lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)ncc(=O)n1C
InChIKey: MEPLNFVCJZPSHZ-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 = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 346.39, ALogP 3.73, HBA 5, HBD 1, PSA 72.8, QED 0.61
Compound (SMILES): Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1cn[nH]c(=O)c1C
InChIKey: HHOPVIWFAOYGJI-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 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 332.36, ALogP 3.72, HBA 4, HBD 2, PSA 83.66, QED 0.6
Compound (SMILES): Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1cc(=O)[nH]nc1C
InChIKey: TZFUEBAKWXEESX-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 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 332.36, ALogP 3.72, HBA 4, HBD 2, PSA 83.66, QED 0.6
Compound (SMILES): Cc1cc(Oc2nccc3n[nH]cc23)ccc1-n1c(C)nc2cnccc21
InChIKey: AKZQNAADLLXBOU-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 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 356.39, ALogP 4.1, HBA 6, HBD 1, PSA 81.51, QED 0.53
Compound (SMILES): Cc1cc(Oc2nccc3n[nH]cc23)ccc1-c1cc(=O)[nH]nc1C
InChIKey: IZPVREUFRMXCAY-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 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 333.35, ALogP 3.12, HBA 5, HBD 2, PSA 96.55, QED 0.6
Compound (SMILES): Cc1ncnc(C)c1-c1ccc(Oc2nccc3n[nH]cc23)cc1F
InChIKey: SQOCMDWATFLNNW-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 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 335.34, ALogP 3.96, HBA 5, HBD 1, PSA 76.58, QED 0.61
Compound (SMILES): COc1cc(Oc2nccc3n[nH]cc23)ccc1-c1c(C)ncnc1C
InChIKey: YDFLHGSVGMBJJD-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 347.38, ALogP 3.83, HBA 6, HBD 1, PSA 85.81, QED 0.6
Compound (SMILES): Cc1ncnc(C)c1-c1ccc(Oc2nccc3n[nH]cc23)cc1C#N
InChIKey: WHWVWZUWLHWXTF-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 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 342.36, ALogP 3.7, HBA 6, HBD 1, PSA 100.37, QED 0.61
Compound (SMILES): Cc1ncnc(C#N)c1-c1ccc(Oc2nccc3n[nH]cc23)cc1F
InChIKey: BRIXMPWOMUPMOD-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 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 346.33, ALogP 3.53, HBA 6, HBD 1, PSA 100.37, QED 0.61
Compound (SMILES): Cc1cc(Oc2nccc3n[nH]cc23)c(F)cc1-c1c(C)ncnc1C
InChIKey: QHRCQFPLQLUIEV-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 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 349.37, ALogP 4.27, HBA 5, HBD 1, PSA 76.58, QED 0.6
Compound (SMILES): Cc1ncnc(C)c1-c1ccc(Oc2nccc3n[nH]cc23)cc1Cl
InChIKey: ARHFECFMOBQKGB-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 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 351.8, ALogP 4.48, HBA 5, HBD 1, PSA 76.58, QED 0.59
Compound (SMILES): Cc1ncnc(C)c1-c1ccc(Oc2nccc3n[nH]cc23)cc1
InChIKey: SROVCPUTSJIWJD-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 317.35, ALogP 3.82, HBA 5, HBD 1, PSA 76.58, QED 0.62
Compound (SMILES): Cc1cc(Oc2nccc3n[nH]cc23)ccc1-c1c(C)ncc(=O)n1C
InChIKey: PDMYGISUMGVGJZ-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 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 347.38, ALogP 3.13, HBA 6, HBD 1, PSA 85.69, QED 0.62
Compound (SMILES): Cc1n[nH]c(=O)c(C)c1-c1ccc(Oc2nccc3n[nH]cc23)cc1
InChIKey: MNQHYPAYGGYPKE-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 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 333.35, ALogP 3.12, HBA 5, HBD 2, PSA 96.55, QED 0.6
Compound (SMILES): Cc1cc(Oc2nccc3n[nH]cc23)ccc1-c1cn[nH]c(=O)c1C
InChIKey: KISVOEUMXOCJPD-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 333.35, ALogP 3.12, HBA 5, HBD 2, PSA 96.55, QED 0.6
Compound (SMILES): Cc1c(-c2ccc(Oc3nccc4n[nH]cc34)cc2)n(C)c(=O)[nH]c1=O
InChIKey: OFPHQGGHTJZGKJ-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 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 349.35, ALogP 2.11, HBA 6, HBD 2, PSA 105.66, QED 0.59
Compound (SMILES): C[C@@H](Cc1c(F)c(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(C1CCN(C)CC1)C3=O
InChIKey: FOLXFWBVNHRGIV-AWEZNQCLSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: In Vitro Kinase Activity Assay: Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted with Kinase Buffer (50 mM HEPES, pH 7.5, 1 mM EGTA, 10 mM MgCl2, 0.01% Tween-20, and 2 mM DTT, added fresh) to 4x the final concentration. The final curve included 11 concentrations (10-11 to 10-5 M) plus negative control DMSO tested in triplicate.Kinase and ATP concentrations necessary for optimal activity were determined in separate experiments. (Table 2). Briefly, increasing concentrations of kinase were incubated in a fixed concentration of ATP (200 uM) in Kinase Buffer to determine maximal activity at various time points (30-120 min). The concentration of kinase that resulted in maximal activity with the shortest incubation time was then incubated in Kinase Buffer with increasing concentrations of ATP.
Measurement: IC50 = 5.977 nM (pChEMBL 8.220000267028809)
Descriptors: MW 568.58, ALogP 4.57, HBA 5, HBD 3, PSA 97.12, QED 0.23
Compound (SMILES): C[C@@H](Cc1c(F)c(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(CCN(C)C)C3=O
InChIKey: DPMQHTABGLRCQK-LBPRGKRZSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: In Vitro Kinase Activity Assay: Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted with Kinase Buffer (50 mM HEPES, pH 7.5, 1 mM EGTA, 10 mM MgCl2, 0.01% Tween-20, and 2 mM DTT, added fresh) to 4x the final concentration. The final curve included 11 concentrations (10-11 to 10-5 M) plus negative control DMSO tested in triplicate.Kinase and ATP concentrations necessary for optimal activity were determined in separate experiments. (Table 2). Briefly, increasing concentrations of kinase were incubated in a fixed concentration of ATP (200 uM) in Kinase Buffer to determine maximal activity at various time points (30-120 min). The concentration of kinase that resulted in maximal activity with the shortest incubation time was then incubated in Kinase Buffer with increasing concentrations of ATP.
Measurement: IC50 = 25.82 nM (pChEMBL 7.590000152587891)
Descriptors: MW 556.52, ALogP 3.68, HBA 6, HBD 3, PSA 114.19, QED 0.17
Compound (SMILES): C[C@@H](Cc1c(F)c(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN(C)C)C3=O
InChIKey: LRJJEMRURFIKDD-ZDUSSCGKSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: In Vitro Kinase Activity Assay: Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted with Kinase Buffer (50 mM HEPES, pH 7.5, 1 mM EGTA, 10 mM MgCl2, 0.01% Tween-20, and 2 mM DTT, added fresh) to 4x the final concentration. The final curve included 11 concentrations (10-11 to 10-5 M) plus negative control DMSO tested in triplicate.Kinase and ATP concentrations necessary for optimal activity were determined in separate experiments. (Table 2). Briefly, increasing concentrations of kinase were incubated in a fixed concentration of ATP (200 uM) in Kinase Buffer to determine maximal activity at various time points (30-120 min). The concentration of kinase that resulted in maximal activity with the shortest incubation time was then incubated in Kinase Buffer with increasing concentrations of ATP.
Measurement: IC50 = 3.527 nM (pChEMBL 8.449999809265137)
Descriptors: MW 542.54, ALogP 4.04, HBA 5, HBD 3, PSA 97.12, QED 0.23
Compound (SMILES): CC(Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(C1CCN(C)CC1)C3=O
InChIKey: UDXFCKQHYWOCHB-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: In Vitro Kinase Activity Assay: Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted with Kinase Buffer (50 mM HEPES, pH 7.5, 1 mM EGTA, 10 mM MgCl2, 0.01% Tween-20, and 2 mM DTT, added fresh) to 4x the final concentration. The final curve included 11 concentrations (10-11 to 10-5 M) plus negative control DMSO tested in triplicate.Kinase and ATP concentrations necessary for optimal activity were determined in separate experiments. (Table 2). Briefly, increasing concentrations of kinase were incubated in a fixed concentration of ATP (200 uM) in Kinase Buffer to determine maximal activity at various time points (30-120 min). The concentration of kinase that resulted in maximal activity with the shortest incubation time was then incubated in Kinase Buffer with increasing concentrations of ATP.
Measurement: IC50 = 15.11 nM (pChEMBL 7.820000171661377)
Descriptors: MW 546.58, ALogP 3.93, HBA 6, HBD 3, PSA 114.19, QED 0.32
Compound (SMILES): C[C@@H](Cc1c(F)c(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(c1cccnc1)C3=O
InChIKey: WOKJIIMDDCFJJH-LBPRGKRZSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: In Vitro Kinase Activity Assay: Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted with Kinase Buffer (50 mM HEPES, pH 7.5, 1 mM EGTA, 10 mM MgCl2, 0.01% Tween-20, and 2 mM DTT, added fresh) to 4x the final concentration. The final curve included 11 concentrations (10-11 to 10-5 M) plus negative control DMSO tested in triplicate.Kinase and ATP concentrations necessary for optimal activity were determined in separate experiments. (Table 2). Briefly, increasing concentrations of kinase were incubated in a fixed concentration of ATP (200 uM) in Kinase Buffer to determine maximal activity at various time points (30-120 min). The concentration of kinase that resulted in maximal activity with the shortest incubation time was then incubated in Kinase Buffer with increasing concentrations of ATP.
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 562.48, ALogP 4.71, HBA 6, HBD 3, PSA 123.84, QED 0.16
Compound (SMILES): C[C@@H](Cc1c(F)c(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(O)N(c1cccnc1)C3=O
InChIKey: LKQSELSKVLDVHG-JHQHAWHRSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Kinase Activity Assay: Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted with Kinase Buffer (50 mM HEPES, pH 7.5, 1 mM EGTA, 10 mM MgCl2, 0.01% Tween-20, and 2 mM DTT, added fresh) to 4x the final concentration. The final curve included 11 concentrations (10-11 to 10-5 M) plus negative control DMSO tested in triplicate.Kinase and ATP concentrations necessary for optimal activity were determined in separate experiments. (Table 2). Briefly, increasing concentrations of kinase were incubated in a fixed concentration of ATP (200 uM) in Kinase Buffer to determine maximal activity at various time points (30-120 min). The concentration of kinase that resulted in maximal activity with the shortest incubation time was then incubated in Kinase Buffer with increasing concentrations of ATP.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 564.5, ALogP 4.56, HBA 6, HBD 4, PSA 127, QED 0.18
Compound (SMILES): COC1c2cc3[nH]c(-c4c(NC(C)Cc5c(F)c(F)cc(F)c5F)cc[nH]c4=O)nc3cc2C(=O)N1c1cccnc1
InChIKey: MSDSJOCXJMWGST-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Kinase Activity Assay: Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted with Kinase Buffer (50 mM HEPES, pH 7.5, 1 mM EGTA, 10 mM MgCl2, 0.01% Tween-20, and 2 mM DTT, added fresh) to 4x the final concentration. The final curve included 11 concentrations (10-11 to 10-5 M) plus negative control DMSO tested in triplicate.Kinase and ATP concentrations necessary for optimal activity were determined in separate experiments. (Table 2). Briefly, increasing concentrations of kinase were incubated in a fixed concentration of ATP (200 uM) in Kinase Buffer to determine maximal activity at various time points (30-120 min). The concentration of kinase that resulted in maximal activity with the shortest incubation time was then incubated in Kinase Buffer with increasing concentrations of ATP.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.53, ALogP 5.22, HBA 6, HBD 3, PSA 116, QED 0.18
Compound (SMILES): C[C@@H](Cc1c(F)c(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(c1ccc(F)nc1)C3=O
InChIKey: ZHMHFNQYAWVRJM-NSHDSACASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Kinase Activity Assay: Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted with Kinase Buffer (50 mM HEPES, pH 7.5, 1 mM EGTA, 10 mM MgCl2, 0.01% Tween-20, and 2 mM DTT, added fresh) to 4x the final concentration. The final curve included 11 concentrations (10-11 to 10-5 M) plus negative control DMSO tested in triplicate.Kinase and ATP concentrations necessary for optimal activity were determined in separate experiments. (Table 2). Briefly, increasing concentrations of kinase were incubated in a fixed concentration of ATP (200 uM) in Kinase Buffer to determine maximal activity at various time points (30-120 min). The concentration of kinase that resulted in maximal activity with the shortest incubation time was then incubated in Kinase Buffer with increasing concentrations of ATP.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.47, ALogP 4.85, HBA 6, HBD 3, PSA 123.84, QED 0.11
Compound (SMILES): CC(Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(CCN(C)C)C3=O
InChIKey: NQAMVBJCWLPNJI-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: In Vitro Kinase Activity Assay: Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted with Kinase Buffer (50 mM HEPES, pH 7.5, 1 mM EGTA, 10 mM MgCl2, 0.01% Tween-20, and 2 mM DTT, added fresh) to 4x the final concentration. The final curve included 11 concentrations (10-11 to 10-5 M) plus negative control DMSO tested in triplicate.Kinase and ATP concentrations necessary for optimal activity were determined in separate experiments. (Table 2). Briefly, increasing concentrations of kinase were incubated in a fixed concentration of ATP (200 uM) in Kinase Buffer to determine maximal activity at various time points (30-120 min). The concentration of kinase that resulted in maximal activity with the shortest incubation time was then incubated in Kinase Buffer with increasing concentrations of ATP.
Measurement: IC50 = 38.86 nM (pChEMBL 7.409999847412109)
Descriptors: MW 520.54, ALogP 3.4, HBA 6, HBD 3, PSA 114.19, QED 0.31
Compound (SMILES): CC(Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(CCN(C)C)C3
InChIKey: BNPMMVDYMYENIM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: In Vitro Kinase Activity Assay: Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted with Kinase Buffer (50 mM HEPES, pH 7.5, 1 mM EGTA, 10 mM MgCl2, 0.01% Tween-20, and 2 mM DTT, added fresh) to 4x the final concentration. The final curve included 11 concentrations (10-11 to 10-5 M) plus negative control DMSO tested in triplicate.Kinase and ATP concentrations necessary for optimal activity were determined in separate experiments. (Table 2). Briefly, increasing concentrations of kinase were incubated in a fixed concentration of ATP (200 uM) in Kinase Buffer to determine maximal activity at various time points (30-120 min). The concentration of kinase that resulted in maximal activity with the shortest incubation time was then incubated in Kinase Buffer with increasing concentrations of ATP.
Measurement: IC50 = 13.07 nM (pChEMBL 7.880000114440918)
Descriptors: MW 506.56, ALogP 3.76, HBA 5, HBD 3, PSA 97.12, QED 0.34
Compound (SMILES): Cc1c2c(cc3nc(-c4c(NC(C)Cc5c(F)c(F)cc(F)c5F)cc[nH]c4=O)[nH]c13)CN(C1CCN(C)CC1)C2=O
InChIKey: XBJCMGUGQRINQY-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: In Vitro Kinase Activity Assay: Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted with Kinase Buffer (50 mM HEPES, pH 7.5, 1 mM EGTA, 10 mM MgCl2, 0.01% Tween-20, and 2 mM DTT, added fresh) to 4x the final concentration. The final curve included 11 concentrations (10-11 to 10-5 M) plus negative control DMSO tested in triplicate.Kinase and ATP concentrations necessary for optimal activity were determined in separate experiments. (Table 2). Briefly, increasing concentrations of kinase were incubated in a fixed concentration of ATP (200 uM) in Kinase Buffer to determine maximal activity at various time points (30-120 min). The concentration of kinase that resulted in maximal activity with the shortest incubation time was then incubated in Kinase Buffer with increasing concentrations of ATP.
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 582.6, ALogP 4.88, HBA 5, HBD 3, PSA 97.12, QED 0.22
Compound (SMILES): Cc1c2c(cc3[nH]c(-c4c(NC(C)Cc5c(F)c(F)cc(F)c5F)cc[nH]c4=O)nc13)C(=O)N(C1CCN(C)CC1)C2
InChIKey: ZUSOUYHYDDCGIC-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: In Vitro Kinase Activity Assay: Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted with Kinase Buffer (50 mM HEPES, pH 7.5, 1 mM EGTA, 10 mM MgCl2, 0.01% Tween-20, and 2 mM DTT, added fresh) to 4x the final concentration. The final curve included 11 concentrations (10-11 to 10-5 M) plus negative control DMSO tested in triplicate.Kinase and ATP concentrations necessary for optimal activity were determined in separate experiments. (Table 2). Briefly, increasing concentrations of kinase were incubated in a fixed concentration of ATP (200 uM) in Kinase Buffer to determine maximal activity at various time points (30-120 min). The concentration of kinase that resulted in maximal activity with the shortest incubation time was then incubated in Kinase Buffer with increasing concentrations of ATP.
Measurement: IC50 = 14.59 nM (pChEMBL 7.840000152587891)
Descriptors: MW 582.6, ALogP 4.88, HBA 5, HBD 3, PSA 97.12, QED 0.22
Compound (SMILES): Cc1c2c(cc3[nH]c(-c4c(NC(C)Cc5c(F)c(F)cc(F)c5F)cc[nH]c4=O)nc13)C(=O)N(C1CCN(C)CC1)C2=O
InChIKey: XJJRMHCHDJFIHQ-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: In Vitro Kinase Activity Assay: Compounds to be tested were dissolved in 100% DMSO in a range of concentrations from 10-8 to 10-3 M including negative control (DMSO), then diluted with Kinase Buffer (50 mM HEPES, pH 7.5, 1 mM EGTA, 10 mM MgCl2, 0.01% Tween-20, and 2 mM DTT, added fresh) to 4x the final concentration. The final curve included 11 concentrations (10-11 to 10-5 M) plus negative control DMSO tested in triplicate.Kinase and ATP concentrations necessary for optimal activity were determined in separate experiments. (Table 2). Briefly, increasing concentrations of kinase were incubated in a fixed concentration of ATP (200 uM) in Kinase Buffer to determine maximal activity at various time points (30-120 min). The concentration of kinase that resulted in maximal activity with the shortest incubation time was then incubated in Kinase Buffer with increasing concentrations of ATP.
Measurement: IC50 = 231.3 nM (pChEMBL 6.639999866485596)
Descriptors: MW 596.59, ALogP 4.52, HBA 6, HBD 3, PSA 114.19, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ccc(Cl)cn4)CN(C(=O)OC(C)(C)C)C3)C2)c(Cl)c1
InChIKey: STJXLOPJMMJYPO-IRLDBZIGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Enzyme Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).Z=Benzyloxycarbonyl.AMC=7-Amino-4-Methyl-Coumarin.DTT=dithiothreitol.Final volume: 100 μL.Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 678.6, ALogP 3.5, HBA 9, HBD 1, PSA 159, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ccc(Cl)cn4)CNC3)C2)c(Cl)c1
InChIKey: FVTJPALETWZNEA-MJGOQNOKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).Z=Benzyloxycarbonyl.AMC=7-Amino-4-Methyl-Coumarin.DTT=dithiothreitol.Final volume: 100 μL.Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 1.486 nM (pChEMBL 8.829999923706055)
Descriptors: MW 578.48, ALogP 1.85, HBA 8, HBD 2, PSA 141.49, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ccc(Cl)cn4)CN(C)C3)C2)c(Cl)c1
InChIKey: RIMTXKCDSVGCNW-QUCCMNQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).Z=Benzyloxycarbonyl.AMC=7-Amino-4-Methyl-Coumarin.DTT=dithiothreitol.Final volume: 100 μL.Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 1.198 nM (pChEMBL 8.920000076293945)
Descriptors: MW 592.51, ALogP 2.2, HBA 8, HBD 1, PSA 132.7, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1CC(C(=O)N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)(c2ccc(Cl)cn2)C1
InChIKey: JCEQLYSTWCEKGP-IRLDBZIGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).Z=Benzyloxycarbonyl.AMC=7-Amino-4-Methyl-Coumarin.DTT=dithiothreitol.Final volume: 100 μL.Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 2.749 nM (pChEMBL 8.5600004196167)
Descriptors: MW 746.59, ALogP 4.43, HBA 9, HBD 1, PSA 159, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CC(C(=O)N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)(c2ccc(Br)cn2)C1
InChIKey: KWRWHECIURBTDP-IRLDBZIGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Enzyme Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).Z=Benzyloxycarbonyl.AMC=7-Amino-4-Methyl-Coumarin.DTT=dithiothreitol.Final volume: 100 μL.Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 753.1 nM (pChEMBL 6.119999885559082)
Descriptors: MW 791.04, ALogP 4.54, HBA 9, HBD 1, PSA 159, QED 0.41
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ccc(Cl)cn3)CNC2)CC1
InChIKey: CJBQZTNGRANTLJ-MJGOQNOKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).Z=Benzyloxycarbonyl.AMC=7-Amino-4-Methyl-Coumarin.DTT=dithiothreitol.Final volume: 100 μL.Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 3.158 nM (pChEMBL 8.5)
Descriptors: MW 646.48, ALogP 2.79, HBA 8, HBD 2, PSA 141.49, QED 0.45
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ccc(Br)cn3)CNC2)CC1
InChIKey: DDBLZAUTWNNHGW-MJGOQNOKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).Z=Benzyloxycarbonyl.AMC=7-Amino-4-Methyl-Coumarin.DTT=dithiothreitol.Final volume: 100 μL.Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 3.823 nM (pChEMBL 8.420000076293945)
Descriptors: MW 690.93, ALogP 2.9, HBA 8, HBD 2, PSA 141.49, QED 0.43
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ccc(Cl)cn3)CN(CC(F)F)C2)CC1
InChIKey: OPOAWRFREKKVNV-QUCCMNQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).Z=Benzyloxycarbonyl.AMC=7-Amino-4-Methyl-Coumarin.DTT=dithiothreitol.Final volume: 100 μL.Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 0.694 nM (pChEMBL 9.15999984741211)
Descriptors: MW 710.51, ALogP 3.76, HBA 8, HBD 1, PSA 132.7, QED 0.37
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(c3ccc(Br)cn3)CN(CC(F)F)C2)CC1
InChIKey: ORVBPDVWWASNIP-QUCCMNQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Enzyme Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide.Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM.Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L.Substrate (20 μM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).Z=Benzyloxycarbonyl.AMC=7-Amino-4-Methyl-Coumarin.DTT=dithiothreitol.Final volume: 100 μL.Excitation 360 nm, Emission 465 nm.Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 754.96, ALogP 3.87, HBA 8, HBD 1, PSA 132.7, QED 0.36