSA 157.4, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: DEEHPLDVAKJVIC-RPWUZVMVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of human coagulation factor 10a using S-2765 as substrate
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 523.63, ALogP 2.03, HBA 6, HBD 7, PSA 177.63, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: CHAFCBBAYJKFNL-RPWUZVMVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of human coagulation factor 10a using S-2765 as substrate
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 522.65, ALogP 1.91, HBA 6, HBD 7, PSA 183.42, QED 0.12
Compound (SMILES): N#Cc1ccc(CC(NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C(=O)NCc2ccc(C(=N)N)cc2)cc1
InChIKey: GTJQDJZYKORQCQ-IKOFQBKESA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Competitive inhibition of human APC using S-2366 as substrate
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 532.65, ALogP 2.2, HBA 6, HBD 6, PSA 181.19, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C(Cc2ccc(CN)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: WQCBMVXDJHPOBD-IKOFQBKESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of human coagulation factor 10a using S-2765 as substrate
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 536.68, ALogP 1.79, HBA 6, HBD 7, PSA 183.42, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: WDJIHZCWTLEDHQ-VQTJNVASSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Competitive inhibition of human APC using S-2366 as substrate
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 516.65, ALogP 0.35, HBA 6, HBD 9, PSA 219.3, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](N)C1CCCCC1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: RATKUIDPANMWSA-ZWKOTPCHSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Competitive inhibition of human APC using S-2366 as substrate
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.58, ALogP 0.24, HBA 5, HBD 8, PSA 195.99, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CC1CCCCC1)NCCC(=O)O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: HBSORMIZGCNHGO-LEWJYISDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of human thrombin using S-2366 as substrate
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 530.67, ALogP 0.74, HBA 6, HBD 9, PSA 219.3, QED 0.08
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](CC2CCCN2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: DWOQERKVOXNSSI-PDQYLBCOSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Competitive inhibition of human APC using S-2366 as substrate
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.64, ALogP 1.23, HBA 6, HBD 7, PSA 169.43, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6ccc(C(=O)O)cc6)[nH]c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: GXRUWXQJEVKSSC-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 678.75, ALogP 10.2, HBA 4, HBD 4, PSA 131.96, QED 0.12
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1
InChIKey: YZVUEWHNJVXMMY-ZSOIEALJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 345.4, ALogP 3.21, HBA 6, HBD 3, PSA 81, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: AFQFTGMILSTZMM-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.34, ALogP 4.34, HBA 5, HBD 1, PSA 102.45, QED 0.3