lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CNC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1)c1ccccc1
InChIKey: LZNDLLYIPFHYBW-LJQANCHMSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 143.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 424.5, ALogP 5.55, HBA 5, HBD 2, PSA 76.14, QED 0.39
Compound (SMILES): COC[C@H](C)NC(=O)c1nccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: QPUMYEPHCVMCRU-AWEZNQCLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 768.85 nM (pChEMBL 6.110000133514404)
Descriptors: MW 379.42, ALogP 3.17, HBA 7, HBD 2, PSA 98.26, QED 0.62
Compound (SMILES): O=C(NCCc1ccccc1)c1nccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: HEBUVYBAFGLYJA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 57.44 nM (pChEMBL 7.239999771118164)
Descriptors: MW 411.47, ALogP 4.38, HBA 6, HBD 2, PSA 89.03, QED 0.45
Compound (SMILES): O=C(NCCc1ccc(C(F)(F)F)cc1)c1nccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: JBGWSKOEXJSSQB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 479.46, ALogP 5.4, HBA 6, HBD 2, PSA 89.03, QED 0.35
Compound (SMILES): CC(C)C(CNC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1)c1ccccn1
InChIKey: ZUZPLAOHBVZQPX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 453.55, ALogP 5.58, HBA 6, HBD 2, PSA 89.03, QED 0.34
Compound (SMILES): CC(C)C(CNC(=O)c1nccnc1Oc1ccc(Nc2ccccn2)cc1)c1ccccn1
InChIKey: BQLDLNVJEDGRNH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 454.53, ALogP 4.97, HBA 7, HBD 2, PSA 101.92, QED 0.37
Compound (SMILES): O=C(NCCc1ccccn1)c1nccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: ACVWWPWPRZYRKQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 412.45, ALogP 3.78, HBA 7, HBD 2, PSA 101.92, QED 0.45
Compound (SMILES): CC(C)(CNC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1)c1ccccn1
InChIKey: FVGLJCHXWUEQNV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 439.52, ALogP 5.12, HBA 6, HBD 2, PSA 89.03, QED 0.4
Compound (SMILES): CC(C)(CNC(=O)c1nccnc1Oc1ccc(Nc2ccccn2)cc1)c1ccccn1
InChIKey: WJZSMAYYFFAZQZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 440.51, ALogP 4.51, HBA 7, HBD 2, PSA 101.92, QED 0.42
Compound (SMILES): O=C(NCCO)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: NWJQLGLLDBVYRV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 350.38, ALogP 2.73, HBA 6, HBD 3, PSA 96.37, QED 0.61
Compound (SMILES): O=C(NCCO)c1nccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: QATOLQPRBYHATE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 1162 nM (pChEMBL 5.929999828338623)
Descriptors: MW 351.37, ALogP 2.13, HBA 7, HBD 3, PSA 109.26, QED 0.6
Compound (SMILES): CC(Cc1ccccn1)NC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: OSIZOIVDRVAMRA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 425.49, ALogP 4.77, HBA 6, HBD 2, PSA 89.03, QED 0.42
Compound (SMILES): CC(Cc1ccccn1)NC(=O)c1nccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: ONWAXLHYHNNLHF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 426.48, ALogP 4.16, HBA 7, HBD 2, PSA 101.92, QED 0.44
Compound (SMILES): O=C(NC1(Cc2ccccc2)CC1)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: GKSRLBXDHQUYAD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 436.52, ALogP 5.52, HBA 5, HBD 2, PSA 76.14, QED 0.38
Compound (SMILES): O=C(NC1(Cc2ccccc2)CC1)c1nccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: SKONCKVWSYBQFX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 437.5, ALogP 4.91, HBA 6, HBD 2, PSA 89.03, QED 0.41
Compound (SMILES): COc1ccc(C[C@@H](CO)NC(=O)c2cccnc2Oc2ccc(Nc3ccccn3)cc2)cc1
InChIKey: ADXCPNOGHXWWRK-NRFANRHFSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 470.53, ALogP 4.35, HBA 7, HBD 3, PSA 105.6, QED 0.32
Compound (SMILES): O=C(N[C@H](CO)Cc1ccc(O)cc1)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: OWVKHJHRCBDAAO-FQEVSTJZSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.5, ALogP 4.05, HBA 7, HBD 4, PSA 116.6, QED 0.3
Compound (SMILES): C[C@@H](CNC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1)c1ccccc1
InChIKey: LZNDLLYIPFHYBW-IBGZPJMESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 424.5, ALogP 5.55, HBA 5, HBD 2, PSA 76.14, QED 0.39
Compound (SMILES): O=C(NC1Cc2ccccc2C1)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: NPHKHZCUUYLONQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 422.49, ALogP 4.91, HBA 5, HBD 2, PSA 76.14, QED 0.46
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)NC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: KZVHKCPXSJEWDO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.52, ALogP 5.9, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): CC(Cc1ccc(F)cc1)NC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: NFUNZJPEYAHUJI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 442.49, ALogP 5.51, HBA 5, HBD 2, PSA 76.14, QED 0.38
Compound (SMILES): C[C@@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: NFUNZJPEYAHUJI-SFHVURJKSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 442.49, ALogP 5.51, HBA 5, HBD 2, PSA 76.14, QED 0.38
Compound (SMILES): C[C@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: NFUNZJPEYAHUJI-GOSISDBHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 442.49, ALogP 5.51, HBA 5, HBD 2, PSA 76.14, QED 0.38
Compound (SMILES): O=C(NCC1CC1)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: QBHHPAVYYCLELV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 656.47 nM (pChEMBL 6.179999828338623)
Descriptors: MW 360.42, ALogP 4.15, HBA 5, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): O=C(NCc1ccco1)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: VWRSUWOZDHFNFF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 448.67 nM (pChEMBL 6.349999904632568)
Descriptors: MW 386.41, ALogP 4.54, HBA 6, HBD 2, PSA 89.28, QED 0.48
Compound (SMILES): C=CCCNC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: QNLAMIICLPOBAS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 85.62 nM (pChEMBL 7.070000171661377)
Descriptors: MW 360.42, ALogP 4.32, HBA 5, HBD 2, PSA 76.14, QED 0.46
Compound (SMILES): COCCNC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: MJTAJVGJXSRXNS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 363.4 nM (pChEMBL 6.440000057220459)
Descriptors: MW 364.4, ALogP 3.39, HBA 6, HBD 2, PSA 85.37, QED 0.6
Compound (SMILES): COC1CCCN(C(=O)c2cccnc2Oc2ccc(Nc3ccccn3)cc2)C1
InChIKey: VBMBLEBVOTXJTF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 2633 nM (pChEMBL 5.579999923706055)
Descriptors: MW 404.47, ALogP 4.26, HBA 6, HBD 1, PSA 76.58, QED 0.66
Compound (SMILES): O=C(NCCc1ccncc1)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: UYOSEKNZLXWSRG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 411.47, ALogP 4.38, HBA 6, HBD 2, PSA 89.03, QED 0.45
Compound (SMILES): CSCCNC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: WZGCUXPLNLYXOR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 131.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 380.47, ALogP 4.11, HBA 6, HBD 2, PSA 76.14, QED 0.57
Compound (SMILES): O=C(c1cccnc1Oc1ccc(Nc2ccccn2)cc1)N1CCC1
InChIKey: PJWFTRKZYKEGCB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 2204 nM (pChEMBL 5.659999847412109)
Descriptors: MW 346.39, ALogP 3.86, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): CCC(COC)NC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: UOESUKBSGSBKBL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 392.46, ALogP 4.17, HBA 6, HBD 2, PSA 85.37, QED 0.57
Compound (SMILES): O=C(c1cccnc1Oc1ccc(Nc2ccccn2)cc1)N1CC=CC1
InChIKey: RSVXVQYOXHXHSY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 579.1 nM (pChEMBL 6.239999771118164)
Descriptors: MW 358.4, ALogP 4.02, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): COC1CCN(C(=O)c2cccnc2Oc2ccc(Nc3ccccn3)cc2)CC1
InChIKey: ADFKONHTCRBTKC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 3768 nM (pChEMBL 5.420000076293945)
Descriptors: MW 404.47, ALogP 4.26, HBA 6, HBD 1, PSA 76.58, QED 0.66
Compound (SMILES): O=C(NCC1CCCO1)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: WYRFSCGDYUZWOM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 247.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 390.44, ALogP 3.92, HBA 6, HBD 2, PSA 85.37, QED 0.64
Compound (SMILES): O=C(NCC1CCOCC1)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: SBSITDFVMRUGGO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 822.7 nM (pChEMBL 6.079999923706055)
Descriptors: MW 404.47, ALogP 4.17, HBA 6, HBD 2, PSA 85.37, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: ILSZZMKHOBUUOW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 1983 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.43, ALogP 4.49, HBA 5, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): CSCCCNC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: TYDXMEYUUVIRLW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 152.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.5, ALogP 4.5, HBA 6, HBD 2, PSA 76.14, QED 0.52
Compound (SMILES): O=C(c1cccnc1Oc1ccc(Nc2ccccn2)cc1)N1CCSC1
InChIKey: MXBCYVAFJBFGKW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL 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 μL 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.
Measurement: IC50 = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 378.46, ALogP 4.16, HBA 6, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): NC1=N[C@@H](CCc2ccc(NC(c3ccc(Cl)cc3)C(F)(F)F)cc2)CO1
InChIKey: HGXSBVVWAZGLTE-BHWOMJMDSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 397.83, ALogP 4.7, HBA 4, HBD 2, PSA 59.64, QED 0.74
Compound (SMILES): NC1=N[C@@H](CCc2ccc(N[C@@H](c3ccc(Cl)cc3)C(F)(F)F)cc2)CO1
InChIKey: HGXSBVVWAZGLTE-IRXDYDNUSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 397.83, ALogP 4.7, HBA 4, HBD 2, PSA 59.64, QED 0.74
Compound (SMILES): NC1=N[C@@H](CCc2ccc(NC(c3cccc(F)c3)C(F)(F)F)cc2)CO1
InChIKey: NJDIBHDPNQDWHK-BHWOMJMDSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 381.37, ALogP 4.19, HBA 4, HBD 2, PSA 59.64, QED 0.74
Compound (SMILES): NC1=N[C@@H](CCc2ccc(NC(c3ccc(C(F)(F)F)cc3)C(F)(F)F)cc2)CO1
InChIKey: XUMVLCVTCCNHEB-BHWOMJMDSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 431.38, ALogP 5.07, HBA 4, HBD 2, PSA 59.64, QED 0.63
Compound (SMILES): NC1=N[C@@H](CCc2ccc(NC(c3ccc(Cl)cn3)C(F)(F)F)cc2)CO1
InChIKey: KAWGGFMTDNYBKJ-LBAUFKAWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 398.82, ALogP 4.1, HBA 5, HBD 2, PSA 72.53, QED 0.77
Compound (SMILES): NC1=N[C@@H](CCc2ccc(NC(c3cc(Cl)cc(Cl)c3)C(F)(F)F)cc2)CO1
InChIKey: SSYAMSSIRXWRIK-BHWOMJMDSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 432.27, ALogP 5.36, HBA 4, HBD 2, PSA 59.64, QED 0.65
Compound (SMILES): COc1cccc(C(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)C(F)(F)F)n1
InChIKey: FZEWETMWNQXNEA-MBIQTGHCSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 134.1 nM (pChEMBL 6.869999885559082)
Descriptors: MW 394.4, ALogP 3.45, HBA 6, HBD 2, PSA 81.76, QED 0.75
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ncc(Cl)cn3)nc2)CO1
InChIKey: RDUHEXODRVITKA-NSHDSACASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 318.77, ALogP 1.91, HBA 7, HBD 2, PSA 98.31, QED 0.87
Compound (SMILES): Cc1cc(CC[C@H]2COC(N)=N2)ccc1Nc1ncc(Cl)cn1
InChIKey: BLWFKWFYYIUJDX-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 331.81, ALogP 2.83, HBA 6, HBD 2, PSA 85.42, QED 0.88
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ncc(OCC(F)(F)F)cn3)cc2)CO1
InChIKey: YOORQVZJJKMBFS-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.36, ALogP 2.81, HBA 7, HBD 2, PSA 94.65, QED 0.77