lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)C2(N=C1N)c1cc(CCC3CC3)ccc1O[C@]21CC[C@@H](OC(F)F)CC1
InChIKey: XQRXLODONPIHDE-XPYIILQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 419.47, ALogP 3.32, HBA 5, HBD 1, PSA 77.15, QED 0.79
Compound (SMILES): CN1C(=O)C2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@]21CC[C@@H](OC(F)F)CC1
InChIKey: HFSZJHSWIFCWEW-XUIKDURRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 176.6 nM (pChEMBL 6.75)
Descriptors: MW 452.46, ALogP 3.52, HBA 6, HBD 1, PSA 100.94, QED 0.77
Compound (SMILES): CN1C(=O)[C@@]2(N=C1N)c1ccccc1CC21CCc2ccccc2CC1
InChIKey: NBARGRGEIIPREU-QFIPXVFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 8052 nM (pChEMBL 5.090000152587891)
Descriptors: MW 345.45, ALogP 2.79, HBA 3, HBD 1, PSA 58.69, QED 0.8
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1ccccc1CC21CCc2ccccc2CC1
InChIKey: NBARGRGEIIPREU-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 168.7 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.45, ALogP 2.79, HBA 3, HBD 1, PSA 58.69, QED 0.8
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(C#N)ccc1CC21CCc2ccccc2CC1
InChIKey: MPOLZICVBPURGF-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 370.46, ALogP 2.66, HBA 4, HBD 1, PSA 82.48, QED 0.77
Compound (SMILES): CN1C(=O)[C@@]2(N=C1N)c1cc(C#N)ccc1CC21CCc2ccccc2CC1
InChIKey: MPOLZICVBPURGF-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 1452.5 nM (pChEMBL 5.840000152587891)
Descriptors: MW 370.46, ALogP 2.66, HBA 4, HBD 1, PSA 82.48, QED 0.77
Compound (SMILES): CN1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CNC1
InChIKey: IEZCOIFYPCGLTC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 335.21, ALogP 0.58, HBA 4, HBD 2, PSA 70.72, QED 0.73
Compound (SMILES): COCCOc1ccc2c(c1)C1(N=C(N)N(C3CCC3)C1=O)[C@]1(CC[C@H](OC)CC1)C2
InChIKey: QMAYKXLGRARHFK-SCRAKJMHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 111.7 nM (pChEMBL 6.949999809265137)
Descriptors: MW 427.55, ALogP 2.75, HBA 6, HBD 1, PSA 86.38, QED 0.71
Compound (SMILES): CN1C(=O)C2(N=C1N)c1cc(C#CC3CC3)ccc1O[C@]21CC[C@@H](OC(F)F)CC1
InChIKey: XJXUWJMKXRUYMJ-XPYIILQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 267.8 nM (pChEMBL 6.570000171661377)
Descriptors: MW 415.44, ALogP 2.74, HBA 5, HBD 1, PSA 77.15, QED 0.75
Compound (SMILES): CN1C(=O)C2(N=C1N)c1cc(Br)ccc1O[C@]21CC[C@@H](OC(F)F)CC1
InChIKey: VEMKSWQLZBRLCK-NMWITXELSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 423.8 nM (pChEMBL 6.369999885559082)
Descriptors: MW 430.25, ALogP 2.74, HBA 5, HBD 1, PSA 77.15, QED 0.78
Compound (SMILES): COCCCOc1ccc2c(c1)C1(N=C(N)N(CC(F)F)C1=O)[C@]1(CC[C@H](OC)CC1)C2
InChIKey: HXQCUHMWCSOTLT-PODMFDMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 451.51, ALogP 2.85, HBA 6, HBD 1, PSA 86.38, QED 0.61
Compound (SMILES): CCOCCCc1ccc2c(c1)C1(N=C(N)N(CC(F)F)C1=O)[C@]1(CC[C@H](OC)CC1)C2
InChIKey: ZYNCNABWUAMIEC-SCRAKJMHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE Assay: For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fused to a myc-his tag and secreted from HEK293/BACEect. cells into OptiMEM (Invitrogen) as enzyme source and a substrate peptide derived from the APP-Swedish mutation which possesses a Cy3-fluorophore at the N-terminus and a Cy5Q-quencher at the C-terminus (Cy3-SEVNLDAEFK-Cy5Q-NH2; Amersham).
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 449.54, ALogP 3.4, HBA 5, HBD 1, PSA 77.15, QED 0.62
Compound (SMILES): CC(C)NC(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
InChIKey: NFMFQNYGATXKRO-GCJKJVERSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding Assay: For radioligand competition studies, a final concentration of 1x105 THP-1 monocytic leukemia cells are combined with 100 μg of LS WGA PS beads (Amersham, Cat.#: RPNQ 0260) in 40 μL of assay buffer (RPMI 1640 without phenol red, 50 mM HEPES, 5 mM MgCl2, 1 mM CaCl2, 0.1% BSA). The THP-1 cell/bead mixture was added to each well of a 384-well assay plate (PerkinElmer, Cat. #:6007899) containing test compound in 3-fold serial dilution, with final concentrations ranging from 8 μM to 0.14 nM. A final concentration of 0.1 nM [125I]-MIP-1α (PerkinElmer, Cat. #NEX298) in 20 μL assay buffer was added to the reaction. Unlabeled MIP-1α was added in excess to some wells to determine non-specific binding. Sealed assay plates were incubated at room temperature for 12 h then analyzed by LEADseeker.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 423.99, ALogP 3.52, HBA 3, HBD 3, PSA 81.67, QED 0.68
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C
InChIKey: BQSBUXFNJUOCGS-JOCHJYFZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 546.5, ALogP 6.13, HBA 4, HBD 2, PSA 99.07, QED 0.4
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)Nc2nnn[nH]2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C
InChIKey: QQQHJILUIZUYOY-HXUWFJFHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 542.47, ALogP 5.69, HBA 6, HBD 2, PSA 116.23, QED 0.4
Compound (SMILES): CC(C)CC1(C)N=C(c2cc(Cl)cc(Cl)c2)C(=O)N1[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nnn[nH]2)cc1
InChIKey: AMJNDQMIEUBXLA-DDAUYOFQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 598.58, ALogP 6.4, HBA 6, HBD 2, PSA 116.23, QED 0.28
Compound (SMILES): CC(C)CC1(C)N=C(c2cc(Cl)cc(Cl)c2)C(=O)N1[C@H](CCC(C)(C)C)c1ccc(C(=O)Nc2nnn[nH]2)cc1
InChIKey: PWXIGLSGNISIJA-WIZGVZBGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 584.55, ALogP 6.72, HBA 6, HBD 2, PSA 116.23, QED 0.29
Compound (SMILES): CC(C)CC1(C)N=C(c2cccc(F)c2)C(=O)N1[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nnn[nH]2)cc1
InChIKey: ZWDVYGWCRADFRI-DDAUYOFQSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 547.68, ALogP 5.23, HBA 6, HBD 2, PSA 116.23, QED 0.36
Compound (SMILES): CC(C)CC1(C)N=C(c2cc(Cl)cc(Cl)c2)C(=O)N1[C@H](CCC(C)(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: DMRXQRCXRFKICE-KZQYXEPFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 588.58, ALogP 7.16, HBA 4, HBD 2, PSA 99.07, QED 0.29
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(F)c2)=NC1(C)C
InChIKey: MMKBNBIUZREYEN-JOCHJYFZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 495.6, ALogP 4.97, HBA 4, HBD 2, PSA 99.07, QED 0.51
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)Nc2nnn[nH]2)cc1)N1C(=O)C(c2cccc(F)c2)=NC1(C)C
InChIKey: IGHZASWXXSVIBG-HXUWFJFHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 491.57, ALogP 4.53, HBA 6, HBD 2, PSA 116.23, QED 0.5
Compound (SMILES): CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nnn[nH]2)cc1)N1C(=O)C(c2cccc(F)c2)=NC1(C)C
InChIKey: ILYOQZXIICERIJ-OAQYLSRUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 505.6, ALogP 4.2, HBA 6, HBD 2, PSA 116.23, QED 0.48
Compound (SMILES): CC1(C2CCCCC2)N=C(c2cc(Cl)cc(Cl)c2)C(=O)N1CCc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: HTYBVPZUZATDHI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 544.48, ALogP 5.37, HBA 4, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): CC1(C)N=C(c2cc(Cl)cc(Cl)c2)C(=O)N1CCc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: SBYCLXAFRANJLZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 476.36, ALogP 3.81, HBA 4, HBD 2, PSA 99.07, QED 0.61
Compound (SMILES): CC(C)CC1(C)N=C(c2cc(Cl)cc(Cl)c2)C(=O)N1CCc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: ZSQMBFPKMUCNLY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 518.44, ALogP 4.83, HBA 4, HBD 2, PSA 99.07, QED 0.47
Compound (SMILES): CC1(C2CCCCC2)N=C(c2ccc(OC(F)(F)F)cc2)C(=O)N1CCc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: NPKZJMSVHJJDNM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 559.59, ALogP 4.96, HBA 5, HBD 2, PSA 108.3, QED 0.43
Compound (SMILES): CC1(C2CCCCC2)NC(c2cccc(C(F)(F)F)c2)C(=O)N1CCc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: NKDFNYWJNDERSQ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 545.6, ALogP 4.92, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CC1(C)N=C(c2ccc(OC(F)(F)F)cc2)C(=O)N1CCc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: GMPYRAUDOKRRHL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 491.47, ALogP 3.4, HBA 5, HBD 2, PSA 108.3, QED 0.56
Compound (SMILES): CC1(C)N=C(c2cc(Cl)cc(Cl)c2)C(=O)N1[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)C1CC1
InChIKey: DZTICZQSKNMNFE-JOCHJYFZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 502.4, ALogP 4.72, HBA 4, HBD 2, PSA 99.07, QED 0.55
Compound (SMILES): CCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)=NC1(C)C
InChIKey: NLFLGODHCFRHDH-HHHXNRCGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 594.54, ALogP 7.16, HBA 4, HBD 2, PSA 99.07, QED 0.25
Compound (SMILES): CC(C)[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C
InChIKey: YFLBMCHZXDYLQE-JOCHJYFZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 504.41, ALogP 4.96, HBA 4, HBD 2, PSA 99.07, QED 0.53
Compound (SMILES): CCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C
InChIKey: ULBVGRPAXZLTPG-OAQYLSRUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Glucagon Receptor Binding Assay: Recombinant human glucagon receptor (huGlucR) membranes and mouse glucagon receptor (mGlucR) membranes were prepared in-house from huGlucR/clone 103c/CHO and mouse liver tissue, respectively. 0.03 ug/li huGluR membranes (or 0.5 ug/ml mGlucR) was incubated in assay buffer containing 0.05 nM 125I-Glucagon (Perkin Elmer, NEX 207) and varying concentrations of antagonist at room temperature for 60 to 90 (assay buffer: 50 mM HEPES, 1 mM MgCl2, 1 mM CaCl2, 1 mg/ml BSA, COMPLETE protease inhibitor cocktail, pH 7.4). The total volume of the assay was 200 ul. The assay was performed at room temperature using 96-deep well plate.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 518.44, ALogP 5.5, HBA 4, HBD 2, PSA 99.07, QED 0.43
Compound (SMILES): FC(F)(F)c1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIKey: YHOXMEJFWFWHFV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 702.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 331.3, ALogP 5.03, HBA 4, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): Cc1ccnc(Nc2ccc(Oc3ncccc3C(F)(F)F)cc2)c1
InChIKey: MLUJXNAYJXRYSP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 1696.15 nM (pChEMBL 5.769999980926514)
Descriptors: MW 345.32, ALogP 5.34, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): FC(F)(F)c1cccnc1Oc1ccc(Nc2ccc(Cl)cn2)cc1
InChIKey: OMTROKRCCUUCNC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 919.5 nM (pChEMBL 6.039999961853027)
Descriptors: MW 365.74, ALogP 5.68, HBA 4, HBD 1, PSA 47.04, QED 0.65
Compound (SMILES): Cc1cc(F)cnc1Nc1ccc(Oc2ncccc2C(F)(F)F)cc1
InChIKey: QJQUYSADPAQACR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 1765 nM (pChEMBL 5.75)
Descriptors: MW 363.31, ALogP 5.48, HBA 4, HBD 1, PSA 47.04, QED 0.62
Compound (SMILES): FC(F)(F)c1cccnc1Nc1ccc(Oc2ncccc2C(F)(F)F)cc1
InChIKey: MJACPPVDWOZLFD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.29, ALogP 6.05, HBA 4, HBD 1, PSA 47.04, QED 0.54
Compound (SMILES): CC(C)(C)Oc1cccc(Nc2ccc(Oc3ncccc3C(F)(F)F)cc2)n1
InChIKey: DFPYWSCIAGBUAT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.4, ALogP 6.21, HBA 5, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): COc1cccc(Nc2ccc(Oc3ncccc3C(F)(F)F)cc2)n1
InChIKey: JEOMZJURSXBXMW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 2658 nM (pChEMBL 5.579999923706055)
Descriptors: MW 361.32, ALogP 5.04, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): FC(F)(F)c1cccc(Nc2ccc(Oc3ncccc3C(F)(F)F)cc2)n1
InChIKey: HLOIWKOQAQRBCC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.29, ALogP 6.05, HBA 4, HBD 1, PSA 47.04, QED 0.54
Compound (SMILES): FC(F)(F)c1cccnc1Oc1ccc(Nc2cc(Cl)ccn2)cc1
InChIKey: QEEOSIWNWGPPNQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 6303 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.74, ALogP 5.68, HBA 4, HBD 1, PSA 47.04, QED 0.65
Compound (SMILES): Cc1cccc(Nc2ccc(Oc3ncccc3C(F)(F)F)cc2)n1
InChIKey: IETBWTROZWYCIP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.32, ALogP 5.34, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): FC(F)(F)c1cccnc1Oc1ccc(Nc2ccc(CN3CCOCC3)cn2)cc1
InChIKey: JAACSJZZEXDPMW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.43, ALogP 4.86, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): FC(F)(F)c1cccnc1Oc1ccc(Nc2ncccn2)cc1
InChIKey: NFSJLPVJPXJJDY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 1425 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.29, ALogP 4.43, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): Cc1cnc(Nc2ccc(Oc3ncccc3C3CC3)cc2)c(F)c1
InChIKey: FSNPNYLOTUHRKH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 184.34 nM (pChEMBL 6.730000019073486)
Descriptors: MW 335.38, ALogP 5.34, HBA 4, HBD 1, PSA 47.04, QED 0.68
Compound (SMILES): Clc1ccnc(Nc2ccc(Oc3ncccc3-c3ccncc3)cc2)c1
InChIKey: ZYZUKUZTNRPCLM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 13.46 nM (pChEMBL 7.869999885559082)
Descriptors: MW 374.83, ALogP 5.73, HBA 5, HBD 1, PSA 59.93, QED 0.48
Compound (SMILES): Fc1ccc(Nc2ccc(Oc3ncccc3-c3ccncc3)cc2)nc1
InChIKey: RXYNCXQLCZANTO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 24.33 nM (pChEMBL 7.610000133514404)
Descriptors: MW 358.38, ALogP 5.21, HBA 5, HBD 1, PSA 59.93, QED 0.53
Compound (SMILES): FC(F)(F)c1ccnc(Nc2ccc(Oc3ncccc3-c3ccncc3)cc2)c1
InChIKey: RCPSOGCIFCTQKG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 72.36 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.38, ALogP 6.09, HBA 5, HBD 1, PSA 59.93, QED 0.43
Compound (SMILES): Nc1ccc(Oc2ncccc2-c2ccncn2)cc1
InChIKey: MYWQZGLEIFSQTJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 264.29, ALogP 2.91, HBA 5, HBD 1, PSA 73.92, QED 0.74
Compound (SMILES): N#Cc1ccnc(Nc2ccc(Oc3ncccc3-c3ccncc3)cc2)c1
InChIKey: FODQRRJCTHATNT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 37.74 nM (pChEMBL 7.420000076293945)
Descriptors: MW 365.4, ALogP 4.95, HBA 6, HBD 1, PSA 83.72, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccc(Oc3ncccc3-c3ccccc3)cc2)nc1
InChIKey: JBLITTKKJNUABI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Enzyme Inhibition Assay: An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 μL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 μL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer.
Measurement: IC50 = 912.45 nM (pChEMBL 6.039999961853027)
Descriptors: MW 407.4, ALogP 6.7, HBA 4, HBD 1, PSA 47.04, QED 0.4