lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1CC2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)CC(NC3CCOCC3OC)CC2O1
InChIKey: PWUWHWVTTQBHPZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30° C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 μL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.). Blank values (buffer only) were subtracted from all values and drug treated values were compared to vehicle treated values. 1 μM cold MCP-1 was used for nonspecific binding.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.56, ALogP 3.09, HBA 6, HBD 1, PSA 72.92, QED 0.67
Compound (SMILES): COC1COCCC1NC1CC2OC(C)CC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: GATFFFRNBBRWOP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30° C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 μL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.). Blank values (buffer only) were subtracted from all values and drug treated values were compared to vehicle treated values. 1 μM cold MCP-1 was used for nonspecific binding.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 483.53, ALogP 2.7, HBA 6, HBD 1, PSA 72.92, QED 0.71
Compound (SMILES): CCCC1CC2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)CC(NC3CCOCC3OC)CC2O1
InChIKey: AJCBTVQOEURVOB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30° C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 μL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.). Blank values (buffer only) were subtracted from all values and drug treated values were compared to vehicle treated values. 1 μM cold MCP-1 was used for nonspecific binding.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.59, ALogP 3.49, HBA 6, HBD 1, PSA 72.92, QED 0.63
Compound (SMILES): COC1COCCC1NC1CC2OC(c3ccccc3)CC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: HAYLEQQXEJJTKE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30° C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 μL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.). Blank values (buffer only) were subtracted from all values and drug treated values were compared to vehicle treated values. 1 μM cold MCP-1 was used for nonspecific binding.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 545.6, ALogP 4.06, HBA 6, HBD 1, PSA 72.92, QED 0.61
Compound (SMILES): COC1COCCC1NC1CC2OC(=O)CC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: KUZMXHUSZNVZKM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30° C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 μL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.). Blank values (buffer only) were subtracted from all values and drug treated values were compared to vehicle treated values. 1 μM cold MCP-1 was used for nonspecific binding.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.49, ALogP 1.84, HBA 7, HBD 1, PSA 89.99, QED 0.65
Compound (SMILES): Cc1cccc(-n2ncc3c(=O)[nH]c(CC4CCCC4)nc32)c1C
InChIKey: PNJBMIFHRQDFQW-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition Assay: The test substances are dissolved in 100% DMSO and serially diluted to determine their in vitro effect on PDE 9A. Typically, serial dilutions from 200 uM to 1.6 uM are prepared (resulting final concentrations in the assay: 4 uM to 0.032 uM). 2 uL portions of the diluted substance solutions are introduced into the wells of microtiter plates (Isoplate; Wallac Inc., Atlanta, Ga.). Then 50 uL of a dilution of the PDE9A preparation described above are added. The dilution of the PDE9A preparation is chosen so that less than 70% of the substrate is converted during the subsequent incubation (typical dilution: 1:10000; dilution buffer: 50 mM Tris/HCl pH 7.5, 8.3 mM MgCl2, 1.7 mM EDTA, 0.2% BSA). The substrate, [8-3H] guanosine 3'-cyclic phosphate (1 uL; Amersham Pharmacia Biotech., Piscataway, N.J.) is diluted 1:2000 with assay buffer (50 mM Tris/HCl pH 7.5, 8.3 mM MgCl2, 1.7 mM EDTA) to a concentration of 0.0005 uL.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 322.41, ALogP 3.46, HBA 4, HBD 1, PSA 63.57, QED 0.8
Compound (SMILES): O=c1[nH]c(CC2CCCC2)nc2c1cnn2-c1cc(Cl)ccc1Cl
InChIKey: SGPFUGKOBZNOGC-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition Assay: The test substances are dissolved in 100% DMSO and serially diluted to determine their in vitro effect on PDE 9A. Typically, serial dilutions from 200 uM to 1.6 uM are prepared (resulting final concentrations in the assay: 4 uM to 0.032 uM). 2 uL portions of the diluted substance solutions are introduced into the wells of microtiter plates (Isoplate; Wallac Inc., Atlanta, Ga.). Then 50 uL of a dilution of the PDE9A preparation described above are added. The dilution of the PDE9A preparation is chosen so that less than 70% of the substrate is converted during the subsequent incubation (typical dilution: 1:10000; dilution buffer: 50 mM Tris/HCl pH 7.5, 8.3 mM MgCl2, 1.7 mM EDTA, 0.2% BSA). The substrate, [8-3H] guanosine 3'-cyclic phosphate (1 uL; Amersham Pharmacia Biotech., Piscataway, N.J.) is diluted 1:2000 with assay buffer (50 mM Tris/HCl pH 7.5, 8.3 mM MgCl2, 1.7 mM EDTA) to a concentration of 0.0005 uL.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 363.25, ALogP 4.15, HBA 4, HBD 1, PSA 63.57, QED 0.76
Compound (SMILES): Cc1ccccc1-n1ncc2c(=O)[nH]c(CC3CCCC3)nc21
InChIKey: OABFLEIJFRAONO-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition Assay: The test substances are dissolved in 100% DMSO and serially diluted to determine their in vitro effect on PDE 9A. Typically, serial dilutions from 200 uM to 1.6 uM are prepared (resulting final concentrations in the assay: 4 uM to 0.032 uM). 2 uL portions of the diluted substance solutions are introduced into the wells of microtiter plates (Isoplate; Wallac Inc., Atlanta, Ga.). Then 50 uL of a dilution of the PDE9A preparation described above are added. The dilution of the PDE9A preparation is chosen so that less than 70% of the substrate is converted during the subsequent incubation (typical dilution: 1:10000; dilution buffer: 50 mM Tris/HCl pH 7.5, 8.3 mM MgCl2, 1.7 mM EDTA, 0.2% BSA). The substrate, [8-3H] guanosine 3'-cyclic phosphate (1 uL; Amersham Pharmacia Biotech., Piscataway, N.J.) is diluted 1:2000 with assay buffer (50 mM Tris/HCl pH 7.5, 8.3 mM MgCl2, 1.7 mM EDTA) to a concentration of 0.0005 uL.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.39, ALogP 3.15, HBA 4, HBD 1, PSA 63.57, QED 0.81
Compound (SMILES): Cc1ccccc1-n1ncc2c(=O)[nH]c(C[C@H]3CCCC[C@@H]3O)nc21
InChIKey: CJBNXXQVZJWCPP-CJNGLKHVSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition Assay: The test substances are dissolved in 100% DMSO and serially diluted to determine their in vitro effect on PDE 9A. Typically, serial dilutions from 200 uM to 1.6 uM are prepared (resulting final concentrations in the assay: 4 uM to 0.032 uM). 2 uL portions of the diluted substance solutions are introduced into the wells of microtiter plates (Isoplate; Wallac Inc., Atlanta, Ga.). Then 50 uL of a dilution of the PDE9A preparation described above are added. The dilution of the PDE9A preparation is chosen so that less than 70% of the substrate is converted during the subsequent incubation (typical dilution: 1:10000; dilution buffer: 50 mM Tris/HCl pH 7.5, 8.3 mM MgCl2, 1.7 mM EDTA, 0.2% BSA). The substrate, [8-3H] guanosine 3'-cyclic phosphate (1 uL; Amersham Pharmacia Biotech., Piscataway, N.J.) is diluted 1:2000 with assay buffer (50 mM Tris/HCl pH 7.5, 8.3 mM MgCl2, 1.7 mM EDTA) to a concentration of 0.0005 uL.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 338.41, ALogP 2.51, HBA 5, HBD 2, PSA 83.8, QED 0.77
Compound (SMILES): Cc1ccncc1-n1ncc2c(=O)[nH]c(CC3CCCC3)nc21
InChIKey: CSSBJHAXEMZWQF-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition Assay: The test substances are dissolved in 100% DMSO and serially diluted to determine their in vitro effect on PDE 9A. Typically, serial dilutions from 200 uM to 1.6 uM are prepared (resulting final concentrations in the assay: 4 uM to 0.032 uM). 2 uL portions of the diluted substance solutions are introduced into the wells of microtiter plates (Isoplate; Wallac Inc., Atlanta, Ga.). Then 50 uL of a dilution of the PDE9A preparation described above are added. The dilution of the PDE9A preparation is chosen so that less than 70% of the substrate is converted during the subsequent incubation (typical dilution: 1:10000; dilution buffer: 50 mM Tris/HCl pH 7.5, 8.3 mM MgCl2, 1.7 mM EDTA, 0.2% BSA). The substrate, [8-3H] guanosine 3'-cyclic phosphate (1 uL; Amersham Pharmacia Biotech., Piscataway, N.J.) is diluted 1:2000 with assay buffer (50 mM Tris/HCl pH 7.5, 8.3 mM MgCl2, 1.7 mM EDTA) to a concentration of 0.0005 uL.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 309.37, ALogP 2.54, HBA 5, HBD 1, PSA 76.46, QED 0.81
Compound (SMILES): CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F
InChIKey: FFPXPXOAFQCNBS-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Mus musculus
UniProt: O70628
Assay: Displacement of [8-3H]-cGMP from recombinant mouse PDE9A expressed in baculovirus infected Sf9 insect cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 356.74, ALogP 3.5, HBA 4, HBD 1, PSA 63.57, QED 0.78
Compound (SMILES): CCC(C)Cc1nc2c(cnn2-c2cnccc2C)c(=O)[nH]1
InChIKey: IRBADCUDGQOSMU-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition Assay: The test substances are dissolved in 100% DMSO and serially diluted to determine their in vitro effect on PDE 9A. Typically, serial dilutions from 200 uM to 1.6 uM are prepared (resulting final concentrations in the assay: 4 uM to 0.032 uM). 2 uL portions of the diluted substance solutions are introduced into the wells of microtiter plates (Isoplate; Wallac Inc., Atlanta, Ga.). Then 50 uL of a dilution of the PDE9A preparation described above are added. The dilution of the PDE9A preparation is chosen so that less than 70% of the substrate is converted during the subsequent incubation (typical dilution: 1:10000; dilution buffer: 50 mM Tris/HCl pH 7.5, 8.3 mM MgCl2, 1.7 mM EDTA, 0.2% BSA). The substrate, [8-3H] guanosine 3'-cyclic phosphate (1 uL; Amersham Pharmacia Biotech., Piscataway, N.J.) is diluted 1:2000 with assay buffer (50 mM Tris/HCl pH 7.5, 8.3 mM MgCl2, 1.7 mM EDTA) to a concentration of 0.0005 uL.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 297.36, ALogP 2.4, HBA 5, HBD 1, PSA 76.46, QED 0.8
Compound (SMILES): [C-]#[N+]c1c[nH]c2ccnc(Oc3ccc(-c4c(C)ncnc4C)c(C)c3)c12
InChIKey: VFOYYAPDHPQYPC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 355.4, ALogP 5.29, HBA 4, HBD 1, PSA 68.05, QED 0.51
Compound (SMILES): Cc1n[nH]c(=O)c(C)c1-c1ccc(Oc2nccc3n[nH]c(C)c23)cc1
InChIKey: ZDUQOJFFIZZYNL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 347.38, ALogP 3.43, HBA 5, HBD 2, PSA 96.55, QED 0.59
Compound (SMILES): Cc1cc2n[nH]cc2c(Oc2ccc(-c3c(C)n[nH]c(=O)c3C)cc2)n1
InChIKey: LAZPSNDQJDSUCY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 347.38, ALogP 3.43, HBA 5, HBD 2, PSA 96.55, QED 0.59
Compound (SMILES): COc1cnc(Oc2ccc(-c3c(C)n[nH]c(=O)c3C)cc2)c2c[nH]nc12
InChIKey: NNOVSELDVWYHRR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 363.38, ALogP 3.13, HBA 6, HBD 2, PSA 105.78, QED 0.58
Compound (SMILES): Cc1ncnc(C)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1F
InChIKey: LKTBXWQYZLJCQS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 334.35, ALogP 4.57, HBA 4, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)cnn1C
InChIKey: CJNHFMYHZMUVFX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 318.38, ALogP 4.37, HBA 4, HBD 1, PSA 55.73, QED 0.61
Compound (SMILES): Cc1cc(Oc2nccc3n[nH]cc23)ccc1-c1c(C)n[nH]c(=O)c1C
InChIKey: PIUUIDSDLRNXHH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 9.76 nM (pChEMBL 8.010000228881836)
Descriptors: MW 347.38, ALogP 3.43, HBA 5, HBD 2, PSA 96.55, QED 0.59
Compound (SMILES): Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)ncnc1C
InChIKey: HWGQUNOVZPPSHN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 330.39, ALogP 4.74, HBA 4, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): Cc1cc(Oc2nccc3n[nH]cc23)ccc1-c1c(C)ncnc1C
InChIKey: IDIUJOHYYBNCPC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 331.38, ALogP 4.13, HBA 5, HBD 1, PSA 76.58, QED 0.61
Compound (SMILES): Cc1n[nH]c(=O)c(C)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1
InChIKey: AXKVXMQBTFXAGJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 332.36, ALogP 3.72, HBA 4, HBD 2, PSA 83.66, QED 0.6
Compound (SMILES): Cc1cc(Oc2nccc3n[nH]cc23)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
InChIKey: XPMQHFCRHLGQEA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 363.38, ALogP 2.42, HBA 6, HBD 2, PSA 105.66, QED 0.58
Compound (SMILES): Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)n[nH]c(=O)c1C
InChIKey: MGVBAXYGKWRCMP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 346.39, ALogP 4.03, HBA 4, HBD 2, PSA 83.66, QED 0.59
Compound (SMILES): Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)cnnc1C
InChIKey: MALHABMOQNARDN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 330.39, ALogP 4.74, HBA 4, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): Cc1cc(Oc2nccc3n[nH]cc23)ccc1-c1c(C)nc[n+]([O-])c1C
InChIKey: FBMMPHUNZKZZHE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 347.38, ALogP 3.37, HBA 5, HBD 1, PSA 90.63, QED 0.45
Compound (SMILES): Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)ncc2nccn12
InChIKey: JSXXQQZDLULYBH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 7.98 nM (pChEMBL 8.100000381469727)
Descriptors: MW 355.4, ALogP 4.68, HBA 5, HBD 1, PSA 68.1, QED 0.51
Compound (SMILES): Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1cncc2nccn12
InChIKey: PVVBCXSBWJYCRS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 97.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 341.37, ALogP 4.37, HBA 5, HBD 1, PSA 68.1, QED 0.53
Compound (SMILES): Cc1ncnc(C#N)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1F
InChIKey: JETGOKIKQCGGMN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 345.34, ALogP 4.13, HBA 5, HBD 1, PSA 87.48, QED 0.6
Compound (SMILES): Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)ncnc1C#N
InChIKey: AWDPOYJGTNBQTC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 341.37, ALogP 4.3, HBA 5, HBD 1, PSA 87.48, QED 0.6
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3[nH]ccc23)cc1F
InChIKey: BYPSSCOWKGYPDI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 359.36, ALogP 4.51, HBA 5, HBD 1, PSA 68.1, QED 0.51
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3[nH]ccc23)cc1
InChIKey: XMVFWKXNUJLUSE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 341.37, ALogP 4.37, HBA 5, HBD 1, PSA 68.1, QED 0.53
Compound (SMILES): Cc1ncnc(C)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1
InChIKey: RRKNIMHJKPRZOI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 316.36, ALogP 4.43, HBA 4, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1ncnc(C)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1C#N
InChIKey: IDEFBALKKQKLHQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 341.37, ALogP 4.3, HBA 5, HBD 1, PSA 87.48, QED 0.6
Compound (SMILES): Cc1ncnc(C)c1-c1cc(F)c(Oc2nccc3[nH]ccc23)cc1F
InChIKey: YSTXMWVIWWKMQN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 352.34, ALogP 4.71, HBA 4, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ncnc(C)c1-c1ccc(Oc2nccc3[nH]ccc23)c(F)c1F
InChIKey: GJTYTYLNEKAWDJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 352.34, ALogP 4.71, HBA 4, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ncnc(C)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1Cl
InChIKey: LRIKQAGJPVUYIE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 9.84 nM (pChEMBL 8.010000228881836)
Descriptors: MW 350.81, ALogP 5.08, HBA 4, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): Cc1ncnc(N2CC(F)C2)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1F
InChIKey: CFRREJQRARCNGC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Receptor Binding Assay: The affinity of the compounds described herein was determined by competition binding assays similar to those described in Ryman-Rasmussen et al., Differential activation of adenylate cyclase and receptor internalization by novel dopamine D1 receptor agonists, Molecular Pharmacology 68(4):1039-1048 (2005). This radioligand binding assay used [3H]-SCH23390, a radiolabeled D1 ligand, to evaluate the ability of a test compound to compete with the radioligand when binding to a D1 receptor. D1 binding assays were performed using over-expressing LTK human cell lines. To determine basic assay parameters, ligand concentrations were determined from saturation binding studies where the Kd for [3H]-SCH23390 was found to be 1.3 nM. From tissue concentration curve studies, the optimal amount of tissue was determined to be 1.75 mg/mL per 96 well plate using 0.5 nM of [3H]-SCH23390. These ligand and tissue concentrations were used in time course studies to determine linearity and equilibrium condition.
Measurement: Ki = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 393.4, ALogP 4.42, HBA 5, HBD 1, PSA 66.93, QED 0.56