lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CC[C@@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIKey: CZZXHWGEGNBZNT-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 = 0.528 nM (pChEMBL 9.279999732971191)
Descriptors: MW 426.48, ALogP 4.32, HBA 5, HBD 1, PSA 88.18, QED 0.48
Compound (SMILES): COc1ccc(Cn2c(Nc3ccc(Oc4ncccc4C4CCOCC4)cc3)nc3ccccc32)cc1
InChIKey: YMPZPUPWQCENQB-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 506.61, ALogP 6.92, HBA 7, HBD 1, PSA 70.43, QED 0.25
Compound (SMILES): CC(C)c1ccc(Cn2c(Nc3ccc(Oc4ncccc4C4CCOCC4)cc3)nc3ccccc32)cc1
InChIKey: VYXMUKXJBJICHA-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 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 518.66, ALogP 8.03, HBA 6, HBD 1, PSA 61.2, QED 0.23
Compound (SMILES): O=C1CC[C@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1
InChIKey: CMAUYGZSACSSCR-INIZCTEOSA-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 = 0.0957 nM (pChEMBL 10.020000457763672)
Descriptors: MW 397.43, ALogP 4.82, HBA 5, HBD 1, PSA 84.94, QED 0.49
Compound (SMILES): COc1nc2ccccc2cc1-c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIKey: DZPYVQSUTHHSJB-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 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 472.5, ALogP 6.21, HBA 6, HBD 1, PSA 89.99, QED 0.29
Compound (SMILES): Brc1cccnc1Oc1ccc(Nc2nc3ccccc3o2)cc1
InChIKey: RBMQJQDQOYGXML-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 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.22, ALogP 5.52, HBA 5, HBD 1, PSA 60.18, QED 0.5
Compound (SMILES): COc1ccccc1-c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIKey: QYIZJGYLXWBEQQ-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 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 421.46, ALogP 5.66, HBA 5, HBD 1, PSA 77.1, QED 0.36
Compound (SMILES): c1ccc(-n2ncc3cc(Oc4ncccc4C4CCCCC4)ccc32)nc1
InChIKey: YZLAAEMVOZUOMK-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 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 370.46, ALogP 5.66, HBA 5, HBD 0, PSA 52.83, QED 0.47
Compound (SMILES): O=C(c1ccc(Oc2ncccc2-c2cccnc2F)cc1)c1nc2ccccc2[nH]1
InChIKey: VCIKAYPSCGIWBO-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 = 0.162 nM (pChEMBL 9.789999961853027)
Descriptors: MW 410.41, ALogP 5.18, HBA 5, HBD 1, PSA 80.76, QED 0.32
Compound (SMILES): O=C(c1ccc(Oc2ncccc2-c2cc[nH]c(=O)c2)cc1)c1nc2ccccc2[nH]1
InChIKey: AVFVEEUYWULJKG-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 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 408.42, ALogP 4.34, HBA 5, HBD 2, PSA 100.73, QED 0.42
Compound (SMILES): O=C(c1ccc(Oc2ncccc2C2CCOCC2)cc1)c1nc2ccc(F)cc2[nH]1
InChIKey: LDLNYSPLFIODTR-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 = 0.475 nM (pChEMBL 9.319999694824219)
Descriptors: MW 417.44, ALogP 5.01, HBA 5, HBD 1, PSA 77.1, QED 0.46
Compound (SMILES): COc1ccc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)c(OC)n1
InChIKey: QVXHOMACGITSNO-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 = 0.694 nM (pChEMBL 9.15999984741211)
Descriptors: MW 452.47, ALogP 5.06, HBA 7, HBD 1, PSA 99.22, QED 0.34
Compound (SMILES): COc1ccc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4n3C)cc2)c(OC)n1
InChIKey: SCLNWRWPXAGTKK-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 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 466.5, ALogP 5.07, HBA 8, HBD 0, PSA 88.36, QED 0.31
Compound (SMILES): CSc1cncc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)c1
InChIKey: BMWNKTHVHFZVMM-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 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 438.51, ALogP 5.77, HBA 6, HBD 1, PSA 80.76, QED 0.27
Compound (SMILES): O=C(c1ccc(Oc2ncccc2C2CCS(=O)(=O)CC2)cc1)c1nc2ccccc2[nH]1
InChIKey: DPSPJODPRKGDAZ-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 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 447.52, ALogP 4.27, HBA 6, HBD 1, PSA 102.01, QED 0.46
Compound (SMILES): COc1cc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)ccn1
InChIKey: HCVSKHSKZJXAKP-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 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.5, ALogP 6.3, HBA 7, HBD 1, PSA 69.16, QED 0.34
Compound (SMILES): c1cnc(Oc2ccc3c(cnn3-c3nc4ccccc4s3)c2)c(C2CCOCC2)c1
InChIKey: MKMSUMXAAHHGHA-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 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 428.52, ALogP 5.72, HBA 7, HBD 0, PSA 62.06, QED 0.37
Compound (SMILES): O=C(c1ccc(Oc2ncccc2C2(C(F)F)CCOCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: LDUPIDFDNVMQFC-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 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 449.46, ALogP 5.29, HBA 5, HBD 1, PSA 77.1, QED 0.4
Compound (SMILES): COc1cnccc1-c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3n2C)cc1
InChIKey: JURWGEJWKDBZET-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 = 0.121 nM (pChEMBL 9.920000076293945)
Descriptors: MW 436.47, ALogP 5.06, HBA 7, HBD 0, PSA 79.13, QED 0.35
Compound (SMILES): COc1cnccc1-c1cccnc1Oc1ccc(Nc2nc3ccccc3s2)cc1
InChIKey: HWNDQGJOSDUASO-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 = 0.747 nM (pChEMBL 9.130000114440918)
Descriptors: MW 426.5, ALogP 6.3, HBA 7, HBD 1, PSA 69.16, QED 0.34
Compound (SMILES): c1cnc(Oc2ccc(Nc3nc4ccccc4o3)cc2)c(C2CCOCC2)c1
InChIKey: ORAWXJGNOQYIMP-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 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 387.44, ALogP 5.65, HBA 6, HBD 1, PSA 69.41, QED 0.48
Compound (SMILES): COc1ccncc1-c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIKey: LAIZEVKNUZLXHG-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 = 0.0725 nM (pChEMBL 10.140000343322754)
Descriptors: MW 422.44, ALogP 5.05, HBA 6, HBD 1, PSA 89.99, QED 0.39
Compound (SMILES): O=C(c1ccc(Oc2ncccc2C2CCOC2)cc1)c1nc2ccccc2n1CCF
InChIKey: GVCQSDBNNKOOQA-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 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 431.47, ALogP 4.93, HBA 6, HBD 0, PSA 66.24, QED 0.39
Compound (SMILES): COc1ccncc1-c1cccnc1Oc1ccc(Nc2nc3ccccc3s2)cc1
InChIKey: UMFTUWIXLLNVOP-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 = 0.902 nM (pChEMBL 9.039999961853027)
Descriptors: MW 426.5, ALogP 6.3, HBA 7, HBD 1, PSA 69.16, QED 0.34
Compound (SMILES): CSc1cncc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)c1
InChIKey: FIRGYHOZORWCHQ-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 = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 442.57, ALogP 7.01, HBA 7, HBD 1, PSA 59.93, QED 0.29
Compound (SMILES): O=C1CC[C@@H](c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)C1
InChIKey: BTRKUPPYXBYVGG-OAHLLOKOSA-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 = 0.169 nM (pChEMBL 9.770000457763672)
Descriptors: MW 401.49, ALogP 6.06, HBA 6, HBD 1, PSA 64.11, QED 0.44
Compound (SMILES): O=C(c1ccc(Oc2ncccc2-c2ccnc(F)c2)cc1)c1nc2ccc(F)cc2[nH]1
InChIKey: NCQTVENPMJVTJK-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 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 428.4, ALogP 5.32, HBA 5, HBD 1, PSA 80.76, QED 0.3
Compound (SMILES): COc1ccnc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)c1
InChIKey: FCSFQSHJYPLJCW-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 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 422.44, ALogP 5.05, HBA 6, HBD 1, PSA 89.99, QED 0.39
Compound (SMILES): COc1ccnc(-c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4n3C)cc2)c1
InChIKey: KSOLNZGRDDXYCW-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 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 436.47, ALogP 5.06, HBA 7, HBD 0, PSA 79.13, QED 0.35
Compound (SMILES): COc1ccc(-c2ccnc(F)c2)c(Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)n1
InChIKey: CGZDYTRDLMFDJM-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 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 440.43, ALogP 5.19, HBA 6, HBD 1, PSA 89.99, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIKey: KEBUZHTZZIVXKI-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 = 0.702 nM (pChEMBL 9.149999618530273)
Descriptors: MW 498.58, ALogP 6.1, HBA 6, HBD 1, PSA 97.41, QED 0.33
Compound (SMILES): Cc1cnc(Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)c(-c2ccnc(C)c2)c1
InChIKey: KAPZUMLJKFHKTH-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 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 420.47, ALogP 5.66, HBA 5, HBD 1, PSA 80.76, QED 0.37
Compound (SMILES): Cc1cc(-c2cc(Cl)cnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)ccn1
InChIKey: SGMSQJFLWLIUIQ-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 = 0.814 nM (pChEMBL 9.09000015258789)
Descriptors: MW 440.89, ALogP 6.01, HBA 5, HBD 1, PSA 80.76, QED 0.34
Compound (SMILES): Cn1c(C(=O)c2ccc(Oc3ncccc3-c3cc[nH]c(=O)c3)cc2)nc2ccccc21
InChIKey: BIPHPVDRBWZXBE-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 422.44, ALogP 4.35, HBA 6, HBD 1, PSA 89.87, QED 0.43
Compound (SMILES): Cn1c(C(=O)c2ccc(Oc3ncccc3C3CCOCC3)cc2)nc2cc(F)ccc21
InChIKey: BMGGNYUTNDARHG-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 = 0.943 nM (pChEMBL 9.029999732971191)
Descriptors: MW 431.47, ALogP 5.02, HBA 6, HBD 0, PSA 66.24, QED 0.42
Compound (SMILES): Cc1cnc(Oc2ccc(C(=O)c3nc4ccccc4n3C)cc2)c(-c2ccnc(C)c2)c1
InChIKey: LDODSZJJIRIMBY-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 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 434.5, ALogP 5.67, HBA 6, HBD 0, PSA 69.9, QED 0.33
Compound (SMILES): Cc1cc(-c2cc(Cl)cnc2Oc2ccc(C(=O)c3nc4ccccc4n3C)cc2)ccn1
InChIKey: UCKZEWTVASVQBH-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 = 0.738 nM (pChEMBL 9.130000114440918)
Descriptors: MW 454.92, ALogP 6.02, HBA 6, HBD 0, PSA 69.9, QED 0.3
Compound (SMILES): COc1ncc(-c2ccnc(F)c2)c(Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)n1
InChIKey: JFWSKMFKTVMNLS-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 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 441.42, ALogP 4.59, HBA 7, HBD 1, PSA 102.88, QED 0.3
Compound (SMILES): O=C(c1ccc(Oc2ncccc2C2CCNCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: BXCJWQKBCQEGBY-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 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 398.47, ALogP 4.45, HBA 5, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)N[C@H]3CC[C@H](C(F)(F)F)CC3)c(OCC(F)F)cc21
InChIKey: PFORUFFGGNOLPJ-QAQDUYKDSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Enzyme Assay: The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 ul of recombinant human mPGES-1 (0.5 ug protein/well) containing microsomal suspension in a buffer containing GSH, (2.5 mmol/L L-Glutathione reduced, dissolved in 0.1 mol/L Phosphat Buffer pH 7.4) is dispensed in a 384-well plate and thereafter 1 ul of the test compound(s) is/are added and incubated for 25 minutes at room temperature. The enzyme reaction is started by the addition of 2 ul PGH2 (final conc. 2 uM) dissolved in water-free Diglyme. After 60 seconds the reaction is terminated by addition of a stop solution containing FeCl2 (10 uL 0.074 mol/l FeCl2). The samples are diluted between 1:25 in PBS (Phosphate Buffered Saline). 10 ul of the diluted samples are transferred to 384-well low volume plate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 678.53, ALogP 7.78, HBA 6, HBD 3, PSA 97.28, QED 0.2
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(OCC(F)F)c(C(=O)N[C@H]4CC[C@H](C(F)(F)F)CC4)cc3[nH]2)c1Cl
InChIKey: SXONKAVUAIWTMQ-WKILWMFISA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Enzyme Assay: The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 ul of recombinant human mPGES-1 (0.5 ug protein/well) containing microsomal suspension in a buffer containing GSH, (2.5 mmol/L L-Glutathione reduced, dissolved in 0.1 mol/L Phosphat Buffer pH 7.4) is dispensed in a 384-well plate and thereafter 1 ul of the test compound(s) is/are added and incubated for 25 minutes at room temperature. The enzyme reaction is started by the addition of 2 ul PGH2 (final conc. 2 uM) dissolved in water-free Diglyme. After 60 seconds the reaction is terminated by addition of a stop solution containing FeCl2 (10 uL 0.074 mol/l FeCl2). The samples are diluted between 1:25 in PBS (Phosphate Buffered Saline). 10 ul of the diluted samples are transferred to 384-well low volume plate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 664.5, ALogP 7.77, HBA 5, HBD 4, PSA 108.14, QED 0.17
Compound (SMILES): Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)N[C@H]3CC[C@H](C(F)(F)F)CC3)c(F)cc21
InChIKey: MZECVWUBVPRYEO-WKILWMFISA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Enzyme Assay: The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 ul of recombinant human mPGES-1 (0.5 ug protein/well) containing microsomal suspension in a buffer containing GSH, (2.5 mmol/L L-Glutathione reduced, dissolved in 0.1 mol/L Phosphat Buffer pH 7.4) is dispensed in a 384-well plate and thereafter 1 ul of the test compound(s) is/are added and incubated for 25 minutes at room temperature. The enzyme reaction is started by the addition of 2 ul PGH2 (final conc. 2 uM) dissolved in water-free Diglyme. After 60 seconds the reaction is terminated by addition of a stop solution containing FeCl2 (10 uL 0.074 mol/l FeCl2). The samples are diluted between 1:25 in PBS (Phosphate Buffered Saline). 10 ul of the diluted samples are transferred to 384-well low volume plate.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 616.49, ALogP 7.28, HBA 5, HBD 3, PSA 88.05, QED 0.25
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(OCC(F)F)c(C(=O)Nc4ccc(Br)cc4)cc3[nH]2)c1Cl
InChIKey: OXGJBJAIDJVDRS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Enzyme Assay: The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 ul of recombinant human mPGES-1 (0.5 ug protein/well) containing microsomal suspension in a buffer containing GSH, (2.5 mmol/L L-Glutathione reduced, dissolved in 0.1 mol/L Phosphat Buffer pH 7.4) is dispensed in a 384-well plate and thereafter 1 ul of the test compound(s) is/are added and incubated for 25 minutes at room temperature. The enzyme reaction is started by the addition of 2 ul PGH2 (final conc. 2 uM) dissolved in water-free Diglyme. After 60 seconds the reaction is terminated by addition of a stop solution containing FeCl2 (10 uL 0.074 mol/l FeCl2). The samples are diluted between 1:25 in PBS (Phosphate Buffered Saline). 10 ul of the diluted samples are transferred to 384-well low volume plate.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 669.35, ALogP 7.93, HBA 5, HBD 4, PSA 108.14, QED 0.14
Compound (SMILES): Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIKey: HPDHHDFKTPUJNN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Enzyme Assay: The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 ul of recombinant human mPGES-1 (0.5 ug protein/well) containing microsomal suspension in a buffer containing GSH, (2.5 mmol/L L-Glutathione reduced, dissolved in 0.1 mol/L Phosphat Buffer pH 7.4) is dispensed in a 384-well plate and thereafter 1 ul of the test compound(s) is/are added and incubated for 25 minutes at room temperature. The enzyme reaction is started by the addition of 2 ul PGH2 (final conc. 2 uM) dissolved in water-free Diglyme. After 60 seconds the reaction is terminated by addition of a stop solution containing FeCl2 (10 uL 0.074 mol/l FeCl2). The samples are diluted between 1:25 in PBS (Phosphate Buffered Saline). 10 ul of the diluted samples are transferred to 384-well low volume plate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 683.38, ALogP 7.94, HBA 6, HBD 3, PSA 97.28, QED 0.17
Compound (SMILES): Cn1c(Nc2c(F)ccc(CNC(=O)C(C)(C)C)c2F)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIKey: BFTLBERWHNMQKW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Enzyme Assay: The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 ul of recombinant human mPGES-1 (0.5 ug protein/well) containing microsomal suspension in a buffer containing GSH, (2.5 mmol/L L-Glutathione reduced, dissolved in 0.1 mol/L Phosphat Buffer pH 7.4) is dispensed in a 384-well plate and thereafter 1 ul of the test compound(s) is/are added and incubated for 25 minutes at room temperature. The enzyme reaction is started by the addition of 2 ul PGH2 (final conc. 2 uM) dissolved in water-free Diglyme. After 60 seconds the reaction is terminated by addition of a stop solution containing FeCl2 (10 uL 0.074 mol/l FeCl2). The samples are diluted between 1:25 in PBS (Phosphate Buffered Saline). 10 ul of the diluted samples are transferred to 384-well low volume plate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 650.47, ALogP 6.92, HBA 6, HBD 3, PSA 97.28, QED 0.17
Compound (SMILES): Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(F)cc21
InChIKey: AIZDHNOVSRAMRH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Enzyme Assay: The aim of this assay is to determine the affinity of a test compound for the mPGES-1 enzyme. 47 ul of recombinant human mPGES-1 (0.5 ug protein/well) containing microsomal suspension in a buffer containing GSH, (2.5 mmol/L L-Glutathione reduced, dissolved in 0.1 mol/L Phosphat Buffer pH 7.4) is dispensed in a 384-well plate and thereafter 1 ul of the test compound(s) is/are added and incubated for 25 minutes at room temperature. The enzyme reaction is started by the addition of 2 ul PGH2 (final conc. 2 uM) dissolved in water-free Diglyme. After 60 seconds the reaction is terminated by addition of a stop solution containing FeCl2 (10 uL 0.074 mol/l FeCl2). The samples are diluted between 1:25 in PBS (Phosphate Buffered Saline). 10 ul of the diluted samples are transferred to 384-well low volume plate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 621.34, ALogP 7.44, HBA 5, HBD 3, PSA 88.05, QED 0.21