lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=CC(OCc2cccc([N+](=O)[O-])c2)=NS(=O)(=O)O1
InChIKey: GSNJBZLYQBPNQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.28, ALogP 1.69, HBA 6, HBD 0, PSA 108.1, QED 0.62
Compound (SMILES): CC1=CC(OCc2ccccc2Br)=NS(=O)(=O)O1
InChIKey: GQZLGRRVAKMING-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.17, ALogP 2.54, HBA 4, HBD 0, PSA 64.96, QED 0.83
Compound (SMILES): CC1=CC(=O)N(Cc2cccc(Br)c2)S(=O)(=O)O1
InChIKey: TUBFVHATPUIESO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.17, ALogP 1.96, HBA 4, HBD 0, PSA 63.68, QED 0.83
Compound (SMILES): CC1=CC(=O)N(Cc2ccccc2F)S(=O)(=O)O1
InChIKey: GJIIUANEOVNEDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.27, ALogP 1.33, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): CC1=CC(=O)N(Cc2cccc(F)c2)S(=O)(=O)O1
InChIKey: GUPXEGIUUNRLST-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.27, ALogP 1.33, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): CC1=CC(OCc2cccc(F)c2)=NS(=O)(=O)O1
InChIKey: SFDZJNGLOLLYOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.27, ALogP 1.92, HBA 4, HBD 0, PSA 64.96, QED 0.82
Compound (SMILES): CC1=CC(=O)N(Cc2c(F)cccc2F)S(=O)(=O)O1
InChIKey: BPKVXAKFVAFVAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.26, ALogP 1.47, HBA 4, HBD 0, PSA 63.68, QED 0.83
Compound (SMILES): Cc1c(C(=O)NCCCCNC(=O)c2ccc(C(=O)NCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GOFJAJPOPQILTQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1033.67
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)c2ccc(C(=O)NCCCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QTQLXSJPJBHVSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 1145.89
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)[C@H]2CC[C@H](C(=O)NCCCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SGWWOODNPIZHBW-GQUBNIKTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1151.94
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)c2cccc(C(=O)NCCCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YABXYWBRBDXNKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1145.89
Compound (SMILES): Cc1c(C(=O)NCCCCNC(=O)[C@H]2CC[C@@H](C(=O)NCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DIFADDLOGWFLQI-AQOUDTPCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1039.72
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)[C@H]2CC[C@@H](C(=O)NCCCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SGWWOODNPIZHBW-ZRKBJOGQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1151.94
Compound (SMILES): Cc1c(C(=O)NCCCCNC(=O)[C@@H]2CCC[C@@H](C(=O)NCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RYDGYZYXBUXRIX-KKLWWLSJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1039.72
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)[C@@H]2CCC[C@@H](C(=O)NCCCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SDGDQGXNKCBLHX-NCRNUEESSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1151.94
Compound (SMILES): Cc1c(C(=O)NCCCCNC(=O)[C@@H]2CCC[C@H](C(=O)NCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RYDGYZYXBUXRIX-AQOUDTPCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1039.72
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)[C@@H]2CCC[C@H](C(=O)NCCCCCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: SDGDQGXNKCBLHX-ZRKBJOGQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1151.94
Compound (SMILES): Cc1c(C(=O)NCCCCNC(=O)[C@H]2CCCC[C@@H]2C(=O)NCCCCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NHRBCCXNBBHNHN-UWXQCODUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 1039.72
Compound (SMILES): Cc1c(C(=O)NCCCCNC(=O)C23CC4CC(C2)CC(C(=O)NCCCCNC(=O)c2nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c2C)(C4)C3)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WKZBYKWJIPDLHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 1091.8
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)C23CC4CC(C2)CC(C(=O)NCCCCCCCCNC(=O)c2nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Cl)cc5)c2C)(C4)C3)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: AKCVFIKEGVNWOO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1204.01
Compound (SMILES): Cc1c(C(=O)NCCCCNCc2cccc(CNCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OOHIHQFCRNORTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1005.71
Compound (SMILES): Cc1c(C(=O)NCCCCNCc2ccc(CNCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DYXKDMRDRFIOPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 1005.71
Compound (SMILES): Cc1c(C(=O)NCCCCNC(=O)c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DLILJGYGZZNBME-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 555.89, ALogP 6.75, HBA 4, HBD 2, PSA 76.02, QED 0.22
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WCIZQENQQWNDEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 612, ALogP 8.31, HBA 4, HBD 2, PSA 76.02, QED 0.15
Compound (SMILES): Cc1c(C(=O)NCCCCNC(=O)C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CDKHRTAFVXQXEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 561.94, ALogP 7.01, HBA 4, HBD 2, PSA 76.02, QED 0.28
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNC(=O)C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: WOCJKSWJVDFZBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 618.05, ALogP 8.57, HBA 4, HBD 2, PSA 76.02, QED 0.19
Compound (SMILES): Cc1c(C(=O)NCCCCNCc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QQEVIUNXMFLAMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 541.91, ALogP 7.11, HBA 4, HBD 2, PSA 58.95, QED 0.21
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNCc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ONBPONFRDDTIII-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 598.02, ALogP 8.67, HBA 4, HBD 2, PSA 58.95, QED 0.14
Compound (SMILES): Cc1c(C(=O)NCCCCNCc2cccc(C(=O)NCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QIZQKAFLRKDEFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 1019.69
Compound (SMILES): Cc1c(C(=O)NCCCCNCc2ccc(C(=O)NCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MBTCFQKJCJYBPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in Sf9 cells coexpressing Gbeta1gamma2 and RSG4 assessed as degradation of [gamma-33P]GTP after 20 mins by steady-state GTPase assay
Measurement: EC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1019.69
Compound (SMILES): O=C(O)c1ccccc1SCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: GMVZUCHUOYUMLL-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human LPA3 expressed in LPA1xLPA2 double knockout mouse MEF cells assessed as reduction in LP18:1-induced calcium mobilization by Fura-2AM dye based Ca2+ mobilization assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 391.45, ALogP 4.32, HBA 4, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)NCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: WEQDEKJXSVVFHB-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay
Measurement: EC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 438.46, ALogP 2.5, HBA 5, HBD 2, PSA 120.85, QED 0.43
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: POLJNARIJSROOS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 452.49, ALogP 2.89, HBA 5, HBD 2, PSA 120.85, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)NCCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: NAPRNXJZZCBCEH-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 466.52, ALogP 3.28, HBA 5, HBD 2, PSA 120.85, QED 0.37
Compound (SMILES): O=C(O)c1ccc(Br)cc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: VVEXQFVKWXJZCT-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.38, ALogP 3.66, HBA 5, HBD 2, PSA 120.85, QED 0.34
Compound (SMILES): O=C(O)c1cc(Br)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: CGMFLYNZHMMUAI-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 531.38, ALogP 3.66, HBA 5, HBD 2, PSA 120.85, QED 0.34
Compound (SMILES): O=C(O)c1ccc2c(c1)S(=O)(=O)N(CCCCN1C(=O)c3cccc4cccc(c34)C1=O)C2=O
InChIKey: GTDWBWPQKMNPCR-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 478.48, ALogP 2.76, HBA 6, HBD 1, PSA 129.13, QED 0.43
Compound (SMILES): O=C(O)c1cc(F)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: OLNHPZQHEJGYNC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 470.48, ALogP 3.03, HBA 5, HBD 2, PSA 120.85, QED 0.39
Compound (SMILES): CC1=CC(=O)N(Cc2ccc(C#N)cc2)S(=O)(=O)O1
InChIKey: JVZURBDGHMCQTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 278.29, ALogP 1.07, HBA 5, HBD 0, PSA 87.47, QED 0.81
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2ccccc2)S(=O)(=O)O1
InChIKey: FATGRSGTHGRNLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.29, ALogP 0.88, HBA 5, HBD 0, PSA 80.75, QED 0.77
Compound (SMILES): CC1=CC(OCC(=O)c2ccccc2)=NS(=O)(=O)O1
InChIKey: OXMJYOFQUURVNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.29, ALogP 1.46, HBA 5, HBD 0, PSA 82.03, QED 0.78
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)O1
InChIKey: GPFJEIGENNWDHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 326.29, ALogP 0.78, HBA 7, HBD 0, PSA 123.89, QED 0.45
Compound (SMILES): CC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: LSQZKIQSQHZVQS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 325.75, ALogP 3.83, HBA 4, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChIKey: CZMVYBAAORSTAC-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 569.53, ALogP 5.46, HBA 5, HBD 1, PSA 65.12, QED 0.31
Compound (SMILES): CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1CCCCC1
InChIKey: LQWAPQPWVQTHJK-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 561.55, ALogP 5.6, HBA 5, HBD 1, PSA 65.12, QED 0.39
Compound (SMILES): CN(CCc1ccccc1)C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChIKey: RRGGGIQHTKRDSQ-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 583.56, ALogP 5.51, HBA 5, HBD 1, PSA 65.12, QED 0.29
Compound (SMILES): O=C(CN(CC(=O)N1CCC(c2ccccc2)CC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)NCCN1CCCC1
InChIKey: KHJRVIYMDMYOJV-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 609.6, ALogP 6.21, HBA 5, HBD 1, PSA 65.12, QED 0.28
Compound (SMILES): O=C(CN(CC(=O)NCc1ccccc1F)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)NCCN1CCCC1
InChIKey: FZRCJAUMMMQALV-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 573.5, ALogP 5.26, HBA 5, HBD 2, PSA 73.91, QED 0.31
Compound (SMILES): O=C(CN(CC(=O)NC1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)NCCN1CCCC1
InChIKey: VLSQVTUZQYSNHL-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 581.54, ALogP 5.09, HBA 5, HBD 2, PSA 73.91, QED 0.33
Compound (SMILES): O=C(CN(CC(=O)N1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)NCCN1CCCC1
InChIKey: MRUDJHOQXKZFPR-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 567.52, ALogP 5.35, HBA 5, HBD 1, PSA 65.12, QED 0.36
Compound (SMILES): O=C(CN(CC(=O)N1CCc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)NCCN1CCCC1
InChIKey: CPRLQCFXIZYENZ-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 581.54, ALogP 5.39, HBA 5, HBD 1, PSA 65.12, QED 0.35
Compound (SMILES): CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)c1ccccc1
InChIKey: HJMKMXFAOSSGOY-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 555.51, ALogP 5.47, HBA 5, HBD 1, PSA 65.12, QED 0.34
Compound (SMILES): CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1
InChIKey: RMXJOANOBDNJEL-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 595.57, ALogP 5.43, HBA 5, HBD 1, PSA 65.12, QED 0.32
Compound (SMILES): CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1CCc2ccccc2C1
InChIKey: XEOSNEZQGYRQBX-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 609.6, ALogP 5.82, HBA 5, HBD 1, PSA 65.12, QED 0.3
Compound (SMILES): CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccccc2)CC1
InChIKey: IUWYCRAYDYCRST-CCURTVBJSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 637.65, ALogP 6.99, HBA 5, HBD 1, PSA 65.12, QED 0.23
Compound (SMILES): CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1CCNCC1
InChIKey: MFOWLJWVPYWSIT-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.54, ALogP 4.01, HBA 6, HBD 2, PSA 77.15, QED 0.43
Compound (SMILES): CC(=O)N1CCC(N(C)C(=O)CN(CC(=O)NCCN2CCCC2)c2cc(Cl)ccc2Oc2ccc(Cl)cc2)CC1
InChIKey: RDOIRCCKHNCLHZ-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 604.58, ALogP 4.27, HBA 6, HBD 1, PSA 85.43, QED 0.41
Compound (SMILES): CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1CCN(S(C)(=O)=O)CC1
InChIKey: SRWIVNUJFOQFHI-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 640.63, ALogP 3.69, HBA 7, HBD 1, PSA 102.5, QED 0.38
Compound (SMILES): COC(=O)N1CCC(N(C)C(=O)CN(CC(=O)NCCN2CCCC2)c2cc(Cl)ccc2Oc2ccc(Cl)cc2)CC1
InChIKey: BGZHTFBPJUUZKD-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 620.58, ALogP 4.49, HBA 7, HBD 1, PSA 94.66, QED 0.4
Compound (SMILES): CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)N1Cc2ccccc2C1
InChIKey: DLTFBTLNLNZCBH-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 596.56, ALogP 5.19, HBA 6, HBD 1, PSA 68.36, QED 0.33
Compound (SMILES): CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIKey: OPIDTCHPOQQBHQ-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 610.59, ALogP 5.24, HBA 6, HBD 1, PSA 68.36, QED 0.32
Compound (SMILES): CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)N1CCN(S(C)(=O)=O)CC1
InChIKey: JJURUOGFJVURKH-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 641.62, ALogP 2.75, HBA 8, HBD 1, PSA 105.74, QED 0.38
Compound (SMILES): COC(=O)N1CCN(N(C)C(=O)CN(CC(=O)NCCN2CCCC2)c2cc(Cl)ccc2Oc2ccc(Cl)cc2)CC1
InChIKey: WHLHQSDXDDEDSP-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 621.57, ALogP 3.56, HBA 8, HBD 1, PSA 97.9, QED 0.41
Compound (SMILES): CN(C(=O)CN(CC(=O)NCCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1
InChIKey: VJRYTFIMTIJWJW-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 609.6, ALogP 5.82, HBA 5, HBD 1, PSA 65.12, QED 0.26
Compound (SMILES): CN(C(=O)CN(CC(=O)NCCN1CCCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1
InChIKey: KMYSMOYQAFQXMY-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 609.6, ALogP 5.82, HBA 5, HBD 1, PSA 65.12, QED 0.3
Compound (SMILES): CN(C)CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChIKey: STBSRJGCECMKQQ-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 569.53, ALogP 4.9, HBA 5, HBD 1, PSA 65.12, QED 0.36
Compound (SMILES): CNCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChIKey: ATDSLPCSDMPGQQ-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 555.51, ALogP 4.55, HBA 5, HBD 2, PSA 73.91, QED 0.34
Compound (SMILES): CCNCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChIKey: RAHNXNCVQAWTAZ-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 569.53, ALogP 4.94, HBA 5, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): CC(C)NCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
InChIKey: GECQJDHEGVDGLS-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 583.56, ALogP 5.33, HBA 5, HBD 2, PSA 73.91, QED 0.28
Compound (SMILES): CN(C(=O)CN(CC(=O)NC1CCCNC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1
InChIKey: VCTDLPFXKKOYRY-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 581.54, ALogP 5.09, HBA 5, HBD 2, PSA 73.91, QED 0.37
Compound (SMILES): CN(C(=O)CN(CC(=O)NC1CCNC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1
InChIKey: DCCGQJRRHYEHQK-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 567.52, ALogP 4.7, HBA 5, HBD 2, PSA 73.91, QED 0.39
Compound (SMILES): CN(C(=O)CN(CC(=O)NC[C@@H]1CCCN1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1
InChIKey: ZVAPSFHTGAGEON-VWLOTQADSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 581.54, ALogP 5.09, HBA 5, HBD 2, PSA 73.91, QED 0.35
Compound (SMILES): CN(C(=O)CN(CC(=O)NC[C@H]1CCCN1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1
InChIKey: ZVAPSFHTGAGEON-RUZDIDTESA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 581.54, ALogP 5.09, HBA 5, HBD 2, PSA 73.91, QED 0.35
Compound (SMILES): CN(C(=O)CN(CC(=O)NCC1CCCCN1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1Cc2ccccc2C1
InChIKey: XXNWVXIJINZVON-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 595.57, ALogP 5.48, HBA 5, HBD 2, PSA 73.91, QED 0.33
Compound (SMILES): CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1.Cl
InChIKey: SKNNHBJXLUMONV-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by Lineweaver-Burk plot
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 556.49, ALogP 4.32, HBA 6, HBD 2, PSA 77.15, QED 0.34
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1)Nc1ccc(F)cc1
InChIKey: LILXUVCZUBSSFA-ZDLGFXPLSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 551.9 nM (pChEMBL 6.260000228881836)
Descriptors: MW 404.4, ALogP 3.61, HBA 3, HBD 4, PSA 103.09, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1
InChIKey: KYUVHMJSNAFPKK-ODLFYWEKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 416.44, ALogP 3.48, HBA 4, HBD 4, PSA 112.32, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1
InChIKey: LFKPJUFFMOTFRX-ODLFYWEKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 488.5, ALogP 3.8, HBA 5, HBD 5, PSA 149.62, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)cc1
InChIKey: HYDSSXBBNYALNP-UQQQWYQISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 584.68, ALogP 3.93, HBA 6, HBD 5, PSA 144.66, QED 0.18
Compound (SMILES): O=C1Nc2cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)ccc2/C1=C/c1ccc[nH]1
InChIKey: PZASKFPGIFVNPW-UNOMPAQXSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 252.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.44, ALogP 4, HBA 3, HBD 4, PSA 103.09, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)C2(C(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3ccc[nH]3)CC2)cc1
InChIKey: YTVPAQCTMYIKEZ-MOSHPQCFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 442.48, ALogP 3.87, HBA 4, HBD 4, PSA 112.32, QED 0.34
Compound (SMILES): O=C1Nc2cc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)ccc2/C1=C/c1ccc[nH]1
InChIKey: JHVBIUJTSAGFKH-BKUYFWCQSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 791.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.43, ALogP 4.05, HBA 4, HBD 3, PSA 95.99, QED 0.42
Compound (SMILES): COc1ccc(-n2cccc(C(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3ccc[nH]3)c2=O)cc1
InChIKey: LLXJJBGOKYODAN-HMAPJEAMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 209.3 nM (pChEMBL 6.679999828338623)
Descriptors: MW 452.47, ALogP 3.92, HBA 5, HBD 3, PSA 105.22, QED 0.4
Compound (SMILES): O=C1Nc2cc(NC(=O)c3cccn(-c4ccccc4)c3=O)ccc2/C1=C/c1ccc[nH]1
InChIKey: UYSFAABBXSRBTC-STZFKDTASA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 422.44, ALogP 3.91, HBA 4, HBD 3, PSA 95.99, QED 0.44
Compound (SMILES): Cc1ccc(-n2cccc(C(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3ccc[nH]3)c2=O)cc1
InChIKey: GGWSDEWIQKTJQS-HMAPJEAMSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 209.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.47, ALogP 4.22, HBA 4, HBD 3, PSA 95.99, QED 0.42
Compound (SMILES): O=C1Nc2cc(NC(=O)c3cccn(-c4cccc(Cl)c4)c3=O)ccc2/C1=C/c1ccc[nH]1
InChIKey: GZTMXOFGZLNTJS-BKUYFWCQSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 250.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.89, ALogP 4.56, HBA 4, HBD 3, PSA 95.99, QED 0.39
Compound (SMILES): Cn1cccc(C(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1=O
InChIKey: GDYQNHDEYPXVIM-YBEGLDIGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 102.2 nM (pChEMBL 6.989999771118164)
Descriptors: MW 360.37, ALogP 2.46, HBA 4, HBD 3, PSA 95.99, QED 0.63
Compound (SMILES): O=C1Nc2cc(NC(=O)c3cccn(CCO)c3=O)ccc2/C1=C/c1ccc[nH]1
InChIKey: LFTYGPMTDFTUPQ-BOPFTXTBSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 390.4, ALogP 1.91, HBA 5, HBD 4, PSA 116.22, QED 0.5
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)ccc32)c(C)c1C(=O)O
InChIKey: JZHMVDHSVRKVKI-BKUYFWCQSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 512.5, ALogP 4.36, HBA 5, HBD 4, PSA 133.29, QED 0.29
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)c4cccn(C)c4=O)ccc32)c(C)c1C(=O)O
InChIKey: YTUVKSSCUWRKQG-YBEGLDIGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 432.44, ALogP 2.77, HBA 5, HBD 4, PSA 133.29, QED 0.47
Compound (SMILES): O=C1Nc2cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)ccc2/C1=C/c1ccc[nH]1
InChIKey: WJYAEHWPOFIRCY-GRSHGNNSSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 127.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.43, ALogP 4.25, HBA 3, HBD 4, PSA 106.85, QED 0.36
Compound (SMILES): COc1ccc(-c2c[nH]cc(C(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3ccc[nH]3)c2=O)cc1
InChIKey: YTXBYKUQCJKNTG-JAIQZWGSSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 452.47, ALogP 4.12, HBA 4, HBD 4, PSA 116.08, QED 0.34
Compound (SMILES): O=C1Nc2cc(NC(=O)c3c[nH]cc(-c4ccccc4)c3=O)ccc2/C1=C/c1ccc[nH]1
InChIKey: CACUYAFFURLWME-ODLFYWEKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 422.44, ALogP 4.12, HBA 3, HBD 4, PSA 106.85, QED 0.37
Compound (SMILES): Cc1ccc(-c2c[nH]cc(C(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3ccc[nH]3)c2=O)cc1
InChIKey: JZGVMMDRQJFRTC-JAIQZWGSSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.47, ALogP 4.42, HBA 3, HBD 4, PSA 106.85, QED 0.36
Compound (SMILES): O=C1Nc2cc(NC(=O)c3c[nH]cc(-c4ccc(Cl)cc4)c3=O)ccc2/C1=C/c1ccc[nH]1
InChIKey: GFIYQNNOGFHAOF-GRSHGNNSSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 456.89, ALogP 4.77, HBA 3, HBD 4, PSA 106.85, QED 0.33
Compound (SMILES): O=C1Nc2cc(NC(=O)c3c[nH]cc(-c4ccc(C(F)(F)F)cc4)c3=O)ccc2/C1=C/c1ccc[nH]1
InChIKey: UBVLTOFGRMWMMO-GRSHGNNSSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 490.44, ALogP 5.13, HBA 3, HBD 4, PSA 106.85, QED 0.3
Compound (SMILES): O=C1Nc2cc(NC(=O)c3c[nH]cc(-c4cccc(Cl)c4)c3=O)ccc2/C1=C/c1ccc[nH]1
InChIKey: LINMYKLGYWFCKX-GRSHGNNSSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 161.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 456.89, ALogP 4.77, HBA 3, HBD 4, PSA 106.85, QED 0.33
Compound (SMILES): O=C1Nc2cc(NC(=O)c3c[nH]cc(-c4ccccc4F)c3=O)ccc2/C1=C/c1ccc[nH]1
InChIKey: QBOWGZQRUNUQGL-ZDLGFXPLSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 440.43, ALogP 4.25, HBA 3, HBD 4, PSA 106.85, QED 0.36
Compound (SMILES): Cc1c[nH]cc(C(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)c1=O
InChIKey: SZOVVQDAANPUTI-CHHVJCJISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 360.37, ALogP 2.76, HBA 3, HBD 4, PSA 106.85, QED 0.54
Compound (SMILES): COc1ccc(-c2c[nH]cc(C(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3[nH]c(C)c(C(=O)O)c3C)c2=O)cc1
InChIKey: RICLINCDQFDMRO-JAIQZWGSSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 524.53, ALogP 4.44, HBA 5, HBD 5, PSA 153.38, QED 0.24
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)c4c[nH]cc(-c5ccc(F)cc5)c4=O)ccc32)c(C)c1C(=O)N1CCN(C)CC1
InChIKey: NWKFHVPDBIKOGN-IWIPYMOSSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 594.65, ALogP 4.26, HBA 5, HBD 4, PSA 130.4, QED 0.26
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)c4c[nH]cc(-c5ccc(F)cc5)c4=O)ccc32)c(C)c1CC(=O)N1CCN(C)CC1
InChIKey: HEQLUSURCKICSE-YSMPRRRNSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 608.67, ALogP 4.19, HBA 5, HBD 4, PSA 130.4, QED 0.24
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)c4c[nH]cc(-c5ccc(F)cc5)c4=O)ccc32)c(C)c1C(=O)N1CCOCC1
InChIKey: LNGVFYABORKJTG-UCQKPKSFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 581.6, ALogP 4.34, HBA 5, HBD 4, PSA 136.39, QED 0.26
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)c4c[nH]cc(-c5ccc(F)cc5)c4=O)ccc32)c(C)c1CC(=O)N1CCOCC1
InChIKey: ZEMGJSSRSGTKRK-QFEZKATASA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 595.63, ALogP 4.27, HBA 5, HBD 4, PSA 136.39, QED 0.25
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NS(=O)(=O)CC)nc(-c3ccccc3)n2)CC1
InChIKey: CXKFMCIOATWVQN-SFHVURJKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 576.63, ALogP 1.17, HBA 9, HBD 3, PSA 188.2, QED 0.35