lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: WMLLWXCYJMFXSU-LTJSBYPUSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human FXIIa
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: RPXSHXJWFUDNDF-FYGBZDAYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human FXIIa
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: AMKACOPNIVQTHQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-(2-Fluoro-4-((2'-methyl-4'-(2-(2-((7-nitrobenzo[c][1,2,5]-oxadiazol-4-yl)amino)ethoxy)ethoxy)-[1,1'-biphenyl]-3-yl)-methoxy)phenyl)propanoic acid from N-terminal NLUC-tagged FFA1 receptor (unknown origin) expressed in human Flp-In T-REX-293 cell membrane coexpressing mGluR5 incubated for 1 hr by equilibrium BRET assay
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 289.33, ALogP 3.17, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: WMLLWXCYJMFXSU-LTJSBYPUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: RPXSHXJWFUDNDF-FYGBZDAYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa
Measurement: Ki = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: AMKACOPNIVQTHQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human C-terminal eYFP-tagged FFA1 receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by BRET assay
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 289.33, ALogP 3.17, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: WMLLWXCYJMFXSU-LTJSBYPUSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of human C1r
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: RPXSHXJWFUDNDF-FYGBZDAYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of human C1r
Measurement: Ki > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: WMLLWXCYJMFXSU-LTJSBYPUSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human C1s
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: RPXSHXJWFUDNDF-FYGBZDAYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human C1s
Measurement: Ki > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: WMLLWXCYJMFXSU-LTJSBYPUSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of urinary kallikrein (unknown origin)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: RPXSHXJWFUDNDF-FYGBZDAYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of urinary kallikrein (unknown origin)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: WMLLWXCYJMFXSU-LTJSBYPUSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: RPXSHXJWFUDNDF-FYGBZDAYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: WMLLWXCYJMFXSU-LTJSBYPUSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: RPXSHXJWFUDNDF-FYGBZDAYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C using H-D-Lys(Cbz)-Pro-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: WMLLWXCYJMFXSU-LTJSBYPUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: RPXSHXJWFUDNDF-FYGBZDAYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using CH3OCO-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: WMLLWXCYJMFXSU-LTJSBYPUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 13870 nM (pChEMBL 4.860000133514404)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: RPXSHXJWFUDNDF-FYGBZDAYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 26420 nM (pChEMBL 4.579999923706055)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: WMLLWXCYJMFXSU-LTJSBYPUSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: RPXSHXJWFUDNDF-FYGBZDAYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F
InChIKey: WMLLWXCYJMFXSU-LTJSBYPUSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substrate by micro plate reader analysis
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 793.95, ALogP 1.55, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: RPXSHXJWFUDNDF-FYGBZDAYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substrate by micro plate reader analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 822, ALogP 2.33, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): COC(=O)CCSC/C=C(\C)CCn1cc(CCc2ccc(-c3ccccc3)cc2)nn1
InChIKey: LUXQNURJPSSXSC-RCCKNPSSSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT in cell free system
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.62, ALogP 5.36, HBA 6, HBD 0, PSA 57.01, QED 0.21
Compound (SMILES): COC(=O)CCSC/C=C(\C)CCn1cc(CCc2cccc(-c3ccccc3)c2)nn1
InChIKey: YAFCZBDLAVKQQW-KGENOOAVSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT in cell free system
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 449.62, ALogP 5.36, HBA 6, HBD 0, PSA 57.01, QED 0.21
Compound (SMILES): C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
InChIKey: SYVTXPULSBCSAB-CMWTXFCNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.44
Compound (SMILES): C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C(=O)O)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChIKey: WDJQHANSLSJHNN-XEPWAXDFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 490.73, ALogP 5.4, HBA 4, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccccc12
InChIKey: JRPYXFDLOHIUSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.71, ALogP 3.99, HBA 3, HBD 1, PSA 58.89, QED 0.58
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(Cl)cc12
InChIKey: PHERSJGVHFLHAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 331.16, ALogP 4.64, HBA 3, HBD 1, PSA 58.89, QED 0.55
Compound (SMILES): CC(C)N(c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
InChIKey: TXKKRFMQAMLXOL-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 421.87, ALogP 4.71, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CC(C)N(c1ccc([C@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: FWZMNCSXFIPFQX-KRWDZBQOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 456.31, ALogP 5.37, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CC(C)N(c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: FWZMNCSXFIPFQX-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 456.31, ALogP 5.37, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3Cl)[nH]c(=O)n2)ccc1O
InChIKey: NGZBUEJHWRETON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 312.76, ALogP 3.77, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: UGRPNQCFWPYERM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 375.61, ALogP 4.75, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): Cc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: WGWOASUEIXPSEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 310.74, ALogP 4.3, HBA 3, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): COc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: FVBZRBVWVRMHGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 326.74, ALogP 4, HBA 4, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(O)cc12
InChIKey: PIQQGEFPKANVCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 312.71, ALogP 3.7, HBA 4, HBD 2, PSA 79.12, QED 0.56
Compound (SMILES): N#Cc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: ZGYIJLHCURUFFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 321.72, ALogP 3.86, HBA 4, HBD 1, PSA 82.68, QED 0.58
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(-c3ccccc3)cc12
InChIKey: MBTUCZBOCGASRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3963 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.81, ALogP 5.66, HBA 3, HBD 1, PSA 58.89, QED 0.43
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(OC(F)(F)F)cc12
InChIKey: UWZJKUPJAFEETI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 380.71, ALogP 4.89, HBA 4, HBD 1, PSA 68.12, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(C(F)(F)F)cc12
InChIKey: KKYRWGKJFKLPFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 364.71, ALogP 5.01, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): Nc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: WLGJZFIPBVNGFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.73, ALogP 3.57, HBA 4, HBD 2, PSA 84.91, QED 0.53
Compound (SMILES): CNc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: FROCFHXNNYAUCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 2982 nM (pChEMBL 5.53000020980835)
Descriptors: MW 325.76, ALogP 4.03, HBA 4, HBD 2, PSA 70.92, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: UGUWHFKAOKWJIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.77, ALogP 3.95, HBA 4, HBD 2, PSA 87.99, QED 0.57
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1cc(O)ccc12
InChIKey: XXHMHUZOEHCANX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 312.71, ALogP 3.7, HBA 4, HBD 2, PSA 79.12, QED 0.56
Compound (SMILES): COc1ccc2c(c1)oc1c(=O)[nH]c(-c3ccccc3Cl)nc12
InChIKey: VXUOYQBXMFJHDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.74, ALogP 4, HBA 4, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): COc1cccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c12
InChIKey: SODRPCOKJCFNSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 1871 nM (pChEMBL 5.730000019073486)
Descriptors: MW 326.74, ALogP 4, HBA 4, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): O=c1[nH]c(-c2c(F)cccc2Cl)nc2c1oc1ccc(C3CC3)cc12
InChIKey: GLWBITRHFXSHPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.77, ALogP 5.01, HBA 3, HBD 1, PSA 58.89, QED 0.55
Compound (SMILES): COc1ccccc1-c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: HRJMJHTUAWQALR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.19, ALogP 4.11, HBA 4, HBD 1, PSA 68.12, QED 0.58
Compound (SMILES): CC(C)c1ccccc1-c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: HGIQFKFKNNUPOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 383.25, ALogP 5.22, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): O=c1[nH]c(-c2ccc(F)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: PDRYKKBDIUESOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 393.6, ALogP 4.89, HBA 3, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2cc(F)ccc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: LVKVPSJZKQLBMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.6, ALogP 4.89, HBA 3, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2c(F)cccc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: ZZXFFCMCDXONOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 393.6, ALogP 4.89, HBA 3, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2cccc(Cl)c2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: URLSXEUWUQRQEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.05, ALogP 5.41, HBA 3, HBD 1, PSA 58.89, QED 0.46
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: WZTOVDHYAYCPOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.05, ALogP 5.41, HBA 3, HBD 1, PSA 58.89, QED 0.46
Compound (SMILES): COc1cccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c1Cl
InChIKey: JBFFDNABQNAJAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.64, ALogP 4.76, HBA 4, HBD 1, PSA 68.12, QED 0.52
Compound (SMILES): NCc1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1
InChIKey: UUIYNZNVNQVZOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.65, ALogP 4.21, HBA 4, HBD 2, PSA 84.91, QED 0.52
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1
InChIKey: HGARXRXLHSFNEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 529.82, ALogP 4.97, HBA 5, HBD 2, PSA 91.23, QED 0.38
Compound (SMILES): O=c1[nH]c(-c2ccc(CNC3CCNCC3)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: UJCZXEMKGRZREN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.79, ALogP 4.59, HBA 5, HBD 3, PSA 82.95, QED 0.39
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1
InChIKey: ORPOKTQAISYRIO-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 529.82, ALogP 5.57, HBA 5, HBD 2, PSA 91.23, QED 0.35
Compound (SMILES): O=c1[nH]c(-c2ccc(NCC3CCNCC3)cc2)nc2c1oc1ccc(Br)cc12
InChIKey: DECHCVMZNFKMLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 453.34, ALogP 4.51, HBA 5, HBD 3, PSA 82.95, QED 0.42
Compound (SMILES): O=c1[nH]c(CN2CCCCC2)nc2c1oc1ccc(Br)cc12
InChIKey: XPRWPAHCXZUIPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 362.23, ALogP 3.42, HBA 4, HBD 1, PSA 62.13, QED 0.76
Compound (SMILES): O=c1[nH]c(CN2CCC2)nc2c1oc1ccc(Br)cc12
InChIKey: KZLQFLHBCDGIBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 334.17, ALogP 2.64, HBA 4, HBD 1, PSA 62.13, QED 0.78
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)CC1
InChIKey: OOINHKLROPYETD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 377.24, ALogP 2.18, HBA 5, HBD 1, PSA 65.37, QED 0.74
Compound (SMILES): CC(c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1)N1CCN(C)CC1
InChIKey: SLRQWILFIQMPFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.27, ALogP 2.74, HBA 5, HBD 1, PSA 65.37, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2Cc1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: UQQRRLPBVIAHKF-QWRGUYRKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.25, ALogP 2.32, HBA 5, HBD 1, PSA 65.37, QED 0.73
Compound (SMILES): CN1C[C@@H]2CC[C@H]1CN2Cc1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: QGIFMDZYUIQIRA-RYUDHWBXSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 403.28, ALogP 2.71, HBA 5, HBD 1, PSA 65.37, QED 0.71
Compound (SMILES): CN1CCCC(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: HNXYPVWPNANYAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 376.25, ALogP 3.32, HBA 4, HBD 1, PSA 62.13, QED 0.75
Compound (SMILES): O=c1[nH]c(CN2CC(O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: HPHKSCVZUSQYGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 350.17, ALogP 1.61, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(Cl)cc43)c(=O)[nH]2)CC1
InChIKey: QOHJZKISICESGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 332.79, ALogP 2.07, HBA 5, HBD 1, PSA 65.37, QED 0.78
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(I)cc43)c(=O)[nH]2)CC1
InChIKey: NCUSDXPQLMTWTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 424.24, ALogP 2.02, HBA 5, HBD 1, PSA 65.37, QED 0.64
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(C5CC5)cc43)c(=O)[nH]2)CC1
InChIKey: HEOZBPOPPDUPGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 338.41, ALogP 2.29, HBA 5, HBD 1, PSA 65.37, QED 0.79
Compound (SMILES): CC(=O)c1ccc2oc3c(=O)[nH]c(CN4CCN(C)CC4)nc3c2c1
InChIKey: MZXRFYLHTPTREK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 340.38, ALogP 1.62, HBA 6, HBD 1, PSA 82.44, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc[nH]2)CC1
InChIKey: LYMXWAQYQFPPMI-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 285.35, ALogP 1.99, HBA 3, HBD 1, PSA 48.57, QED 0.94
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1)c1cnc(Oc2ccccc2)nc1
InChIKey: PCIKWORRPUDTHB-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 488.55, ALogP 3.1, HBA 7, HBD 1, PSA 100.13, QED 0.59
Compound (SMILES): O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(-c2ccccc2)nc1
InChIKey: SEUZJILQMQODGU-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 363.38, ALogP 3.51, HBA 3, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(-c2nccc3ccccc23)cc1
InChIKey: JZHDIGBWZULPFR-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human recombinant HPGDS using PGH2 as substrate assessed as production of PGD2 preincubated for 10 mins prior substrate addition measured after 42 secs by TBA-based fluorescence assay
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 361.45, ALogP 2.96, HBA 4, HBD 1, PSA 54.46, QED 0.76
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(-c2ccccn2)cc1
InChIKey: RNMNRTDFICDVQJ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human recombinant HPGDS using PGH2 as substrate assessed as production of PGD2 preincubated for 10 mins prior substrate addition measured after 42 secs by TBA-based fluorescence assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 311.39, ALogP 1.81, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): Cc1cc2ccccc2c(-c2ccc(C(=O)NCCN3CCOCC3)cc2)n1
InChIKey: TUUADNJAZQZKLA-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human recombinant HPGDS using PGH2 as substrate assessed as production of PGD2 preincubated for 10 mins prior substrate addition measured after 42 secs by TBA-based fluorescence assay
Measurement: IC50 = 8.26 nM (pChEMBL 8.079999923706055)
Descriptors: MW 375.47, ALogP 3.27, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(-c2c(O)ccc3ccccc23)cc1
InChIKey: MQRMUEVIQDAAEW-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human recombinant HPGDS using PGH2 as substrate assessed as production of PGD2 preincubated for 10 mins prior substrate addition measured after 42 secs by TBA-based fluorescence assay
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 376.46, ALogP 3.27, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(-c2c(CO)ccc3ccccc23)cc1
InChIKey: QFHPEAOPPKNNMS-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human recombinant HPGDS using PGH2 as substrate assessed as production of PGD2 preincubated for 10 mins prior substrate addition measured after 42 secs by TBA-based fluorescence assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 390.48, ALogP 3.06, HBA 4, HBD 2, PSA 61.8, QED 0.68
Compound (SMILES): NCc1ccc2ccccc2c1-c1ccc(C(=O)NCCN2CCOCC2)cc1
InChIKey: LJXMOYXCVXIDDM-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human recombinant HPGDS using PGH2 as substrate assessed as production of PGD2 preincubated for 10 mins prior substrate addition measured after 42 secs by TBA-based fluorescence assay
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 389.5, ALogP 3.03, HBA 4, HBD 2, PSA 67.59, QED 0.68
Compound (SMILES): C/C(=C\CSCCC(=O)O)CCn1cc(CCOC2CCCCO2)nn1
InChIKey: QVOXNUIXSYHXAX-VIZOYTHASA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT in cell free system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.51, ALogP 2.91, HBA 7, HBD 1, PSA 86.47, QED 0.44
Compound (SMILES): CC(C)=CC/C(=C\CSC[C@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)O)CCc1ccc(-c2ccccc2)cc1
InChIKey: AHJGURHCLOZLFH-NBTOIDQYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT in cell free system
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 605.8, ALogP 8.98, HBA 4, HBD 2, PSA 75.63, QED 0.1
Compound (SMILES): C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1
InChIKey: PRTPANUTPYMUDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR preincubated for 10 mins followed by incubation for 30 mins by fluorescence polarization assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 477.91, ALogP 3.89, HBA 9, HBD 3, PSA 141.08, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@@H](NCc1ccccc1)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: DGEFXLGHKUINMX-DOHLPABLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of South African HIV1 subtype C protease expressed in Escherichia coli BL21S4 (DE3)pLysS cells using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 597.71, ALogP 2.73, HBA 8, HBD 4, PSA 144.45, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](NCc1ccccc1)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: DGEFXLGHKUINMX-CGFQGZOWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of South African HIV1 subtype C protease expressed in Escherichia coli BL21S4 (DE3)pLysS cells using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 597.71, ALogP 2.73, HBA 8, HBD 4, PSA 144.45, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@@H](N)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)C(=O)N[C@@H](C)C(=O)O
InChIKey: OIEULKNNPCSEER-WXWYLQSSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of South African HIV1 subtype C protease expressed in Escherichia coli BL21S4 (DE3)pLysS cells using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 417.46, ALogP -1.33, HBA 8, HBD 5, PSA 169.44, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](N)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)C(=O)N[C@@H](C)C(=O)O
InChIKey: OIEULKNNPCSEER-UDKXFZDTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of South African HIV1 subtype C protease expressed in Escherichia coli BL21S4 (DE3)pLysS cells using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 417.46, ALogP -1.33, HBA 8, HBD 5, PSA 169.44, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)C[C@@H](NCc1ccccc1)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)O
InChIKey: NUKFXVDIWDWORF-DOHLPABLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of South African HIV1 subtype C protease expressed in Escherichia coli BL21S4 (DE3)pLysS cells using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 597.71, ALogP 2.73, HBA 8, HBD 4, PSA 144.45, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](NCc1ccccc1)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)O
InChIKey: NUKFXVDIWDWORF-CGFQGZOWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of South African HIV1 subtype C protease expressed in Escherichia coli BL21S4 (DE3)pLysS cells using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 597.71, ALogP 2.73, HBA 8, HBD 4, PSA 144.45, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)C[C@@H](N)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)C(=O)O
InChIKey: FPMINOYRMCNUPV-WXWYLQSSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of South African HIV1 subtype C protease expressed in Escherichia coli BL21S4 (DE3)pLysS cells using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.46, ALogP -1.33, HBA 8, HBD 5, PSA 169.44, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](N)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)C(=O)O
InChIKey: FPMINOYRMCNUPV-UDKXFZDTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of South African HIV1 subtype C protease expressed in Escherichia coli BL21S4 (DE3)pLysS cells using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.46, ALogP -1.33, HBA 8, HBD 5, PSA 169.44, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](NCc1ccccc1)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)C(=O)O
InChIKey: PRZLWXOOEWYMCM-PMUYXNFGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of South African HIV1 subtype C protease expressed in Escherichia coli BL21S4 (DE3)pLysS cells using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 507.58, ALogP 0.5, HBA 8, HBD 5, PSA 155.45, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(C/C=C/c1ccccc1)C(=O)N[C@H](C(=O)NC[C@H]1OC(O)[C@H](O)[C@H]1O)C1CCCCC1
InChIKey: IEEZCRPFZGFDJL-FQJKIQPOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 709.88, ALogP 3.21, HBA 9, HBD 7, PSA 186.68, QED 0.15
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2[C@@H]1O)C(OCc1ccccc1)[C@H](O)[C@@H](O)C(OCc1ccccc1)C(=O)N[C@@H]1Cc2ccccc2[C@@H]1O
InChIKey: LIKDYHJOSAGCOL-XNMFNHSOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 652.74, ALogP 2.43, HBA 8, HBD 6, PSA 157.58, QED 0.13
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)ccc1O
InChIKey: VPCSYAVXDAUHLT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor beta after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 487.14, ALogP 5.25, HBA 4, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: MEAGUOMGJAPVGX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor beta after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 357.41, ALogP 4.34, HBA 4, HBD 3, PSA 95.86, QED 0.67
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NC(=O)CC(=O)O)c(Cl)c2Cl)ccc1O
InChIKey: JOXRETWDGCJHLX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor beta after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 432.69, ALogP 5.68, HBA 4, HBD 3, PSA 95.86, QED 0.4