lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2N2Cc3ccccc3C2)C1
InChIKey: BCAMKFFSJBRIGJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 396.45, ALogP 3.11, HBA 5, HBD 1, PSA 78.01, QED 0.58
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2N2CCC(c3ccccc3)C2)C1
InChIKey: YMMSBQRMKGESMZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 424.51, ALogP 3.59, HBA 5, HBD 1, PSA 78.01, QED 0.54
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2N2CCCC2c2ccccc2)C1
InChIKey: DLDDLRPZHCIYSM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 424.51, ALogP 3.93, HBA 5, HBD 1, PSA 78.01, QED 0.54
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2NC2CCCC2)C1
InChIKey: FKBSKNFJOVZOQC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 362.44, ALogP 2.95, HBA 5, HBD 2, PSA 86.8, QED 0.75
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2NC2CCCCC2)C1
InChIKey: DLAYFSLMEBYWKR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 376.46, ALogP 3.34, HBA 5, HBD 2, PSA 86.8, QED 0.73
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2NCc2ccccc2)C1
InChIKey: YAOJBRQESLIPEV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 384.44, ALogP 3.2, HBA 5, HBD 2, PSA 86.8, QED 0.55
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2NCCO)C1
InChIKey: MDGZBGXEEWHAPA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 338.37, ALogP 1, HBA 6, HBD 3, PSA 107.03, QED 0.64
Compound (SMILES): COCCNc1nccnc1C1CN(C(=O)c2nc3ccccc3[nH]2)C1
InChIKey: WUVNDPHOHHZSGC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 352.4, ALogP 1.65, HBA 6, HBD 2, PSA 96.03, QED 0.66
Compound (SMILES): NC(=O)C1CCN(c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)CC1
InChIKey: QWOIJNIWMLBKOU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 405.46, ALogP 1.29, HBA 6, HBD 2, PSA 121.1, QED 0.67
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2N2CCCC(CO)C2)C1
InChIKey: GBHAOTIRXMFBED-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 392.46, ALogP 1.8, HBA 6, HBD 2, PSA 98.24, QED 0.7
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2N2CCCC(O)C2)C1
InChIKey: DRTCCKGPGLUQMX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 378.44, ALogP 1.55, HBA 6, HBD 2, PSA 98.24, QED 0.72
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2N2CCCCCC2)C1
InChIKey: NRSVJYXEFGVYHD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 376.46, ALogP 2.97, HBA 5, HBD 1, PSA 78.01, QED 0.76
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2N2CCC2)C1
InChIKey: XMPPNTRWHMHSAN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 88.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 334.38, ALogP 1.8, HBA 5, HBD 1, PSA 78.01, QED 0.79
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2N2CCC[C@@H]2CO)C1
InChIKey: CMPSMIWNRNTFNH-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 378.44, ALogP 1.55, HBA 6, HBD 2, PSA 98.24, QED 0.71
Compound (SMILES): CC(C)Nc1nccnc1C1CN(C(=O)c2nc3ccccc3[nH]2)C1
InChIKey: VTZUELYDYZJIEQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 336.4, ALogP 2.41, HBA 5, HBD 2, PSA 86.8, QED 0.76
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2N2CCC[C@H]2CO)C1
InChIKey: CMPSMIWNRNTFNH-AWEZNQCLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL of serial diluted compounds were incubated with 5 uL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 378.44, ALogP 1.55, HBA 6, HBD 2, PSA 98.24, QED 0.71
Compound (SMILES): C[C@@]1(CF)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(Cl)cc2O1
InChIKey: NGPPRSDYVROXLZ-QRWLVFNGSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 419.84, ALogP 4.04, HBA 4, HBD 3, PSA 88.69, QED 0.7
Compound (SMILES): C[C@@]1(C(F)F)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccccc2O1
InChIKey: JPUKWXBMXKNSTR-VLIAUNLRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.39, ALogP 3.69, HBA 4, HBD 3, PSA 88.69, QED 0.73
Compound (SMILES): C[C@]1(C(F)F)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccccc2O1
InChIKey: JPUKWXBMXKNSTR-JLTOFOAXSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 403.39, ALogP 3.69, HBA 4, HBD 3, PSA 88.69, QED 0.73
Compound (SMILES): O=C1COc2ccc(NC(=O)NCC3CCc4ccc(C(F)(F)F)cc4O3)cc2N1
InChIKey: LCJDCXRHRYGMIM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 421.38, ALogP 3.55, HBA 4, HBD 3, PSA 88.69, QED 0.71
Compound (SMILES): O=C1COc2ccc(NC(=O)NCC3COc4ccc(F)cc4C3)cc2N1
InChIKey: QSJNONJRQGPINU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.37, ALogP 2.53, HBA 4, HBD 3, PSA 88.69, QED 0.77
Compound (SMILES): C[C@H]1Oc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cccc2NC1=O
InChIKey: QUIXEVQCRWMFKR-BDJLRTHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.86, ALogP 4.38, HBA 4, HBD 3, PSA 88.69, QED 0.64
Compound (SMILES): CN1C(=O)NCc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4c(F)cccc43)cccc21
InChIKey: DKJPPHGSERNVPJ-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 398.44, ALogP 3.91, HBA 3, HBD 3, PSA 82.7, QED 0.72
Compound (SMILES): CN1C(=O)NCc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(OC(F)(F)F)ccc43)cccc21
InChIKey: NSISNIDGARYMIS-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 464.44, ALogP 4.67, HBA 4, HBD 3, PSA 91.93, QED 0.62
Compound (SMILES): CN1C(=O)NCc2c(NC(=O)N[C@@H]3CCOc4c(OC(F)(F)F)cccc43)cccc21
InChIKey: XNOPNAUTTBOEMK-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 436.39, ALogP 3.89, HBA 4, HBD 3, PSA 91.93, QED 0.68
Compound (SMILES): CCC1(CC)C[C@@H](NC(=O)Nc2cccc3c2CNC(=O)N3C)c2cccc(F)c2O1
InChIKey: IPTGUXYHSYTSBG-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.49, ALogP 4.69, HBA 3, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): CCC1(CC)C[C@@H](NC(=O)Nc2cccc3c2CNC(=O)N3C)c2ccccc2O1
InChIKey: RBLKZHUVUSUUFY-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.5, ALogP 4.55, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): CN1C(=O)NCc2c(NC(=O)N[C@@H]3CCc4cc(C(C)(C)C)ccc43)cccc21
InChIKey: QCLKGTAQHOZBOH-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 392.5, ALogP 4.45, HBA 2, HBD 3, PSA 73.47, QED 0.71
Compound (SMILES): CN1C(=O)NCc2c(NC(=O)N[C@@H]3CCOc4c3cccc4C(C)(C)C)cccc21
InChIKey: IUZYDCRYBYLHPM-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 408.5, ALogP 4.29, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): CCC1(CC)C[C@@H](NC(=O)Nc2cccc3c2CNC(=O)N3C)c2ccc(F)cc2O1
InChIKey: FGFPKDLVYKEYDM-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 426.49, ALogP 4.69, HBA 3, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): CCC1(CC)C[C@@H](NC(=O)Nc2cccc3c2CNC(=O)N3C)c2ccc(C(F)(F)F)cc2O1
InChIKey: LTLGPDJXHJJKON-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 476.5, ALogP 5.57, HBA 3, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): CCC1(CC)C[C@@H](NC(=O)Nc2cccc3c2CNC(=O)N3C)c2ccc(Cl)cc2O1
InChIKey: RVPBXQKQGZPXTE-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.95, ALogP 5.2, HBA 3, HBD 3, PSA 82.7, QED 0.61
Compound (SMILES): CN1C(=O)NCc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(C(F)(F)F)ccc43)cccc21
InChIKey: RWNHMGLGKYPIAE-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 484.43, ALogP 4.69, HBA 3, HBD 3, PSA 82.7, QED 0.55
Compound (SMILES): CCC1(CC)C[C@@H](NC(=O)Nc2cccc3c2CNC(=O)N3C)c2ccc(Cl)c(Cl)c2O1
InChIKey: QRMRHKBDSRVHDU-QGZVFWFLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 477.39, ALogP 5.86, HBA 3, HBD 3, PSA 82.7, QED 0.52
Compound (SMILES): CN1C(=O)NCc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(Cl)cccc43)cccc21
InChIKey: GVBOFXLKZFMXEP-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 450.87, ALogP 4.32, HBA 3, HBD 3, PSA 82.7, QED 0.65
Compound (SMILES): CN1C(=O)NCc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(OC(F)(F)F)ccc43)cccc21
InChIKey: YEEFANPDTSDMJW-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.42, ALogP 4.57, HBA 4, HBD 3, PSA 91.93, QED 0.53