lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)c1cccnc1Oc1ccc(-c2c(C)c(=O)[nH]c(=O)n2C)c(C)c1
InChIKey: JVMQSSLFWZAMND-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 363.42, ALogP 3.58, HBA 5, HBD 1, PSA 76.98, QED 0.77
Compound (SMILES): Cc1cc(Oc2ncccc2C(C)C)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
InChIKey: MCWWJRPEBFJQRT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 365.43, ALogP 3.67, HBA 5, HBD 1, PSA 76.98, QED 0.77
Compound (SMILES): Cc1cc(Oc2cc(C3CC3)ccn2)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
InChIKey: HKLDEBNOMBAWRJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.42, ALogP 3.42, HBA 5, HBD 1, PSA 76.98, QED 0.77
Compound (SMILES): Cc1cc(Oc2ncccc2O)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
InChIKey: YEIFIKANSHBAMX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 339.35, ALogP 2.25, HBA 6, HBD 2, PSA 97.21, QED 0.76
Compound (SMILES): Cc1cc(Oc2nccc(C)c2Cl)ccc1-c1c(C)n[nH]c(=O)c1C
InChIKey: FXRLAKJQBKPNBZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 5.41 nM (pChEMBL 8.270000457763672)
Descriptors: MW 355.83, ALogP 4.51, HBA 4, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): COc1cc(Oc2ccc(-c3c(C)c(=O)[nH]c(=O)n3C)c(C)c2)ncc1C
InChIKey: FLZXIWHLBWLUQT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 367.41, ALogP 2.86, HBA 6, HBD 1, PSA 86.21, QED 0.77
Compound (SMILES): Cc1cc(Oc2ncccc2Br)ccc1-c1c(C)n[nH]c(=O)c1C
InChIKey: MBRRBUADDJHLJS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 386.25, ALogP 4.31, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): Cc1c(-c2ccc(Oc3ncccc3Cl)cc2)n(C)c(=O)[nH]c1=O
InChIKey: WEALNXIAZDRFAR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 343.77, ALogP 2.89, HBA 5, HBD 1, PSA 76.98, QED 0.79
Compound (SMILES): Cc1cc(Oc2ncccc2OC(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
InChIKey: ZXIPVZWZRQCIRW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 389.36, ALogP 3.15, HBA 6, HBD 1, PSA 86.21, QED 0.72
Compound (SMILES): Cc1cc(Oc2ncccc2C2CC2)ccc1-c1c(C)n[nH]c(=O)c1C
InChIKey: RYNBYOQGSRBPKZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 7.66 nM (pChEMBL 8.119999885559082)
Descriptors: MW 347.42, ALogP 4.43, HBA 4, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): CCc1c(-c2ccc(Oc3ncccc3C(F)F)cc2C)n(C)c(=O)[nH]c1=O
InChIKey: CWXYNPWPCSFSPW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 387.39, ALogP 3.74, HBA 5, HBD 1, PSA 76.98, QED 0.72
Compound (SMILES): Cc1cc(Oc2ncccc2I)ccc1-c1c(C)n[nH]c(=O)c1C
InChIKey: BEHRQFIFDLUGTM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 0.571 nM (pChEMBL 9.239999771118164)
Descriptors: MW 433.25, ALogP 4.15, HBA 4, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): Cc1cc(Oc2ncccc2C2COC2)ccc1-c1c(C)n[nH]c(=O)c1C
InChIKey: SHBSJIPRARIGNZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 363.42, ALogP 3.66, HBA 5, HBD 1, PSA 77.1, QED 0.77
Compound (SMILES): Cc1cc(Oc2nccc(C)c2OC(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
InChIKey: MLJZPFZPSUEOMD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 403.39, ALogP 3.45, HBA 6, HBD 1, PSA 86.21, QED 0.71
Compound (SMILES): Cc1cc(Oc2ncccc2OC(F)(F)F)ccc1-c1c(C)n[nH]c(=O)c1C
InChIKey: GUXWGZYSBYEWPF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 391.35, ALogP 4.45, HBA 5, HBD 1, PSA 77.1, QED 0.71
Compound (SMILES): Cc1cc(Oc2ncccc2OC(F)(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
InChIKey: UCWIFEACGAODMK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 407.35, ALogP 3.44, HBA 6, HBD 1, PSA 86.21, QED 0.72
Compound (SMILES): Cc1c(-c2ccc(Oc3ncccc3OC(F)F)cc2)n(C)c(=O)[nH]c1=O
InChIKey: OMWKYRHUGPLHEF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.33, ALogP 2.84, HBA 6, HBD 1, PSA 86.21, QED 0.74
Compound (SMILES): Cc1cc(Oc2ncccc2Cl)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
InChIKey: RAYDNTSRMZWXNU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 9.33 nM (pChEMBL 8.029999732971191)
Descriptors: MW 357.8, ALogP 3.2, HBA 5, HBD 1, PSA 76.98, QED 0.78
Compound (SMILES): Cc1c(-c2ccc(Oc3ncccc3C(F)F)cc2C#N)n(C)c(=O)[nH]c1=O
InChIKey: VIQFBPZKOLMRGK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 384.34, ALogP 3.05, HBA 6, HBD 1, PSA 100.77, QED 0.75
Compound (SMILES): Cc1cc(Oc2ncccc2Cl)ccc1-c1c(C)n[nH]c(=O)c1C
InChIKey: YVEFCGJFNRSVAM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 341.8, ALogP 4.2, HBA 4, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): Cc1cc(Oc2ncccc2OC(F)F)ccc1-c1c(C)n[nH]c(=O)c1C
InChIKey: AACCYDBZWAOEIL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 373.36, ALogP 4.15, HBA 5, HBD 1, PSA 77.1, QED 0.73
Compound (SMILES): Cc1cc(Oc2ncccc2C(N)=O)ccc1-c1c(C)n[nH]c(=O)c1C
InChIKey: NVZLTQCXIVYYJH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 350.38, ALogP 2.65, HBA 5, HBD 2, PSA 110.96, QED 0.75
Compound (SMILES): COC(=O)c1cccnc1Oc1ccc(-c2c(C)n[nH]c(=O)c2C)c(C)c1
InChIKey: WDEOTWZFUPGOEK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 365.39, ALogP 3.34, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): COc1ccnc(Oc2ccc(-c3c(C)n[nH]c(=O)c3C)c(C)c2)c1C
InChIKey: AMWVMPZDMQEAGC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 351.41, ALogP 3.87, HBA 5, HBD 1, PSA 77.1, QED 0.77
Compound (SMILES): Cc1cc(Oc2nccc(C)c2C(F)(F)F)ccc1-c1c(C)n[nH]c(=O)c1C
InChIKey: QSHYWKPGESDBNE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.38, ALogP 4.88, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): COc1ccnc(Oc2ccc(-c3c(C)n[nH]c(=O)c3C)c(C)c2)c1C(F)F
InChIKey: IHICTSGISSMJDY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 387.39, ALogP 4.5, HBA 5, HBD 1, PSA 77.1, QED 0.7
Compound (SMILES): COc1ccnc(Oc2ccc(-c3c(C)n[nH]c(=O)c3C)c(C)c2)c1C(F)(F)F
InChIKey: VADRFUYAPWTJKD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 405.38, ALogP 4.58, HBA 5, HBD 1, PSA 77.1, QED 0.69
Compound (SMILES): Cc1cc(Oc2ncccc2C(F)(F)F)ccc1-c1c(C)n[nH]c(=O)c1C
InChIKey: NZTUNCYSFXUEKA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 375.35, ALogP 4.57, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): Cc1ccnc(Oc2ccc(-c3c(C)n[nH]c(=O)c3C)cc2)c1
InChIKey: WRFNHKAKDQSVFN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 307.35, ALogP 3.55, HBA 4, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): Cc1cc(Sc2ncccc2C(F)(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C
InChIKey: OETVNTJECPYHLE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.42, ALogP 3.92, HBA 5, HBD 1, PSA 67.75, QED 0.71
Compound (SMILES): Cc1c(-c2ccc(Oc3ncccc3C3CC3)cc2)n(C)c(=O)[nH]c1=O
InChIKey: DCTVJVZWYNICPB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 349.39, ALogP 3.11, HBA 5, HBD 1, PSA 76.98, QED 0.79
Compound (SMILES): Cc1cc(Oc2ncc(F)cc2C)ccc1-c1c(C)n[nH]c(=O)c1C
InChIKey: PMKLNTYQNPDPHG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 339.37, ALogP 4, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): Cc1cc(Oc2ncccc2C2CC2)ccc1-c1c(C)ncc(=O)n1C
InChIKey: GNOKTYDQPLHTGK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 347.42, ALogP 4.13, HBA 5, HBD 0, PSA 57.01, QED 0.71
Compound (SMILES): Cc1cc(Oc2ncc(Cl)c(C)c2Cl)ccc1-c1c(C)ncc(=O)n1C
InChIKey: ZMMBEOIWRDXTMH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 390.27, ALogP 4.87, HBA 5, HBD 0, PSA 57.01, QED 0.64
Compound (SMILES): Cc1cc(Oc2nccc(C)c2Cl)ccc1-c1c(C)ncc(=O)n1C
InChIKey: KCUPPAZXYZEBGP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 355.83, ALogP 4.21, HBA 5, HBD 0, PSA 57.01, QED 0.71
Compound (SMILES): Cc1cc(Oc2ncccc2Cl)ccc1-c1c(C)ncc(=O)n1C
InChIKey: BJQLQUAXCPKNQA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 341.8, ALogP 3.9, HBA 5, HBD 0, PSA 57.01, QED 0.72
Compound (SMILES): Cc1cc(Oc2ncccc2OC(F)F)ccc1-c1c(C)ncc(=O)n1C
InChIKey: IVYPKTLOXADZFD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Competition 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.
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 373.36, ALogP 3.85, HBA 6, HBD 0, PSA 66.24, QED 0.68