lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)CC1(c2ccccc2)CCN(C2(c3ccc(-c4ccn(C)c(=O)c4)cc3)CC2)C(=O)O1
InChIKey: VXHDBTMNWMBGQO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Scintillation Proximity Assay: The inhibition of a microsomal preparation of 11beta -HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format. Assay Drug Dev Technol 3 (2005) 377-384). All reactions were carried out at rt in 96 well clear flexible PET Microbeta plates (PerkinElmer). The assay begins by dispensing 49 ul of substrate solution (50 mM HEPES, pH 7.4, 100 mM KCl, 5 mM NaCl, 2 mM MgCl2, 2 mM NADPH and 160 nM [3H]cortisone (1 Ci/mmol)) and mixing in 1 uL of the test compounds in DMSO previously diluted in half-log increments (8 points) starting at 0.1 mM. After a 10 minute pre-incubation, 50 uL of enzyme solution containing microsomes isolated from CHO cells overexpressing human 11beta -HSD1 (10-20 ug/ml of total protein) was added.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 454.57, ALogP 5.75, HBA 4, HBD 0, PSA 51.54, QED 0.45
Compound (SMILES): Cn1ccc(-c2ccc(C(C)(C)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc1=O
InChIKey: YRTTYWNJWAGBKQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Scintillation Proximity Assay: The inhibition of a microsomal preparation of 11beta -HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format. Assay Drug Dev Technol 3 (2005) 377-384). All reactions were carried out at rt in 96 well clear flexible PET Microbeta plates (PerkinElmer). The assay begins by dispensing 49 ul of substrate solution (50 mM HEPES, pH 7.4, 100 mM KCl, 5 mM NaCl, 2 mM MgCl2, 2 mM NADPH and 160 nM [3H]cortisone (1 Ci/mmol)) and mixing in 1 uL of the test compounds in DMSO previously diluted in half-log increments (8 points) starting at 0.1 mM. After a 10 minute pre-incubation, 50 uL of enzyme solution containing microsomes isolated from CHO cells overexpressing human 11beta -HSD1 (10-20 ug/ml of total protein) was added.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 474.6, ALogP 5.19, HBA 5, HBD 1, PSA 71.77, QED 0.53
Compound (SMILES): CC(C)(O)CC1(c2ccccc2)CCN(C(C)(C)c2ccc(-c3ccn(C4CC4)c(=O)c3)cc2)C(=O)O1
InChIKey: IHFKVAIBKDVABV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Scintillation Proximity Assay: The inhibition of a microsomal preparation of 11beta -HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format. Assay Drug Dev Technol 3 (2005) 377-384). All reactions were carried out at rt in 96 well clear flexible PET Microbeta plates (PerkinElmer). The assay begins by dispensing 49 ul of substrate solution (50 mM HEPES, pH 7.4, 100 mM KCl, 5 mM NaCl, 2 mM MgCl2, 2 mM NADPH and 160 nM [3H]cortisone (1 Ci/mmol)) and mixing in 1 uL of the test compounds in DMSO previously diluted in half-log increments (8 points) starting at 0.1 mM. After a 10 minute pre-incubation, 50 uL of enzyme solution containing microsomes isolated from CHO cells overexpressing human 11beta -HSD1 (10-20 ug/ml of total protein) was added.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 500.64, ALogP 5.98, HBA 5, HBD 1, PSA 71.77, QED 0.43
Compound (SMILES): C#Cc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)n2)cc(C(=O)NCCOCCOCCOC)c1
InChIKey: FWXVGKSWZJEPQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Enzyme Inhibition Assay: The inhibitory activities of the compound of the invention against c-Src and Syk enzymes (Invitrogen) are evaluated in a similar fashion to that described hereinabove. The relevant enzyme (3000 ng/mL or 2000 ng/mL respectively, 2.5 μL) is incubated with the test compound (either 1 μg/mL, 0.1 μg/mL, 0.01 μg/mL, or 0.001 μg/mL, 2.5 μL each) for 2 hr at RT. The FRET peptides (8 μM, 2.5 μL) and appropriate ATP solutions (2.5 μL, 800 μM for c-Src, and 60 μM ATP for Syk) are then added to the enzymes/compound mixtures and the mixture incubated for 1 hr. Development reagent (protease, 5 μL) is added for 1 hr prior to detection in a fluorescence microplate reader (Varioskan® Flash, ThermoFisher Scientific).
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 839.97, ALogP 6.88, HBA 12, HBD 5, PSA 200.36, QED 0.04
Compound (SMILES): CCC[C@@H](Nc1nc2ccccc2cc1C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: KQBQZWBDDOVGRD-HXUWFJFHSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 405.5, ALogP 4.7, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): CCC[C@H](Nc1nc2ccccc2cc1C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: KQBQZWBDDOVGRD-FQEVSTJZSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.5, ALogP 4.7, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): CC(C)CC(Nc1cnc2ccccc2c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: CUAFDXZIZFDULP-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 405.5, ALogP 4.64, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): CC(C)CC(Nc1ncc2ccc(F)cc2n1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: BDUHTGNWMJUCPE-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 7355 nM (pChEMBL 5.130000114440918)
Descriptors: MW 424.48, ALogP 4.17, HBA 5, HBD 3, PSA 104.21, QED 0.48
Compound (SMILES): CC(C)CC(Nc1ccc2ccccc2n1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: CXWPZMBWNDCHAD-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 405.5, ALogP 4.64, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): COc1cccc2ccc(NC(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)nc12
InChIKey: YMVQRLFLPKUYRW-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 1855 nM (pChEMBL 5.730000019073486)
Descriptors: MW 435.52, ALogP 4.65, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): Cc1nc2ccccc2nc1NC(CC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: UUBRGIQNDRIPIE-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 420.51, ALogP 4.34, HBA 5, HBD 3, PSA 104.21, QED 0.48
Compound (SMILES): CC(C)CC(Nc1cc2ccccc2cn1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: ADHGPQCYNVTUDC-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 405.5, ALogP 4.64, HBA 4, HBD 3, PSA 91.32, QED 0.48
Compound (SMILES): Cc1cc(NC(CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)nc2ccccc12
InChIKey: AIBSNCWVPJSECP-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.53, ALogP 4.95, HBA 4, HBD 3, PSA 91.32, QED 0.46
Compound (SMILES): Cc1cc2ccccc2nc1NC(CC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: BVJDGKQCWAYVEZ-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 419.53, ALogP 4.95, HBA 4, HBD 3, PSA 91.32, QED 0.46
Compound (SMILES): Cc1cc(NC(CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)nc2cc(F)ccc12
InChIKey: CRLZCLWOSROTSB-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 437.52, ALogP 5.09, HBA 4, HBD 3, PSA 91.32, QED 0.43
Compound (SMILES): CC(C)CC(Nc1ccc2cccc(Cl)c2n1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: SWDZSVFJQJRJFA-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.94, ALogP 5.29, HBA 4, HBD 3, PSA 91.32, QED 0.42
Compound (SMILES): CC(C)CC(Nc1ccc2ccc(C(F)(F)F)cc2n1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: UVDZJWKHYXRRRH-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 473.5, ALogP 5.66, HBA 4, HBD 3, PSA 91.32, QED 0.37
Compound (SMILES): CC(C)CC(Nc1ccc2cc(C(F)(F)F)ccc2n1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: SPIQGMFFSBEHRX-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 473.5, ALogP 5.66, HBA 4, HBD 3, PSA 91.32, QED 0.37
Compound (SMILES): Cc1nc2ccccc2cc1NC(CC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: SWTCLLOSAQBFPT-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 419.53, ALogP 4.95, HBA 4, HBD 3, PSA 91.32, QED 0.46
Compound (SMILES): Cc1c(NC(CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)cnc2ccccc12
InChIKey: YGDQWJIICAKBBS-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.53, ALogP 4.95, HBA 4, HBD 3, PSA 91.32, QED 0.46
Compound (SMILES): Cc1cc2ccc(F)cc2nc1NC(c1ccc(C(=O)NCCC(=O)O)cc1)C1CC(C)(C)C1
InChIKey: JUHFUDUJOVACHK-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 463.55, ALogP 5.48, HBA 4, HBD 3, PSA 91.32, QED 0.41
Compound (SMILES): CC1(C)CC(C(Nc2cnc3cc(F)ccc3c2)c2ccc(C(=O)NCCC(=O)O)cc2)C1
InChIKey: XNQBFWUAQAQNDH-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.53, ALogP 5.17, HBA 4, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): CC1(C)CC(C(Nc2cnc3ccc(F)cc3c2)c2ccc(C(=O)NCCC(=O)O)cc2)C1
InChIKey: MNPUWRWCAJUYKB-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.53, ALogP 5.17, HBA 4, HBD 3, PSA 91.32, QED 0.44
Compound (SMILES): Cc1ccc2ncc(NC(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc2c1
InChIKey: QRKSJRJLTHRHMS-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.53, ALogP 4.95, HBA 4, HBD 3, PSA 91.32, QED 0.46
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(C(CC(F)(F)F)Nc2cnc3ccccc3c2)cc1
InChIKey: PFCUKTWRSRXTPS-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 431.41, ALogP 4.54, HBA 4, HBD 3, PSA 91.32, QED 0.49
Compound (SMILES): C=CCO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1Cc1cc(C)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIKey: IOYHHPWZYBGMRM-RBBKRZOGSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In Vitro Enzyme Assay: The three NOS isoforms, rat nNOS, murine iNOS and bovine eNOS were recombinant enzymes overexpressed in E. coli and purified as reported in the literature. (See, e.g., example 51 of the aforementioned incorporated '790 patent and the references cited therein.) The hemoglobin capture was used to measure nitric oxide production. (See, Hevel, J. M. and Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258.) Briefly, the assay was run at 37 C. in 100 mM HEPES buffer (10% glycerol; pH 7.4) in the presence of 10 uM L-arginine. The following NOS cofactors were also included in the assay: 100 uM NADPH, 10 uM tetrahydrobiopterin, 1 mM CaCl2, 11.6 ug/mL calmodulin and 3.0 uM oxyhemoglobin. For iNOS, calmodulin and CaCl2 were omitted. The assay was run in a high throughput manner, using the Synergry 4 by BioTek, at the Northwestern University HighThroughput Analysis Facility.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 547.69, ALogP 6.05, HBA 8, HBD 0, PSA 107.5, QED 0.31
Compound (SMILES): Cc1cc(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2OCC=O)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIKey: ZYQLLSBWLARRCO-PZJWPPBQSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In Vitro Enzyme Assay: The three NOS isoforms, rat nNOS, murine iNOS and bovine eNOS were recombinant enzymes overexpressed in E. coli and purified as reported in the literature. (See, e.g., example 51 of the aforementioned incorporated '790 patent and the references cited therein.) The hemoglobin capture was used to measure nitric oxide production. (See, Hevel, J. M. and Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258.) Briefly, the assay was run at 37 C. in 100 mM HEPES buffer (10% glycerol; pH 7.4) in the presence of 10 uM L-arginine. The following NOS cofactors were also included in the assay: 100 uM NADPH, 10 uM tetrahydrobiopterin, 1 mM CaCl2, 11.6 ug/mL calmodulin and 3.0 uM oxyhemoglobin. For iNOS, calmodulin and CaCl2 were omitted. The assay was run in a high throughput manner, using the Synergry 4 by BioTek, at the Northwestern University HighThroughput Analysis Facility.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 549.67, ALogP 5.06, HBA 9, HBD 0, PSA 124.57, QED 0.35
Compound (SMILES): CNc1cc(N)nc(NC)c1
InChIKey: NRDZGEYPUXJDMD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: In Vitro Enzyme Assay: The three NOS isoforms, rat nNOS, murine iNOS and bovine eNOS were recombinant enzymes overexpressed in E. coli and purified as reported in the literature. (See, e.g., example 51 of the aforementioned incorporated '790 patent and the references cited therein.) The hemoglobin capture was used to measure nitric oxide production. (See, Hevel, J. M. and Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258.) Briefly, the assay was run at 37 C. in 100 mM HEPES buffer (10% glycerol; pH 7.4) in the presence of 10 uM L-arginine. The following NOS cofactors were also included in the assay: 100 uM NADPH, 10 uM tetrahydrobiopterin, 1 mM CaCl2, 11.6 ug/mL calmodulin and 3.0 uM oxyhemoglobin. For iNOS, calmodulin and CaCl2 were omitted. The assay was run in a high throughput manner, using the Synergry 4 by BioTek, at the Northwestern University HighThroughput Analysis Facility.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 152.2, ALogP 0.75, HBA 4, HBD 3, PSA 62.97, QED 0.58
Compound (SMILES): COc1ccc(C)n2nc(CCc3c[nH]c(-c4ccccc4)n3)nc12
InChIKey: PZXRSPLRNPVZSM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 333.4, ALogP 3.22, HBA 5, HBD 1, PSA 68.1, QED 0.61
Compound (SMILES): COc1ccc(C)n2nc(CCc3cn(C)c(-c4ccccc4)n3)nc12
InChIKey: AKVBEFZMESHOTG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.42, ALogP 3.23, HBA 6, HBD 0, PSA 57.24, QED 0.56
Compound (SMILES): CCc1ccc(C)n2nc(CCc3cn(C)c(-c4ccccc4)n3)nc12
InChIKey: QLKLZWAIXKNMDN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 345.45, ALogP 3.79, HBA 5, HBD 0, PSA 48.01, QED 0.55
Compound (SMILES): Cc1ncc(C)n2nc(CCc3c[nH]c(-c4ccccc4)n3)nc12
InChIKey: ZOBDXJAKAMZBJV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 318.38, ALogP 2.92, HBA 5, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): Cc1ncc(C)n2nc(CCc3cn(C)c(-c4ccccc4)n3)nc12
InChIKey: TYMAPVBUEIBNMJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 332.41, ALogP 2.93, HBA 6, HBD 0, PSA 60.9, QED 0.58
Compound (SMILES): COc1ccc(C)n2nc(CCc3cn(C)c(-c4cccs4)n3)nc12
InChIKey: OMKZTEXOKNMEBX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.45, ALogP 3.29, HBA 7, HBD 0, PSA 57.24, QED 0.55
Compound (SMILES): Cc1ncc(C)n2nc(CCc3cn(C)c(-c4nccs4)n3)nc12
InChIKey: JLPOJHQJBQSWON-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter.
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 339.43, ALogP 2.38, HBA 8, HBD 0, PSA 73.79, QED 0.57
Compound (SMILES): Cc1ncc(C)n2nc(CCc3c[nH]c(-c4cncs4)n3)nc12
InChIKey: ZSKBVNUGGHGCRV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 325.4, ALogP 2.37, HBA 7, HBD 1, PSA 84.65, QED 0.62
Compound (SMILES): Cc1ccc(C)n2nc(CCc3c[nH]c(-c4cncs4)n3)nc12
InChIKey: CUBRSBGEOPGHMR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 324.41, ALogP 2.98, HBA 6, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): Cc1ncc(C)n2nc(CCc3cn(C)c(-c4cncs4)n3)nc12
InChIKey: MTCIEYVRKIHOCK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 339.43, ALogP 2.38, HBA 8, HBD 0, PSA 73.79, QED 0.57
Compound (SMILES): Cc1ncc(C)n2nc(CCc3cn(C)c(-c4ccco4)n3)nc12
InChIKey: UJNHVMSIBMEZGV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 322.37, ALogP 2.52, HBA 7, HBD 0, PSA 74.04, QED 0.58
Compound (SMILES): Cc1ncc(C)n2nc(CCc3c[nH]c(-c4cscn4)n3)nc12
InChIKey: CBPKHXUCPVUYKR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 225 pCi of 3H-labelled cyclic nucleotide substrate, tritium labeled cAMP to a final concentration of 5 nM and varying amounts of inhibitors. Reactions are initiated by addition of the cyclic nucleotide substrate, and reactions are allowed to proceed for one hr at room temperature before being terminated through mixing with 15 uL 8 mg/mL yttrium silicate SPA beads (Amersham). The beads are allowed to settle for one hr in the dark before the plates are counted in a Wallac 1450 Microbeta counter.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 325.4, ALogP 2.37, HBA 7, HBD 1, PSA 84.65, QED 0.62