lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)c3ccc4cc(C(N)=O)ccc4c3)cc2)c1
InChIKey: HBGJDHHNCXNCLB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 396.45, ALogP 4.87, HBA 3, HBD 2, PSA 81.42, QED 0.51
Compound (SMILES): NC(=O)c1ccc2cc(C(=O)Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3)ccc2c1
InChIKey: AYZAMPRKDUFKDU-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.42, ALogP 5.88, HBA 2, HBD 2, PSA 72.19, QED 0.42
Compound (SMILES): NC(=O)c1ccc2cc(C(=O)Nc3ccc(-c4cccc(Cl)c4)cc3)ccc2c1
InChIKey: NXKREINPQMBITB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 400.87, ALogP 5.51, HBA 2, HBD 2, PSA 72.19, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)c3ccc4cc(C(N)=O)ccc4c3)cc2OC)cc1
InChIKey: GBMAFDMSIYDQQE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 426.47, ALogP 4.88, HBA 4, HBD 2, PSA 90.65, QED 0.46
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(C(=O)OC)ccc4c3)cc2)c1
InChIKey: KXSDSOQYEVZBFB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.47, ALogP 5.33, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)c3ccc4cc(C#N)ccc4c3)cc2)c1
InChIKey: QNNVWUUBCXAQPU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.43, ALogP 5.64, HBA 3, HBD 1, PSA 62.12, QED 0.5
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(C#N)ccc4c3)cc2)c1
InChIKey: NSDPILTUECBDQJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.44, ALogP 5.42, HBA 4, HBD 1, PSA 79.19, QED 0.46
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(OC)ccc4c3)cc2)c1
InChIKey: KITOSZHJNFIMCN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.46, ALogP 5.55, HBA 4, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)c3ccc4cc(OC)ccc4c3)cc2)c1
InChIKey: COWVCEIXNYKHSA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.45, ALogP 5.78, HBA 3, HBD 1, PSA 47.56, QED 0.48
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(-c4cccc([N+](=O)[O-])c4)cc3)ccc2c1
InChIKey: CZQDRPRIGCLSIN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 398.42, ALogP 5.68, HBA 4, HBD 1, PSA 81.47, QED 0.35
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3)ccc2c1
InChIKey: GIIWJCLTQAZNFZ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 421.42, ALogP 6.79, HBA 2, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)c3ccc4cc(OC)ccc4c3)cc2)cc1
InChIKey: FUCCJIHKKRICHU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 383.45, ALogP 5.78, HBA 3, HBD 1, PSA 47.56, QED 0.48
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(-c4ccc(OC)c(OC)c4)cc3)ccc2c1
InChIKey: JAADJKKQUWVIQN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 413.47, ALogP 5.78, HBA 4, HBD 1, PSA 56.79, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)c3ccc4cc(OC)ccc4c3)cc2OC)cc1
InChIKey: PLIKRHQPNMYJTE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 413.47, ALogP 5.78, HBA 4, HBD 1, PSA 56.79, QED 0.43
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(Cl)ccc4c3)cc2)c1
InChIKey: PTOLMFJGSKPZOQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 415.88, ALogP 6.2, HBA 3, HBD 1, PSA 55.4, QED 0.4
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(Br)ccc4c3)cc2)c1
InChIKey: JFABIZXSOLSTQY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 460.33, ALogP 6.31, HBA 3, HBD 1, PSA 55.4, QED 0.36
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(N)ccc4c3)cc2)c1
InChIKey: WDQHKXRAYWHHQX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 396.45, ALogP 5.13, HBA 4, HBD 2, PSA 81.42, QED 0.37
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)c1
InChIKey: NSVLQIRCGBGCKX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.49, ALogP 5.09, HBA 4, HBD 1, PSA 72.47, QED 0.46
Compound (SMILES): COC(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)cc1
InChIKey: PGRBLRWOWOVOLO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 417.49, ALogP 5.09, HBA 4, HBD 1, PSA 72.47, QED 0.46
Compound (SMILES): COc1cccc(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)c1
InChIKey: IZTGCWUVEIKBPB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 389.48, ALogP 5.32, HBA 3, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): COc1ccc2cc(S(=O)(=O)Nc3ccc(-c4ccccc4)cc3)ccc2c1
InChIKey: IMQYTSHDDIKYCP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 389.48, ALogP 5.32, HBA 3, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF
InChIKey: HXWLAJVUJSVENX-HZMVEIRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 431.29, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@@H]2CC[C@H]1N2CC#CCF
InChIKey: FKGRGXGPHJMAIR-MLHJIOFPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from rat cloned striatal DAT receptor
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 315.39, ALogP 2.77, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: AMIHUYQKNJHXPT-DRABBMOASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)OC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: ARDZHBGLAMKFGJ-IXKJSCDLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 356.29, ALogP 4.51, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OCCc1ccc(N=[N+]=[N-])c(I)c1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: PFEYQHAJVMQAQQ-KKXYHZGYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 550.83, ALogP 6.24, HBA 4, HBD 0, PSA 78.3, QED 0.14
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OCc1ccccc1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: QFEVQBUJEXGMJH-NLEAXPPASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 404.34, ALogP 5.3, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): COCCn1c(=O)[nH]c2ncc(-c3ccc(O)cc3)nc21
InChIKey: HNDNYBMXRPPOJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 286.29, ALogP 1.14, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CC(C)Cn1c(=O)[nH]c2ncc(-c3ccc(O)cc3)nc21
InChIKey: FMIYVWZLZNGVQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 284.32, ALogP 2.15, HBA 5, HBD 2, PSA 83.8, QED 0.77
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(O)cc3)nc2n1CC1CCOCC1
InChIKey: WYZYMIDBGQLLNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 326.36, ALogP 1.92, HBA 6, HBD 2, PSA 93.03, QED 0.77
Compound (SMILES): CN1CCC(Cn2c(=O)[nH]c3ncc(-c4ccc(O)cc4)nc32)CC1
InChIKey: OHAICBOAUVKDLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.4, ALogP 1.83, HBA 6, HBD 2, PSA 87.04, QED 0.76
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(O)cc3)nc2n1C1CCCCC1
InChIKey: WZORNRLHVWJBIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 310.36, ALogP 3, HBA 5, HBD 2, PSA 83.8, QED 0.76
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(O)cc3)nc2n1C1CCOCC1
InChIKey: FZEOTRKKKZKSFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 312.33, ALogP 1.84, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): NC(=O)[C@H]1CC[C@@H](n2c(=O)[nH]c3ncc(-c4ccc(O)cc4)nc32)CC1
InChIKey: VMUOUYGEVPPHDL-TXEJJXNPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 353.38, ALogP 1.71, HBA 6, HBD 3, PSA 126.89, QED 0.66
Compound (SMILES): NC(=O)[C@H]1CC[C@H](n2c(=O)[nH]c3ncc(-c4ccc(O)cc4)nc32)CC1
InChIKey: VMUOUYGEVPPHDL-HAQNSBGRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 353.38, ALogP 1.71, HBA 6, HBD 3, PSA 126.89, QED 0.66
Compound (SMILES): O=c1[nH]c2ncc(-c3ccccc3)nc2n1CC1CCCCC1
InChIKey: DYPAWPXIWPUQON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.39, ALogP 3.37, HBA 4, HBD 1, PSA 63.57, QED 0.81
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(CO)cc3)nc2n1CC1CCCCC1
InChIKey: XERLYFQBPNSINL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 338.41, ALogP 2.86, HBA 5, HBD 2, PSA 83.8, QED 0.77
Compound (SMILES): O=C(O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1
InChIKey: LQYQBSQPJJZUBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.39, ALogP 3.07, HBA 5, HBD 2, PSA 100.87, QED 0.75
Compound (SMILES): NCc1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1
InChIKey: UMRHEAFJGPOZGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 337.43, ALogP 2.83, HBA 5, HBD 2, PSA 89.59, QED 0.77
Compound (SMILES): NC(=O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1
InChIKey: JQICHLGPNKWAQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 351.41, ALogP 2.47, HBA 5, HBD 2, PSA 106.66, QED 0.75
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1
InChIKey: UHCHHHXYTUSMOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 365.44, ALogP 2.73, HBA 5, HBD 2, PSA 92.67, QED 0.74
Compound (SMILES): CN(C)CCCc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)ccc1C(F)(F)F
InChIKey: KFJDFQDPJGBOJE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRb
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 506, ALogP 6.35, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): COc1c(CCCN(C)C)cccc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: NVWALTPNBABWSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK-1 T210D mutant after 90 mins by DELFIA Kinase Assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 468.03, ALogP 5.34, HBA 6, HBD 2, PSA 62.31, QED 0.45
Compound (SMILES): CN(C)CCCc1cncc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: AAVMTXYKUJWQBU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.99, ALogP 4.73, HBA 6, HBD 2, PSA 65.97, QED 0.54
Compound (SMILES): Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: MYVQSDVXBZNNLF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 453.02, ALogP 5.03, HBA 6, HBD 2, PSA 65.97, QED 0.51
Compound (SMILES): Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2
InChIKey: CODBZFJPKJDNDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK-1 T210D mutant in human HeLa cells assessed as inhibition of Cdc25c phosphorylation at Thr-96 after 2 hrs by immunostaining
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 486.57, ALogP 5.4, HBA 6, HBD 2, PSA 65.97, QED 0.45
Compound (SMILES): CC(O)CNC1=NS(=O)(=O)c2cc(Cl)ccc2N1
InChIKey: FSBFTGDXCTVCKF-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.74, ALogP 0.78, HBA 5, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): CC(CO)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1
InChIKey: NCZXGDLQSKSRKV-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 289.74, ALogP 0.78, HBA 5, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): COCC(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1
InChIKey: RWMHXAKDIXTWCN-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 303.77, ALogP 1.43, HBA 5, HBD 2, PSA 79.79, QED 0.88
Compound (SMILES): CC(=O)OCC(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1
InChIKey: NHENFJHIBRLHCR-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.78, ALogP 1.35, HBA 6, HBD 2, PSA 96.86, QED 0.81
Compound (SMILES): C[C@H](CO)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1
InChIKey: NCZXGDLQSKSRKV-ZCFIWIBFSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 289.74, ALogP 0.78, HBA 5, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3cncs3)no2)CC1
InChIKey: SAIBSDWSVZWXIN-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.36, ALogP 3.24, HBA 6, HBD 0, PSA 72.12, QED 0.84
Compound (SMILES): COc1ccc2nc(-c3noc(C4CCN(C(=O)CCC(F)(F)F)CC4)n3)sc2c1
InChIKey: MDFQKZXRTVTODM-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.45, ALogP 4.4, HBA 7, HBD 0, PSA 81.35, QED 0.58
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccccc3)no2)CC1
InChIKey: ROEPMLPFAFHQCH-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.34, ALogP 3.79, HBA 4, HBD 0, PSA 59.23, QED 0.84
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3cnccn3)no2)CC1
InChIKey: DDGZJJNRTBUISZ-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.32, ALogP 2.58, HBA 6, HBD 0, PSA 85.01, QED 0.84
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3ncccn3)no2)CC1
InChIKey: ZORLDIKSOBRMBW-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.32, ALogP 2.58, HBA 6, HBD 0, PSA 85.01, QED 0.84
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: HTWIJDNUOXQWNR-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.33, ALogP 3.18, HBA 5, HBD 0, PSA 72.12, QED 0.84
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3cccnc3)no2)CC1
InChIKey: XVFUJUMUKRPTOD-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 354.33, ALogP 3.18, HBA 5, HBD 0, PSA 72.12, QED 0.84
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccncc3)no2)CC1
InChIKey: ZOUIZUIOMVHIKX-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 354.33, ALogP 3.18, HBA 5, HBD 0, PSA 72.12, QED 0.84
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccccc3F)no2)CC1
InChIKey: QGLQCHLCOJTQNT-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.33, ALogP 3.92, HBA 4, HBD 0, PSA 59.23, QED 0.76
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3cccc(F)c3)no2)CC1
InChIKey: PJLGLAHITQBNSQ-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 371.33, ALogP 3.92, HBA 4, HBD 0, PSA 59.23, QED 0.76
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1
InChIKey: YTVMTFVGGYZGKB-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.33, ALogP 3.92, HBA 4, HBD 0, PSA 59.23, QED 0.76
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccccc3Cl)no2)CC1
InChIKey: HIHURPGPOJOQQJ-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.79, ALogP 4.44, HBA 4, HBD 0, PSA 59.23, QED 0.78
Compound (SMILES): FC(F)(F)CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIKey: TXTVDCLCTLZNTD-OWOJBTEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 553.63, ALogP 6.06, HBA 7, HBD 1, PSA 62.75, QED 0.39
Compound (SMILES): N#CCN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIKey: AKCFVJMKEAGVQZ-OWOJBTEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 510.64, ALogP 5.03, HBA 8, HBD 1, PSA 86.54, QED 0.38
Compound (SMILES): O=C(O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: KLZHZXNGDKJDJB-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in HEK293 cells by FAST patch clamp analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.37, ALogP 2.41, HBA 9, HBD 0, PSA 112.2, QED 0.51
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(C)cccc3F)n21
InChIKey: GSXROHBLSFIUMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant P38alpha assessed as inhibition of GST-tagged ATF2 phosphorylation after 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.49, ALogP 4.03, HBA 6, HBD 1, PSA 81.29, QED 0.48
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cnn(-c3ccccn3)c(=O)c2)cc1
InChIKey: HBDLBTSITBUDIR-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 390.49, ALogP 3.55, HBA 6, HBD 0, PSA 60.25, QED 0.58
Compound (SMILES): O=c1cc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)cn[nH]1
InChIKey: CXHNABRYDXMXFF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.41, ALogP 2.83, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): Cc1n[nH]c(=O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: SWBBNWYFIHQGLU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 histamine receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 339.44, ALogP 3.14, HBA 4, HBD 1, PSA 58.22, QED 0.93
Compound (SMILES): CC1=NNC(=O)CC1c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: ZLFKTKJXXQXGQD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 341.46, ALogP 3.06, HBA 4, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): Cc1nn(C)c(=O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: SKZKJYKQFCIOPF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.47, ALogP 3.15, HBA 5, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): Cc1nn(-c2ccccn2)c(=O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: AUHYFUJMJOAHEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 416.53, ALogP 4, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1cccc(-n2nc(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)cc2=O)n1
InChIKey: YOBFYQPQJKTEBG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.55, ALogP 4.31, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): Cc1cccnc1-n1nc(C)c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)cc1=O
InChIKey: UAQXYECCPVCICP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.55, ALogP 4.31, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): Cc1nn(-c2ccsc2)c(=O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: ULUKRIHLBPQTOL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.57, ALogP 4.67, HBA 6, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc(OC3CCN(C4CCC4)CC3)nc2)cn[nH]1
InChIKey: BUJFKYNGBTUCJY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 326.4, ALogP 2.23, HBA 5, HBD 1, PSA 71.11, QED 0.93
Compound (SMILES): O=C(Nc1ccccc1)c1cc(O)c2cccc(O)c2n1
InChIKey: WCONAUUNWGJNIE-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 280.28, ALogP 2.9, HBA 4, HBD 3, PSA 82.45, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2cccc(O)c2n1
InChIKey: GYAHBXGZADFXSP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.28, ALogP 3.19, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2cc(O)c3cccc(O)c3n2)cc1
InChIKey: BVBUWFWVYNBPMS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 310.31, ALogP 2.91, HBA 5, HBD 3, PSA 91.68, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(O)c2cccc(O)c2n1
InChIKey: NJKAVCZOYJQNDR-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 314.73, ALogP 3.55, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc(O)c2cccc(O)c2n1
InChIKey: LXXXVDVSXCVPDZ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 298.27, ALogP 3.04, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2cc(O)c3cccc(O)c3n2)cc1
InChIKey: YTAUZZJCMKGIQH-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 294.31, ALogP 3.21, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)c2cc(O)c3cccc(O)c3n2)c1
InChIKey: WPPSNVOVOIZXPP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 294.31, ALogP 3.21, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(O)c2cccc(O)c2n1
InChIKey: YBJCWALRBRHWOB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma lipoprotein-associated phospholipase A2 using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 294.31, ALogP 3.21, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
InChIKey: RXXUAHOWBRHSLY-RXFVIIJJSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 425.59, ALogP 4.9, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
InChIKey: FKBGHOIYIHEXNW-VAFBSOEGSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 426.58, ALogP 5.33, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccccc1
InChIKey: LZLZNWVEPICRAJ-DJCPXJLLSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 411.57, ALogP 4.6, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)Cc1ccccc1
InChIKey: CCTMCUNQKHFMBE-VAFBSOEGSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 425.59, ALogP 4.74, HBA 3, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): Cc1ccc(CS(=O)(=O)N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
InChIKey: SJPZQMUKIIPKCK-JMTTVTNBSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 439.62, ALogP 5.04, HBA 3, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
InChIKey: RXXUAHOWBRHSLY-VAFBSOEGSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.59, ALogP 4.9, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
InChIKey: XSRGMVHEMLNSGL-VKINHPFQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 453.65, ALogP 5.55, HBA 3, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): CCCCc1ccc(S(=O)(=O)N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
InChIKey: WEVSAKKXSFOWAE-MASCHLQQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 467.68, ALogP 5.94, HBA 3, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
InChIKey: HGDCKDUUYYYFJT-PNHLWVRCSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 481.7, ALogP 6.33, HBA 3, HBD 2, PSA 66.4, QED 0.45
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
InChIKey: BPZIDKSUZXJTOL-VKINHPFQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.65, ALogP 5.72, HBA 3, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
InChIKey: PRMOTXDSPZGYAI-VMBLQBCYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 467.68, ALogP 5.89, HBA 3, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: IRYGUSTYEUUNJW-ZNOUKXQUSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 487.67, ALogP 6.26, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: FZJQQSUTNJPBGE-ZNOUKXQUSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 503.66, ALogP 6.39, HBA 4, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: HSBNAZHPEGSABY-MASCHLQQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.63, ALogP 5.75, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccccc1Br
InChIKey: CGCLNPSWRATWNS-WOLONVGXSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 490.46, ALogP 5.36, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(Br)c1
InChIKey: PZOZZJJKMXVPQP-DJCPXJLLSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 490.46, ALogP 5.36, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccc(Br)cc1
InChIKey: ZTASWFRVGNWCHJ-DJCPXJLLSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 490.46, ALogP 5.36, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(Cl)c1
InChIKey: MNPGVUQHWWFPGC-DJCPXJLLSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 446.01, ALogP 5.25, HBA 3, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: WACHLGDEQHDDHQ-DJCPXJLLSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 446.01, ALogP 5.25, HBA 3, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: FDUYSESRBUWRRY-DJCPXJLLSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.56, ALogP 4.5, HBA 5, HBD 2, PSA 109.54, QED 0.52
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(C#N)c1
InChIKey: KPUDYTREAONEBR-VAFBSOEGSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate after 10 mins by spectrofluorimeter plate reader
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 436.58, ALogP 4.47, HBA 4, HBD 2, PSA 90.19, QED 0.74