lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C(C)(C)C)cc2)SCC1=O
InChIKey: VCAOYIGAUNEHEB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 319.43, ALogP 3.49, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(Cl)c(C(F)(F)F)c2)SCC1=O
InChIKey: HZQNOZHJMWVHLH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 365.76, ALogP 3.86, HBA 5, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(Br)c(C(F)(F)F)c2)SCC1=O
InChIKey: HPYPYNNQAGZUPA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 410.21, ALogP 3.97, HBA 5, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SCC1=O
InChIKey: BMXSWYGUOPGMDD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.31, ALogP 3.21, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2cc(Cl)cc(Cl)c2)SCC1=O
InChIKey: PUZRUSVUWRZIEI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 332.21, ALogP 3.5, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIKey: YHBVDSPFRLTLIU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 291.37, ALogP 2.81, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(C)c(F)c2)SCC1=O
InChIKey: GHRUYKIPEPSDOQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 295.33, ALogP 2.64, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(Br)cc2C)SCC1=O
InChIKey: YTRJXBKZFADVIR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.24, ALogP 3.26, HBA 5, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc3c(c2)CCCC3)SCC1=O
InChIKey: PQXKOABPJMOKON-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 317.41, ALogP 3.07, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2cnc3ccccc3c2)SCC1=O
InChIKey: PIVQARJCNNMLOZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 314.37, ALogP 2.74, HBA 6, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIKey: DVOJFGGTYYCCBD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.38, ALogP 3.34, HBA 5, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc3c(c2)CCC3)SCC1=O
InChIKey: AYIMABIWTVIPOD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 303.38, ALogP 2.68, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc3cc4ccccc4cc3c2)SCC1=O
InChIKey: RTSOHJYTSZZSNW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 363.44, ALogP 4.5, HBA 5, HBD 1, PSA 55.4, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc3c(c2)c2ccccc2n3CC)SCC1=O
InChIKey: GNARGLVXBHVSSY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 380.47, ALogP 4.32, HBA 6, HBD 1, PSA 60.33, QED 0.53
Compound (SMILES): Cc1ccc(NC2=CC(=O)CS2)cc1C
InChIKey: ONXMVKIYYGEYFD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 11441 nM (pChEMBL 4.940000057220459)
Descriptors: MW 219.31, ALogP 2.87, HBA 3, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Cc1ccc(NC2=C(C(=O)O)C(=O)CS2)cc1C
InChIKey: ZUPKQUDJLJSCNG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.32, ALogP 2.33, HBA 4, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): O=C(O)C1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIKey: FKKULCPACZKDHE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 1238 nM (pChEMBL 5.909999847412109)
Descriptors: MW 285.32, ALogP 2.86, HBA 4, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): COC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIKey: QXMZFQCBMZNHAI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 1486 nM (pChEMBL 5.829999923706055)
Descriptors: MW 277.35, ALogP 2.42, HBA 5, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCCOC(=O)C1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIKey: FWHNGRDLMRDIKZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay
Measurement: IC50 = 4032 nM (pChEMBL 5.389999866485596)
Descriptors: MW 305.4, ALogP 3.2, HBA 5, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CCOc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: TZTGDSJKKVVPPS-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 510.62, ALogP 3.81, HBA 7, HBD 4, PSA 143.6, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: ICZUITMFGXCICW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 534.64, ALogP 4.66, HBA 8, HBD 3, PSA 132.64, QED 0.27
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: SYQCWEBXGKFEOO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 519.62, ALogP 5.08, HBA 7, HBD 2, PSA 106.62, QED 0.3
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: ICZUITMFGXCICW-AREMUKBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 534.64, ALogP 4.66, HBA 8, HBD 3, PSA 132.64, QED 0.27
Compound (SMILES): CCOc1cc([C@H](Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: ICZUITMFGXCICW-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 534.64, ALogP 4.66, HBA 8, HBD 3, PSA 132.64, QED 0.27
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(O)c2)ccc1OC(C)C
InChIKey: NSKJHJNUMAJGCP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 550.64, ALogP 4.37, HBA 9, HBD 4, PSA 152.87, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(C(N)=O)c2)ccc1OC(C)C
InChIKey: XMYBUOHBAIWKLS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 577.66, ALogP 3.76, HBA 9, HBD 4, PSA 175.73, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(CO)c2)ccc1OC(C)C
InChIKey: HYICEUCVGOEDNX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 564.66, ALogP 4.15, HBA 9, HBD 4, PSA 152.87, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(N)c2)ccc1OC(C)C
InChIKey: XGRVTTDWPRPYFC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 549.65, ALogP 4.24, HBA 9, HBD 4, PSA 158.66, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: OJQSHFQBQLMRKM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 613.72, ALogP 3.31, HBA 10, HBD 4, PSA 192.8, QED 0.19
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: OJQSHFQBQLMRKM-AREMUKBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 613.72, ALogP 3.31, HBA 10, HBD 4, PSA 192.8, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(O)cc2)ccc1OC(C)C
InChIKey: YAUIYXQWYKBVHU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 550.64, ALogP 4.37, HBA 9, HBD 4, PSA 152.87, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(N)cc2)ccc1OC(C)C
InChIKey: SHLMUWKQBCZQDG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 549.65, ALogP 4.24, HBA 9, HBD 4, PSA 158.66, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(C)cc2)ccc1OC(C)C
InChIKey: JMQSBZFTYXIKKK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 548.67, ALogP 4.97, HBA 8, HBD 3, PSA 132.64, QED 0.25
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIKey: SYQCWEBXGKFEOO-HHHXNRCGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 519.62, ALogP 5.08, HBA 7, HBD 2, PSA 106.62, QED 0.3
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2S(N)(=O)=O)ccc1OC(C)C
InChIKey: CELJOOCMAQSNFW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 598.7, ALogP 3.73, HBA 9, HBD 3, PSA 166.78, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: QHVDUHFNSHQJRC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 598.7, ALogP 3.73, HBA 9, HBD 3, PSA 166.78, QED 0.23
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: QHVDUHFNSHQJRC-HHHXNRCGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 598.7, ALogP 3.73, HBA 9, HBD 3, PSA 166.78, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)ccc1OC(C)C
InChIKey: PYDCKOIQIUSOKE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 598.7, ALogP 3.73, HBA 9, HBD 3, PSA 166.78, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2S(C)(=O)=O)ccc1OC(C)C
InChIKey: ZDPIURLELGMDQA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 597.72, ALogP 4.48, HBA 9, HBD 2, PSA 140.76, QED 0.26
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(C)(=O)=O)c2)ccc1OC(C)C
InChIKey: OZCRTXUHVCJERL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 597.72, ALogP 4.48, HBA 9, HBD 2, PSA 140.76, QED 0.26
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccc1OC(C)C
InChIKey: QRBRQCGLKZWLJF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 597.72, ALogP 4.48, HBA 9, HBD 2, PSA 140.76, QED 0.26
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2S(=O)(=O)CC)ccc1OC(C)C
InChIKey: YRIAAWIYWKODTC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 611.74, ALogP 4.87, HBA 9, HBD 2, PSA 140.76, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(=O)(=O)NC)c2)ccc1OC(C)C
InChIKey: COTKEKIZTQTBEH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 612.73, ALogP 3.99, HBA 9, HBD 3, PSA 152.79, QED 0.22
Compound (SMILES): CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)ccc1OC(C)C
InChIKey: XUQKAUFTHKINJE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 626.76, ALogP 4.33, HBA 9, HBD 2, PSA 144, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: DCUDDCGUKZLQLN-MCOVPRHSSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at protease-activated receptor 2 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 546.71, ALogP 4.86, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): O=P(O)(O)[C@H](O)c1ccc(-c2cccc([C@@H](O)c3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: KYNFSOSPDJUFDE-UXHICEINSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Binding affinity to 6His-tagged STEP phosphatase domain (258 to 539 residues) (unknown origin) expressed in Escherichia coli BL21 Gold (DE3) after 90 secs at 30 degC by isothermal titration calorimetry assay
Measurement: Kd = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 439.23, ALogP 4.91, HBA 3, HBD 4, PSA 97.99, QED 0.42
Compound (SMILES): O=P(O)(O)[C@H](O)c1ccc(-c2cccc([C@H](O)c3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: KYNFSOSPDJUFDE-PMACEKPBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Binding affinity to 6His-tagged STEP phosphatase domain (258 to 539 residues) (unknown origin) expressed in Escherichia coli BL21 Gold (DE3) after 90 secs at 30 degC by isothermal titration calorimetry assay
Measurement: Kd = 31400 nM (pChEMBL 4.5)
Descriptors: MW 439.23, ALogP 4.91, HBA 3, HBD 4, PSA 97.99, QED 0.42
Compound (SMILES): O=P(O)(O)C(F)(F)c1cccc(-c2cccc(C3CCCCC3)c2O)c1
InChIKey: JUSLBFDSFUTQKT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.34, ALogP 5.33, HBA 2, HBD 3, PSA 77.76, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: GIXATDRQTJETRE-NOOLENRPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of trypsin-induced intracellular calcium release
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 522.69, ALogP 4.68, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1ccccc1OC
InChIKey: CVXCZFZFHKSABI-XZOYJPPVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of trypsin-induced intracellular calcium release
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 498.62, ALogP 3.6, HBA 6, HBD 3, PSA 122.56, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: CNYNOIZUSNQQJY-CJYMJSOWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Agonist activity at human PAR1 expressed in African green monkey COS7 cells assessed as stimulation of inositol triphosphate production
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 2248.78
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
InChIKey: SNMOHVSXMUDNPZ-MRCDMFIKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Partial agonist activity at PAR2 in human SW620 cells assessed as increase in intracellular calcium release
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 2773.42
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCOCCOCCNCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1csc(N)n1)[C@@H](C)CC)C(N)=O
InChIKey: VVWZRYNZDJZHRH-PZFROFPVSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human 16HBE14o- cells assessed as increase in intracellular calcium level
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1180.61
Compound (SMILES): NCCCC[C@H](NC(=O)CNC(=O)Nc1ccc2c(c1)c(CN1CCCC1)cn2Cc1c(Cl)cccc1Cl)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: ADEQJSQZZXWZPW-GSVOJQHPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Displacement of [3H]2-furoyl-LIGRL-NH2 from human PAR2 expressed in human NCTC-2544 cells by scintillation counting analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 915.97, ALogP 7.96, HBA 7, HBD 6, PSA 162.62, QED 0.04
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC(F)F)ccc3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIKey: YHYBLFYAIRQTQG-CDAQVASYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 539.58, ALogP 4.01, HBA 6, HBD 2, PSA 89.13, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)c2ccccc2OC12CCOCC2.O=C(O)C(F)(F)F
InChIKey: DNUGQDABWRSBDP-RJEJWSCMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 547.61, ALogP 3.11, HBA 7, HBD 3, PSA 126.43, QED 0.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)cnc3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIKey: HNZBABFXCINDMI-CDAQVASYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 504.59, ALogP 2.81, HBA 7, HBD 2, PSA 102.02, QED 0.53
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIKey: RSDSFJJWCNSGER-JXVZSMLKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 464.52, ALogP 2.4, HBA 7, HBD 2, PSA 105.93, QED 0.6
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIKey: DNQXYXSYYRSQTF-ZIJQNXQSSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 564.65, ALogP 3.46, HBA 8, HBD 2, PSA 121.51, QED 0.37
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIKey: KJQSWSCZXIBDAD-FECWTRRMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of His-thrombin-TEV-tagged cIAP1 BIR3 domain (260 to 352) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 588.67, ALogP 3.94, HBA 8, HBD 2, PSA 132.41, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIKey: OMFRUIQKZQDSRE-ZLLYMXMVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 401.51, ALogP 3.41, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(C)c3ccccc23)C1=O.Cl
InChIKey: XCYKPEQQDWZDGQ-JCNFZFLDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 415.54, ALogP 3.72, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.Cl
InChIKey: JEDKMSYDIKXNHS-JCNFZFLDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 415.54, ALogP 3.72, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O.Cl
InChIKey: XXRJWHMVZYDBGX-ZLLYMXMVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 431.54, ALogP 3.42, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: NLXJDNKAIFMMCM-VPRHZQQDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 510.43, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CN[C@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: NLXJDNKAIFMMCM-DHIMAAOOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 510.43, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CC[C@H](NC)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.O=C(O)C(F)(F)F
InChIKey: YIVFOJWQYGXQNY-SJEIDVEUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 524.46, ALogP 4.57, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@@H](N)[C@H](C)O)CCc2ccccc21.Cl
InChIKey: HKHFEWGARRMNNW-VENISUPHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 526.43, ALogP 3.28, HBA 5, HBD 3, PSA 104.89, QED 0.46
Compound (SMILES): CCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChIKey: XKBWUSQGKHAUEZ-DQFHVVJASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 524.46, ALogP 4.57, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.O=C(O)C(F)(F)F
InChIKey: GGXKCOCFMZACLS-QNNMEKCMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 512.4, ALogP 3.63, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCOCC2.Cl
InChIKey: POHXLIGBDVISNP-RJEJWSCMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 582.49, ALogP 4.18, HBA 6, HBD 2, PSA 89.13, QED 0.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc2OC12CCOCC2.Cl
InChIKey: HLTKYCOLVASTLI-YNPOFHRQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 487.6, ALogP 3.72, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
InChIKey: UFPFGVNKHCLJJO-SSKFGXFMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of His-thrombin-TEV-tagged cIAP1 BIR3 domain (260 to 352) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 500.64, ALogP 3.85, HBA 6, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): C[C@H](N)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: RGGHCAOKUXLARQ-CABZTGNLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 261.32, ALogP 0.21, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccccc2)C1=O.Cl
InChIKey: SOKAJTVKMHCFIC-NKGQWRHHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 351.45, ALogP 2.26, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(CCc2ccccc2)C1=O.Cl
InChIKey: XXEVCFDBLNIISY-QSVLQNJRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 365.48, ALogP 2.3, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc3ccccc3c2)C1=O.Cl
InChIKey: DAWAWWVJIUXCJI-ZLLYMXMVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 401.51, ALogP 3.41, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): COC1OC[C@@H](Cc2ccc3c(c2)OCO3)[C@@H]1Cc1ccc2c(c1)OCO2
InChIKey: UUUXPUGZNDRYSV-ZQIYAJFXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in MDCK cells using [3H]-dopamine as substrate after 10 mins by scintillation counting
Measurement: IC50 = 78600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 370.4, ALogP 3.16, HBA 6, HBD 0, PSA 55.38, QED 0.81
Compound (SMILES): CCOC(=O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: DNBRLXGCVKXLTH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 294.31, ALogP 3.64, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): COC(=O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: BDADRHKVFGYIRW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 280.28, ALogP 3.25, HBA 4, HBD 0, PSA 56.51, QED 0.68
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cc(=O)c4ccccc4o3)cc2)CC1
InChIKey: GCCLEHACQGEQIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 348.4, ALogP 2.85, HBA 4, HBD 0, PSA 53.76, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: VDQXIGZGRYCKAE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 247.25, ALogP 3.33, HBA 3, HBD 0, PSA 54, QED 0.66
Compound (SMILES): N#CCOC(=O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: VHZDBQAQWIEXCK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 305.29, ALogP 3.14, HBA 5, HBD 0, PSA 80.3, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(-c3nnn[nH]3)cc2)oc2ccccc12
InChIKey: CDSSKRNFCDQPBZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 290.28, ALogP 2.64, HBA 5, HBD 1, PSA 84.67, QED 0.61
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCSC2
InChIKey: VKSDILZMXGBZJR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full length ARTD1 using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 312.32, ALogP 3.25, HBA 3, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): C[C@@H](c1c[nH]c2ncccc12)c1nnc2ccc(-c3ccc(C#N)cc3)nn12
InChIKey: ZZPRSODDIBGQOO-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 365.4, ALogP 3.69, HBA 6, HBD 1, PSA 95.55, QED 0.53
Compound (SMILES): CC(C)Nc1ccc2nnc([C@@H](C)c3c[nH]c4ncccc34)n2n1
InChIKey: PUIUZHJXBDSQEZ-NSHDSACASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 321.39, ALogP 2.97, HBA 6, HBD 2, PSA 83.79, QED 0.6
Compound (SMILES): CCNc1ccc2nnc([C@@H](C)c3c[nH]c4ncccc34)n2n1
InChIKey: BATGVEFXCKJLAL-JTQLQIEISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 307.36, ALogP 2.58, HBA 6, HBD 2, PSA 83.79, QED 0.61
Compound (SMILES): Oc1ccc(Cc2nnc3ccc(-c4ccc(F)cc4)nn23)cc1
InChIKey: OEDWCZQOHLVVLK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 320.33, ALogP 3.23, HBA 5, HBD 1, PSA 63.31, QED 0.63
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cnn(C)c3)nn12
InChIKey: VQYHPUHKYSSEOB-ZDUSSCGKSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11 (unknown origin)
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 355.41, ALogP 3.22, HBA 7, HBD 0, PSA 73.79, QED 0.5
Compound (SMILES): Nc1ccc2nnc(Cc3ccc4ncccc4c3)n2n1
InChIKey: XTBRTNOQECRDLG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 276.3, ALogP 1.85, HBA 6, HBD 1, PSA 81.99, QED 0.6
Compound (SMILES): CN(C)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1
InChIKey: ACHIOEUQSPVGQC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 304.36, ALogP 2.33, HBA 6, HBD 0, PSA 59.21, QED 0.58
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(F)c(F)c3)nn12
InChIKey: SQYNPZYBHGTSOY-ZDUSSCGKSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10 (unknown origin)
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 387.39, ALogP 4.77, HBA 5, HBD 0, PSA 55.97, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc3nnc([C@@H](C)c4ccc5ncccc5c4)n3n2)cc1F
InChIKey: NATHIBVZOPQYLV-AWEZNQCLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.43, ALogP 4.64, HBA 6, HBD 0, PSA 65.2, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc3nnc([C@@H](C)c4ccc5ncccc5c4)n3n2)cc1C
InChIKey: UPHNKBAVAUUPDS-INIZCTEOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.47, ALogP 4.81, HBA 6, HBD 0, PSA 65.2, QED 0.44
Compound (SMILES): Cc1cccc(-c2ccc3nnc([C@@H](C)c4ccc5ncccc5c4)n3n2)c1
InChIKey: HVLIYQXRRXBLOC-INIZCTEOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.44, ALogP 4.8, HBA 5, HBD 0, PSA 55.97, QED 0.46
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cccc(C#N)c3)nn12
InChIKey: QRWHTFXNHZLJAL-HNNXBMFYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10 (unknown origin)
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 376.42, ALogP 4.36, HBA 6, HBD 0, PSA 79.76, QED 0.47
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(C#N)cc3)nn12
InChIKey: RPZJELRWJSCLHY-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.42, ALogP 4.36, HBA 6, HBD 0, PSA 79.76, QED 0.47
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccccc3C#N)nn12
InChIKey: CGRCKKLZJBNJQO-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.42, ALogP 4.36, HBA 6, HBD 0, PSA 79.76, QED 0.47
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc4c(c3)OCCO4)nn12
InChIKey: FSMJOBXAIHKUIL-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.45, ALogP 4.26, HBA 7, HBD 0, PSA 74.43, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3nnc([C@@H](C)c4ccc5ncccc5c4)n3n2)cc1
InChIKey: OTYPIGVXUNSUDI-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.47, ALogP 3.85, HBA 6, HBD 1, PSA 85.07, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2ccc3nnc([C@@H](C)c4ccc5ncccc5c4)n3n2)cc1
InChIKey: VQXGDYJSTNBGQB-INIZCTEOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 443.53, ALogP 4.28, HBA 7, HBD 0, PSA 90.11, QED 0.4
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(S(C)(=O)=O)cc3)nn12
InChIKey: KFJDSSNUERWGKI-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 429.51, ALogP 3.89, HBA 7, HBD 0, PSA 90.11, QED 0.43
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(N(C)C)nc3)nn12
InChIKey: BDCJPDAAOSEZDQ-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.47, ALogP 3.95, HBA 7, HBD 0, PSA 72.1, QED 0.46
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: VKIVUAVVIMZCSX-LBPRGKRZSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 2.78, HBA 8, HBD 0, PSA 87.2, QED 0.49
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: NETRMZMGTHLSBM-ZDUSSCGKSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.42, ALogP 2.23, HBA 9, HBD 1, PSA 107.43, QED 0.49
Compound (SMILES): CC(C)Nc1ccc2nnc([C@@H](C)c3ccc4ncccc4c3)n2n1
InChIKey: LLYNUJHWODYAPQ-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 332.41, ALogP 3.64, HBA 6, HBD 1, PSA 68, QED 0.62
Compound (SMILES): Cn1cc(-c2ccc3nnc(Cc4c[nH]c5ncccc45)n3n2)cn1
InChIKey: SWKDQTACIUMMCD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 330.36, ALogP 1.99, HBA 7, HBD 1, PSA 89.58, QED 0.55
Compound (SMILES): C[C@@H](c1c[nH]c2ncccc12)c1nnc2ccc(-c3cnn(C)c3)nn12
InChIKey: NDEVWCAZDRRLOZ-NSHDSACASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met autophosphorylation in human A549 cells after 1 hr by ELISA
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 344.38, ALogP 2.55, HBA 7, HBD 1, PSA 89.58, QED 0.54
Compound (SMILES): Fc1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIKey: QRFFCWZXJYGMRK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His-6-tagged human recombinant c-Met (974 to 1390) using Ac-ARDMYDKEYYSVHNK as substrate by spectrophotometric assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 373.37, ALogP 4.21, HBA 5, HBD 0, PSA 55.97, QED 0.48