lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(C2CCOCC2)c1
InChIKey: NYQRKBPJZGVWOL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.436 nM (pChEMBL 9.359999656677246)
Descriptors: MW 403.51, ALogP 6.12, HBA 6, HBD 1, PSA 56.27, QED 0.43
Compound (SMILES): O=C(c1ccc(Oc2ncccc2[C@H]2CCCCO2)cc1)c1nc2ccccc2[nH]1
InChIKey: KWPMRXVJTCGIJK-OAQYLSRUSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 8.79 nM (pChEMBL 8.0600004196167)
Descriptors: MW 399.45, ALogP 5.22, HBA 5, HBD 1, PSA 77.1, QED 0.47
Compound (SMILES): C1=CO[C@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: JAGZSRKELVZAPE-FQEVSTJZSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 401.49, ALogP 6.59, HBA 6, HBD 1, PSA 56.27, QED 0.41
Compound (SMILES): c1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c([C@@H]2CCCCO2)c1
InChIKey: KWSLQEHCGBMFBH-FQEVSTJZSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 403.51, ALogP 6.47, HBA 6, HBD 1, PSA 56.27, QED 0.41
Compound (SMILES): O[C@@H]1CCC[C@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIKey: HHGBPGARRHXTDJ-FUHWJXTLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 417.53, ALogP 6.25, HBA 6, HBD 2, PSA 67.27, QED 0.4
Compound (SMILES): O=C(c1ccc(Oc2ncccc2[C@@H]2CCC[C@H](O)C2)cc1)c1nc2ccccc2[nH]1
InChIKey: ULRZEXNCMHFJNG-MSOLQXFVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.405 nM (pChEMBL 9.390000343322754)
Descriptors: MW 413.48, ALogP 5, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): C[C@]1(O)CCC[C@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIKey: UOVFGSVAEKZAFD-GKVSMKOHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 6.87 nM (pChEMBL 8.15999984741211)
Descriptors: MW 431.56, ALogP 6.64, HBA 6, HBD 2, PSA 67.27, QED 0.37
Compound (SMILES): CC(=O)N1CCC(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: OBECUGBNTGJTQH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.175 nM (pChEMBL 9.760000228881836)
Descriptors: MW 444.56, ALogP 5.95, HBA 6, HBD 1, PSA 67.35, QED 0.41
Compound (SMILES): OC1(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CCOCC1
InChIKey: OQPOPHADMDSDGJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 419.51, ALogP 5.23, HBA 7, HBD 2, PSA 76.5, QED 0.46
Compound (SMILES): O=C(c1ccc(Oc2ncccc2C2(F)CCOCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: KAJOMQCXJLDKDV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.311 nM (pChEMBL 9.510000228881836)
Descriptors: MW 417.44, ALogP 4.96, HBA 5, HBD 1, PSA 77.1, QED 0.46
Compound (SMILES): C[C@]1(O)CCC[C@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIKey: COOUJNRUDYJAKK-QYBDOPJKSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 427.5, ALogP 5.39, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): Ic1cccnc1Oc1ccc(Nc2nc3ccccc3s2)cc1
InChIKey: GNZNJXBJADNGOD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.29, ALogP 5.83, HBA 5, HBD 1, PSA 47.04, QED 0.4
Compound (SMILES): O=C(c1ccc(Oc2ncccc2[C@@H]2CC[C@@H](O)C2)cc1)c1nc2ccccc2[nH]1
InChIKey: TUAVGKFIHWNWGL-IAGOWNOFSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.167 nM (pChEMBL 9.779999732971191)
Descriptors: MW 399.45, ALogP 4.61, HBA 5, HBD 2, PSA 88.1, QED 0.48
Compound (SMILES): O=C(c1ccc(Oc2ncccc2[C@H]2CC[C@@H](O)C2)cc1)c1nc2ccccc2[nH]1
InChIKey: TUAVGKFIHWNWGL-DLBZAZTESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.405 nM (pChEMBL 9.390000343322754)
Descriptors: MW 399.45, ALogP 4.61, HBA 5, HBD 2, PSA 88.1, QED 0.48
Compound (SMILES): CN1C[C@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1=O
InChIKey: FVONZJMRTSGTPL-MRXNPFEDSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.207 nM (pChEMBL 9.680000305175781)
Descriptors: MW 412.45, ALogP 3.93, HBA 5, HBD 1, PSA 88.18, QED 0.5
Compound (SMILES): CN1C[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1=O
InChIKey: HDGGHNHZBMWNTP-HNNXBMFYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 416.51, ALogP 5.17, HBA 6, HBD 1, PSA 67.35, QED 0.49
Compound (SMILES): FC(F)(c1ccc(Oc2ncccc2C2CCOCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: MEDDOFITDRWPHA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 421.45, ALogP 5.78, HBA 4, HBD 1, PSA 60.03, QED 0.44
Compound (SMILES): Cn1c(C(=O)c2ccc(Oc3ncccc3C3=CCOCC3)cc2)nc2ccccc21
InChIKey: HVNMUYMCJNHSLC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.692 nM (pChEMBL 9.15999984741211)
Descriptors: MW 411.46, ALogP 4.8, HBA 6, HBD 0, PSA 66.24, QED 0.44
Compound (SMILES): Cn1c(C(=O)c2ccc(Oc3ncccc3C3CCOCC3)cc2)nc2ccccc21
InChIKey: HZXVWJIMVWUESM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.509 nM (pChEMBL 9.289999961853027)
Descriptors: MW 413.48, ALogP 4.89, HBA 6, HBD 0, PSA 66.24, QED 0.44
Compound (SMILES): O=C(c1ccc(Oc2ncccc2[C@@H]2CC[C@H](O)C2)cc1)c1nc2ccccc2[nH]1
InChIKey: TUAVGKFIHWNWGL-SJORKVTESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.675 nM (pChEMBL 9.170000076293945)
Descriptors: MW 399.45, ALogP 4.61, HBA 5, HBD 2, PSA 88.1, QED 0.48
Compound (SMILES): C[C@@]1(O)CCC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIKey: UOVFGSVAEKZAFD-CRICUBBOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 431.56, ALogP 6.64, HBA 6, HBD 2, PSA 67.27, QED 0.37
Compound (SMILES): COc1ncccc1-c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIKey: AERXVVORRCWHIC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 422.44, ALogP 5.05, HBA 6, HBD 1, PSA 89.99, QED 0.39
Compound (SMILES): O=C(c1ccc(Oc2ncccc2[C@H]2CC[C@H](O)C2)cc1)c1nc2ccccc2[nH]1
InChIKey: TUAVGKFIHWNWGL-IRXDYDNUSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.551 nM (pChEMBL 9.260000228881836)
Descriptors: MW 399.45, ALogP 4.61, HBA 5, HBD 2, PSA 88.1, QED 0.48
Compound (SMILES): C[C@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIKey: FOSHITYJKMWOLO-GOSISDBHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.135 nM (pChEMBL 9.869999885559082)
Descriptors: MW 494.53, ALogP 5.48, HBA 5, HBD 2, PSA 96.97, QED 0.28
Compound (SMILES): OC1CC=C(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: SBLAKZXXCMPURN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 415.52, ALogP 6.16, HBA 6, HBD 2, PSA 67.27, QED 0.41
Compound (SMILES): COc1cncc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)c1
InChIKey: FHFVIEDTDRRJAN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.622 nM (pChEMBL 9.210000038146973)
Descriptors: MW 422.44, ALogP 5.05, HBA 6, HBD 1, PSA 89.99, QED 0.39
Compound (SMILES): COc1ccc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)cn1
InChIKey: OHBQMKIWEAMRDM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 422.44, ALogP 5.05, HBA 6, HBD 1, PSA 89.99, QED 0.39
Compound (SMILES): C[C@H](Cc1ccccn1)NC(=O)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIKey: JELIDGFVCMSZCH-GOSISDBHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 6.83 nM (pChEMBL 8.170000076293945)
Descriptors: MW 477.52, ALogP 4.74, HBA 6, HBD 2, PSA 109.86, QED 0.31
Compound (SMILES): c1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c([C@H]2CCOC2)c1
InChIKey: HEDHWRMJTFXNQL-HNNXBMFYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.814 nM (pChEMBL 9.09000015258789)
Descriptors: MW 389.48, ALogP 5.73, HBA 6, HBD 1, PSA 56.27, QED 0.47
Compound (SMILES): O=C(c1ccc(Oc2ncccc2[C@H]2CCC[C@@H](O)C2)cc1)c1nc2ccccc2[nH]1
InChIKey: ULRZEXNCMHFJNG-ZWKOTPCHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 413.48, ALogP 5, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): C[C@@]1(O)CCC[C@@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIKey: COOUJNRUDYJAKK-WXTAPIANSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 427.5, ALogP 5.39, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): C[C@]1(O)CCCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIKey: COOUJNRUDYJAKK-IHZSNKTASA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 427.5, ALogP 5.39, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): C[C@]1(O)CC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: KQIRDDSKPJHNBZ-CKQQTVSASA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 431.56, ALogP 6.64, HBA 6, HBD 2, PSA 67.27, QED 0.37
Compound (SMILES): C[C@]1(O)CC[C@@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: KVXVPKPGCDDONY-SWGYMIDASA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 427.5, ALogP 5.39, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): C[C@]1(O)CC[C@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: KVXVPKPGCDDONY-PJCCXEONSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 427.5, ALogP 5.39, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): C[C@]1(O)CC[C@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: KQIRDDSKPJHNBZ-QFMRLBMFSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 431.56, ALogP 6.64, HBA 6, HBD 2, PSA 67.27, QED 0.37
Compound (SMILES): O=C(c1ccc(Oc2ncccc2[C@H]2CCCOC2)cc1)c1nc2ccccc2[nH]1
InChIKey: FUAUVUZZSTVVMT-KRWDZBQOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.521 nM (pChEMBL 9.279999732971191)
Descriptors: MW 399.45, ALogP 4.88, HBA 5, HBD 1, PSA 77.1, QED 0.48
Compound (SMILES): c1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c([C@@H]2CCCOC2)c1
InChIKey: VYMZXODHLCBXSG-MRXNPFEDSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 403.51, ALogP 6.12, HBA 6, HBD 1, PSA 56.27, QED 0.43
Compound (SMILES): CN1CC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1=O
InChIKey: GXFMEIGHQBSCLP-MRXNPFEDSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 430.53, ALogP 5.56, HBA 6, HBD 1, PSA 67.35, QED 0.45
Compound (SMILES): CC(=O)N1C=C(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CCC1
InChIKey: JDLACFHGYMHKPJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.214 nM (pChEMBL 9.670000076293945)
Descriptors: MW 438.49, ALogP 4.96, HBA 5, HBD 1, PSA 88.18, QED 0.44
Compound (SMILES): Cn1c(C(=O)c2ccc(Oc3ncccc3C3(F)CCOCC3)cc2)nc2ccccc21
InChIKey: YJBIWAYKFLRZBO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.749 nM (pChEMBL 9.130000114440918)
Descriptors: MW 431.47, ALogP 4.97, HBA 6, HBD 0, PSA 66.24, QED 0.42
Compound (SMILES): CC(=O)N1CCC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIKey: LFECZISJRXSOHN-GOSISDBHSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.268 nM (pChEMBL 9.569999694824219)
Descriptors: MW 444.56, ALogP 5.95, HBA 6, HBD 1, PSA 67.35, QED 0.41
Compound (SMILES): O[C@@H]1CC[C@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIKey: XIDKCIBKXWPXKX-DOTOQJQBSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 403.51, ALogP 5.86, HBA 6, HBD 2, PSA 67.27, QED 0.44
Compound (SMILES): O[C@@H]1CC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIKey: XIDKCIBKXWPXKX-NVXWUHKLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.286 nM (pChEMBL 9.539999961853027)
Descriptors: MW 403.51, ALogP 5.86, HBA 6, HBD 2, PSA 67.27, QED 0.44
Compound (SMILES): CN1CC[C@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1=O
InChIKey: LIYIIQVOJONOQS-KRWDZBQOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.644 nM (pChEMBL 9.1899995803833)
Descriptors: MW 426.48, ALogP 4.32, HBA 5, HBD 1, PSA 88.18, QED 0.48
Compound (SMILES): CC(=O)N1CCC[C@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIKey: WWFTWZCLJUHLBP-IBGZPJMESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Enzyme Inhibition Assay: To check the inhibition profile, 5 μL of serial diluted compounds were incubated with 5 μL of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.) for 30 min at room temperature. After incubation, 10 μL of diluted fluorescein labeled cAMP or cGMP substrate were added and incubated for 60 min at room temperature. The reaction was stopped by adding 60 μL of diluted binding reagents and 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.).
Measurement: IC50 = 0.0503 nM (pChEMBL 10.300000190734863)
Descriptors: MW 440.5, ALogP 4.71, HBA 5, HBD 1, PSA 88.18, QED 0.45