lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1nc(-c2cc(F)c(F)cc2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)s1
InChIKey: OHGHDIYKPHMRTB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding Assay: SSTR5 binding assays can be performed by labeling somatostatin and determining the ability of a compound to inhibit somatostatin binding. (Poitout et al., J. Med. Chem. 44:29900-3000, (2001); Hocart et al., J. Med. Chem. 41:1146-1154, (1998); J. Med. Chem. 50, 6292-6295 (2007) and J. Med. Chem. 50, 6295-6298 (2007)). Binding assays were performed using (3-125I-Tyr11)-SRIF-14 or (3-125I-Tyr11)-SRIF-28 as the radioligand (used at 0.1 nM) and The Packard Unifilter assay plate. The assay buffer consisted of 50 mM TrisHCl (pH 7.8) with 1 mM EGTA, 5 in M MgCl2, leupeptin (10 μg/mL), pepstatin (10 μg/mL), bacitracin (200 μg/mL), and aprotinin (0.5 μg/mL).
Measurement: IC50 = 1.735 nM (pChEMBL 8.760000228881836)
Descriptors: MW 559.61, ALogP 6.21, HBA 6, HBD 1, PSA 82.97, QED 0.37
Compound (SMILES): O=C(O)c1ccc(N2CC3(CCN(Cc4nc5ccccn5c4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1
InChIKey: LDEULCLTTPFIAR-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding Assay: SSTR5 binding assays can be performed by labeling somatostatin and determining the ability of a compound to inhibit somatostatin binding. (Poitout et al., J. Med. Chem. 44:29900-3000, (2001); Hocart et al., J. Med. Chem. 41:1146-1154, (1998); J. Med. Chem. 50, 6292-6295 (2007) and J. Med. Chem. 50, 6295-6298 (2007)). Binding assays were performed using (3-125I-Tyr11)-SRIF-14 or (3-125I-Tyr11)-SRIF-28 as the radioligand (used at 0.1 nM) and The Packard Unifilter assay plate. The assay buffer consisted of 50 mM TrisHCl (pH 7.8) with 1 mM EGTA, 5 in M MgCl2, leupeptin (10 μg/mL), pepstatin (10 μg/mL), bacitracin (200 μg/mL), and aprotinin (0.5 μg/mL).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 536.51, ALogP 5.11, HBA 6, HBD 1, PSA 87.38, QED 0.36
Compound (SMILES): O=C(O)c1ccc(N2CC3(CCN(Cc4c(-c5ccccc5)nc5ccccn45)CC3)OC2=O)cc1
InChIKey: LQXXIMRIIJKURS-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding Assay: SSTR5 binding assays can be performed by labeling somatostatin and determining the ability of a compound to inhibit somatostatin binding. (Poitout et al., J. Med. Chem. 44:29900-3000, (2001); Hocart et al., J. Med. Chem. 41:1146-1154, (1998); J. Med. Chem. 50, 6292-6295 (2007) and J. Med. Chem. 50, 6295-6298 (2007)). Binding assays were performed using (3-125I-Tyr11)-SRIF-14 or (3-125I-Tyr11)-SRIF-28 as the radioligand (used at 0.1 nM) and The Packard Unifilter assay plate. The assay buffer consisted of 50 mM TrisHCl (pH 7.8) with 1 mM EGTA, 5 in M MgCl2, leupeptin (10 μg/mL), pepstatin (10 μg/mL), bacitracin (200 μg/mL), and aprotinin (0.5 μg/mL).
Measurement: IC50 = 13.43 nM (pChEMBL 7.869999885559082)
Descriptors: MW 482.54, ALogP 4.69, HBA 6, HBD 1, PSA 87.38, QED 0.44
Compound (SMILES): Cc1nc2ccccn2c1CN1CCC2(CC1)CN(c1ccc(C(=O)O)cc1)C(=O)O2
InChIKey: RQEIEZOHMZGZNY-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding Assay: SSTR5 binding assays can be performed by labeling somatostatin and determining the ability of a compound to inhibit somatostatin binding. (Poitout et al., J. Med. Chem. 44:29900-3000, (2001); Hocart et al., J. Med. Chem. 41:1146-1154, (1998); J. Med. Chem. 50, 6292-6295 (2007) and J. Med. Chem. 50, 6295-6298 (2007)). Binding assays were performed using (3-125I-Tyr11)-SRIF-14 or (3-125I-Tyr11)-SRIF-28 as the radioligand (used at 0.1 nM) and The Packard Unifilter assay plate. The assay buffer consisted of 50 mM TrisHCl (pH 7.8) with 1 mM EGTA, 5 in M MgCl2, leupeptin (10 μg/mL), pepstatin (10 μg/mL), bacitracin (200 μg/mL), and aprotinin (0.5 μg/mL).
Measurement: IC50 = 1012 nM (pChEMBL 6)
Descriptors: MW 420.47, ALogP 3.33, HBA 6, HBD 1, PSA 87.38, QED 0.7
Compound (SMILES): Cc1cccn2c(-c3cc(F)c(F)cc3F)c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)nc12
InChIKey: HBOANDNBRSSYKS-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding Assay: SSTR5 binding assays can be performed by labeling somatostatin and determining the ability of a compound to inhibit somatostatin binding. (Poitout et al., J. Med. Chem. 44:29900-3000, (2001); Hocart et al., J. Med. Chem. 41:1146-1154, (1998); J. Med. Chem. 50, 6292-6295 (2007) and J. Med. Chem. 50, 6295-6298 (2007)). Binding assays were performed using (3-125I-Tyr11)-SRIF-14 or (3-125I-Tyr11)-SRIF-28 as the radioligand (used at 0.1 nM) and The Packard Unifilter assay plate. The assay buffer consisted of 50 mM TrisHCl (pH 7.8) with 1 mM EGTA, 5 in M MgCl2, leupeptin (10 μg/mL), pepstatin (10 μg/mL), bacitracin (200 μg/mL), and aprotinin (0.5 μg/mL).
Measurement: IC50 = 442.4 nM (pChEMBL 6.349999904632568)
Descriptors: MW 550.54, ALogP 5.42, HBA 6, HBD 1, PSA 87.38, QED 0.33
Compound (SMILES): O=C(O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccccc1
InChIKey: DMZJUVZOSFGVHW-FJTDYCCXSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: MSA assay: Measurement of kinase activity was carried out using an MSA assay kit (QuickScout Screening Assist Kit, Carna Biosciences, Inc.). Assay buffer (20 mM HEPES, 0.01% Triton X-100, 2 mM dithiothreitol, pH 7.5) was used to prepare a substrate mixture solution comprising 4 μM of a kinase-reaction substrate (FITC-labeled MCM2 peptide), 40 mM MgCl2, and 20 μM ATP. The enzyme supplied in the kit (human Cdc7/human ASK complex protein) was diluted in the assay buffer so as to be at 7 nM, thereby preparing an enzyme solution. The stock solution of each test compound was diluted in DMSO to prepare diluted DMSO solutions of 10 concentrations (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was further diluted 25 times in the assay buffer to make a drug solution (a solution containing 4% DMSO).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 347.33, ALogP 2.93, HBA 5, HBD 2, PSA 104.64, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(N2CCCCCC2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: GEQOWMZBUSACNR-VBKFSLOCSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: MSA assay: Measurement of kinase activity was carried out using an MSA assay kit (QuickScout Screening Assist Kit, Carna Biosciences, Inc.). Assay buffer (20 mM HEPES, 0.01% Triton X-100, 2 mM dithiothreitol, pH 7.5) was used to prepare a substrate mixture solution comprising 4 μM of a kinase-reaction substrate (FITC-labeled MCM2 peptide), 40 mM MgCl2, and 20 μM ATP. The enzyme supplied in the kit (human Cdc7/human ASK complex protein) was diluted in the assay buffer so as to be at 7 nM, thereby preparing an enzyme solution. The stock solution of each test compound was diluted in DMSO to prepare diluted DMSO solutions of 10 concentrations (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was further diluted 25 times in the assay buffer to make a drug solution (a solution containing 4% DMSO).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 381.43, ALogP 3.15, HBA 6, HBD 1, PSA 84.52, QED 0.5
Compound (SMILES): CCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccc2c[nH]nc2c1
InChIKey: VQJSFMIZAKBCNS-PVKCTOJZSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: MSA assay: Measurement of kinase activity was carried out using an MSA assay kit (QuickScout Screening Assist Kit, Carna Biosciences, Inc.). Assay buffer (20 mM HEPES, 0.01% Triton X-100, 2 mM dithiothreitol, pH 7.5) was used to prepare a substrate mixture solution comprising 4 μM of a kinase-reaction substrate (FITC-labeled MCM2 peptide), 40 mM MgCl2, and 20 μM ATP. The enzyme supplied in the kit (human Cdc7/human ASK complex protein) was diluted in the assay buffer so as to be at 7 nM, thereby preparing an enzyme solution. The stock solution of each test compound was diluted in DMSO to prepare diluted DMSO solutions of 10 concentrations (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was further diluted 25 times in the assay buffer to make a drug solution (a solution containing 4% DMSO).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.41, ALogP 3.29, HBA 7, HBD 2, PSA 122.32, QED 0.3
Compound (SMILES): CCOC(=O)C1=C(N2CCC(C)CC2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: FKEBEPKKNMVZFC-WJDWOHSUSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: MSA assay: Measurement of kinase activity was carried out using an MSA assay kit (QuickScout Screening Assist Kit, Carna Biosciences, Inc.). Assay buffer (20 mM HEPES, 0.01% Triton X-100, 2 mM dithiothreitol, pH 7.5) was used to prepare a substrate mixture solution comprising 4 μM of a kinase-reaction substrate (FITC-labeled MCM2 peptide), 40 mM MgCl2, and 20 μM ATP. The enzyme supplied in the kit (human Cdc7/human ASK complex protein) was diluted in the assay buffer so as to be at 7 nM, thereby preparing an enzyme solution. The stock solution of each test compound was diluted in DMSO to prepare diluted DMSO solutions of 10 concentrations (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was further diluted 25 times in the assay buffer to make a drug solution (a solution containing 4% DMSO).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 381.43, ALogP 3.01, HBA 6, HBD 1, PSA 84.52, QED 0.5
Compound (SMILES): CCOC(=O)C1C(=O)C(Cc2c[nH]c3ncccc23)=C/C1=N\c1ccc(OCCO)cc1F
InChIKey: KKHSLJYDYXXAQY-VFCFBJKWSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: MSA assay: Measurement of kinase activity was carried out using an MSA assay kit (QuickScout Screening Assist Kit, Carna Biosciences, Inc.). Assay buffer (20 mM HEPES, 0.01% Triton X-100, 2 mM dithiothreitol, pH 7.5) was used to prepare a substrate mixture solution comprising 4 μM of a kinase-reaction substrate (FITC-labeled MCM2 peptide), 40 mM MgCl2, and 20 μM ATP. The enzyme supplied in the kit (human Cdc7/human ASK complex protein) was diluted in the assay buffer so as to be at 7 nM, thereby preparing an enzyme solution. The stock solution of each test compound was diluted in DMSO to prepare diluted DMSO solutions of 10 concentrations (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was further diluted 25 times in the assay buffer to make a drug solution (a solution containing 4% DMSO).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.45, ALogP 3.08, HBA 7, HBD 2, PSA 113.87, QED 0.4
Compound (SMILES): CN(C)CCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccc(F)cc1F
InChIKey: YNVHEFKNVAUVCZ-NZERFMQLSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: MSA assay: Measurement of kinase activity was carried out using an MSA assay kit (QuickScout Screening Assist Kit, Carna Biosciences, Inc.). Assay buffer (20 mM HEPES, 0.01% Triton X-100, 2 mM dithiothreitol, pH 7.5) was used to prepare a substrate mixture solution comprising 4 μM of a kinase-reaction substrate (FITC-labeled MCM2 peptide), 40 mM MgCl2, and 20 μM ATP. The enzyme supplied in the kit (human Cdc7/human ASK complex protein) was diluted in the assay buffer so as to be at 7 nM, thereby preparing an enzyme solution. The stock solution of each test compound was diluted in DMSO to prepare diluted DMSO solutions of 10 concentrations (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was further diluted 25 times in the assay buffer to make a drug solution (a solution containing 4% DMSO).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.43, ALogP 3.23, HBA 7, HBD 1, PSA 96.88, QED 0.35
Compound (SMILES): CCOC(=O)C1=C(N2CCc3ccccc3C2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: INVQNWGZEHEYMW-UNOMPAQXSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: MSA assay: Measurement of kinase activity was carried out using an MSA assay kit (QuickScout Screening Assist Kit, Carna Biosciences, Inc.). Assay buffer (20 mM HEPES, 0.01% Triton X-100, 2 mM dithiothreitol, pH 7.5) was used to prepare a substrate mixture solution comprising 4 μM of a kinase-reaction substrate (FITC-labeled MCM2 peptide), 40 mM MgCl2, and 20 μM ATP. The enzyme supplied in the kit (human Cdc7/human ASK complex protein) was diluted in the assay buffer so as to be at 7 nM, thereby preparing an enzyme solution. The stock solution of each test compound was diluted in DMSO to prepare diluted DMSO solutions of 10 concentrations (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was further diluted 25 times in the assay buffer to make a drug solution (a solution containing 4% DMSO).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.45, ALogP 3.34, HBA 6, HBD 1, PSA 84.52, QED 0.4
Compound (SMILES): CCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccc(CN(C)C)cc1C
InChIKey: VKXJIAOZLNVIRZ-KHDOJOCFSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: MSA assay: Measurement of kinase activity was carried out using an MSA assay kit (QuickScout Screening Assist Kit, Carna Biosciences, Inc.). Assay buffer (20 mM HEPES, 0.01% Triton X-100, 2 mM dithiothreitol, pH 7.5) was used to prepare a substrate mixture solution comprising 4 μM of a kinase-reaction substrate (FITC-labeled MCM2 peptide), 40 mM MgCl2, and 20 μM ATP. The enzyme supplied in the kit (human Cdc7/human ASK complex protein) was diluted in the assay buffer so as to be at 7 nM, thereby preparing an enzyme solution. The stock solution of each test compound was diluted in DMSO to prepare diluted DMSO solutions of 10 concentrations (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was further diluted 25 times in the assay buffer to make a drug solution (a solution containing 4% DMSO).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 446.51, ALogP 3.78, HBA 7, HBD 1, PSA 96.88, QED 0.35
Compound (SMILES): CCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\N1CCOCC1
InChIKey: QLDWWBZKNUMKIN-DDJYZJNBSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: MSA assay: Measurement of kinase activity was carried out using an MSA assay kit (QuickScout Screening Assist Kit, Carna Biosciences, Inc.). Assay buffer (20 mM HEPES, 0.01% Triton X-100, 2 mM dithiothreitol, pH 7.5) was used to prepare a substrate mixture solution comprising 4 μM of a kinase-reaction substrate (FITC-labeled MCM2 peptide), 40 mM MgCl2, and 20 μM ATP. The enzyme supplied in the kit (human Cdc7/human ASK complex protein) was diluted in the assay buffer so as to be at 7 nM, thereby preparing an enzyme solution. The stock solution of each test compound was diluted in DMSO to prepare diluted DMSO solutions of 10 concentrations (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was further diluted 25 times in the assay buffer to make a drug solution (a solution containing 4% DMSO).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 384.39, ALogP 1.33, HBA 8, HBD 1, PSA 106.11, QED 0.48
Compound (SMILES): Cc1cc(OCCO)ccc1/N=C1\O/C(=C\c2c[nH]c3ncccc23)C(=O)C1C(=O)OC(C)C
InChIKey: VCDRBUPPCUYQED-KHDOJOCFSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: MSA assay: Measurement of kinase activity was carried out using an MSA assay kit (QuickScout Screening Assist Kit, Carna Biosciences, Inc.). Assay buffer (20 mM HEPES, 0.01% Triton X-100, 2 mM dithiothreitol, pH 7.5) was used to prepare a substrate mixture solution comprising 4 μM of a kinase-reaction substrate (FITC-labeled MCM2 peptide), 40 mM MgCl2, and 20 μM ATP. The enzyme supplied in the kit (human Cdc7/human ASK complex protein) was diluted in the assay buffer so as to be at 7 nM, thereby preparing an enzyme solution. The stock solution of each test compound was diluted in DMSO to prepare diluted DMSO solutions of 10 concentrations (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was further diluted 25 times in the assay buffer to make a drug solution (a solution containing 4% DMSO).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.49, ALogP 3.48, HBA 8, HBD 2, PSA 123.1, QED 0.31
Compound (SMILES): O=C1C/C(=N/C2CCCCCC2)O/C1=C\c1c[nH]c2ncccc12
InChIKey: DNUGRQWYBDXTST-GVBAHHARSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: MSA assay: Measurement of kinase activity was carried out using an MSA assay kit (QuickScout Screening Assist Kit, Carna Biosciences, Inc.). Assay buffer (20 mM HEPES, 0.01% Triton X-100, 2 mM dithiothreitol, pH 7.5) was used to prepare a substrate mixture solution comprising 4 μM of a kinase-reaction substrate (FITC-labeled MCM2 peptide), 40 mM MgCl2, and 20 μM ATP. The enzyme supplied in the kit (human Cdc7/human ASK complex protein) was diluted in the assay buffer so as to be at 7 nM, thereby preparing an enzyme solution. The stock solution of each test compound was diluted in DMSO to prepare diluted DMSO solutions of 10 concentrations (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was further diluted 25 times in the assay buffer to make a drug solution (a solution containing 4% DMSO).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.4, ALogP 4.01, HBA 4, HBD 1, PSA 67.34, QED 0.67
Compound (SMILES): O=C1C/C(=N/c2ccc3[nH]ncc3c2)O/C1=C\c1c[nH]c2ncccc12
InChIKey: PFVCMUWPURHCEI-FNLWGAGSSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: MSA assay: Measurement of kinase activity was carried out using an MSA assay kit (QuickScout Screening Assist Kit, Carna Biosciences, Inc.). Assay buffer (20 mM HEPES, 0.01% Triton X-100, 2 mM dithiothreitol, pH 7.5) was used to prepare a substrate mixture solution comprising 4 μM of a kinase-reaction substrate (FITC-labeled MCM2 peptide), 40 mM MgCl2, and 20 μM ATP. The enzyme supplied in the kit (human Cdc7/human ASK complex protein) was diluted in the assay buffer so as to be at 7 nM, thereby preparing an enzyme solution. The stock solution of each test compound was diluted in DMSO to prepare diluted DMSO solutions of 10 concentrations (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was further diluted 25 times in the assay buffer to make a drug solution (a solution containing 4% DMSO).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 343.35, ALogP 3.5, HBA 5, HBD 2, PSA 96.02, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(N2CCc3ccc(OC)cc3C2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: OUGAGADONJPCAI-NDENLUEZSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: MSA assay: Measurement of kinase activity was carried out using an MSA assay kit (QuickScout Screening Assist Kit, Carna Biosciences, Inc.). Assay buffer (20 mM HEPES, 0.01% Triton X-100, 2 mM dithiothreitol, pH 7.5) was used to prepare a substrate mixture solution comprising 4 μM of a kinase-reaction substrate (FITC-labeled MCM2 peptide), 40 mM MgCl2, and 20 μM ATP. The enzyme supplied in the kit (human Cdc7/human ASK complex protein) was diluted in the assay buffer so as to be at 7 nM, thereby preparing an enzyme solution. The stock solution of each test compound was diluted in DMSO to prepare diluted DMSO solutions of 10 concentrations (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was further diluted 25 times in the assay buffer to make a drug solution (a solution containing 4% DMSO).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.48, ALogP 3.34, HBA 7, HBD 1, PSA 93.75, QED 0.37
Compound (SMILES): CC(C)OC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\N1CCOCC1
InChIKey: WHTGDSWRGIDVQV-WZLCSDGJSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: MSA assay: Measurement of kinase activity was carried out using an MSA assay kit (QuickScout Screening Assist Kit, Carna Biosciences, Inc.). Assay buffer (20 mM HEPES, 0.01% Triton X-100, 2 mM dithiothreitol, pH 7.5) was used to prepare a substrate mixture solution comprising 4 μM of a kinase-reaction substrate (FITC-labeled MCM2 peptide), 40 mM MgCl2, and 20 μM ATP. The enzyme supplied in the kit (human Cdc7/human ASK complex protein) was diluted in the assay buffer so as to be at 7 nM, thereby preparing an enzyme solution. The stock solution of each test compound was diluted in DMSO to prepare diluted DMSO solutions of 10 concentrations (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was further diluted 25 times in the assay buffer to make a drug solution (a solution containing 4% DMSO).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 398.42, ALogP 1.72, HBA 8, HBD 1, PSA 106.11, QED 0.47
Compound (SMILES): CCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\N1CCN(CC(F)(F)F)CC1
InChIKey: BQHLDEGCOQGGPS-VVRHTLEHSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: MSA assay: Measurement of kinase activity was carried out using an MSA assay kit (QuickScout Screening Assist Kit, Carna Biosciences, Inc.). Assay buffer (20 mM HEPES, 0.01% Triton X-100, 2 mM dithiothreitol, pH 7.5) was used to prepare a substrate mixture solution comprising 4 μM of a kinase-reaction substrate (FITC-labeled MCM2 peptide), 40 mM MgCl2, and 20 μM ATP. The enzyme supplied in the kit (human Cdc7/human ASK complex protein) was diluted in the assay buffer so as to be at 7 nM, thereby preparing an enzyme solution. The stock solution of each test compound was diluted in DMSO to prepare diluted DMSO solutions of 10 concentrations (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was further diluted 25 times in the assay buffer to make a drug solution (a solution containing 4% DMSO).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.43, ALogP 2.18, HBA 8, HBD 1, PSA 100.12, QED 0.41
Compound (SMILES): CNC(=O)c1ccnc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1
InChIKey: WMXKEASINWPVKA-OAQYLSRUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 484, ALogP 3, HBA 5, HBD 2, PSA 94.64, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIKey: HGHIEIJMWUZYJZ-OAQYLSRUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 440.98, ALogP 3.95, HBA 4, HBD 1, PSA 65.54, QED 0.76
Compound (SMILES): COc1ccnc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1
InChIKey: HHMXLFOQDCIKTQ-OAQYLSRUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 456.97, ALogP 3.65, HBA 5, HBD 1, PSA 74.77, QED 0.72
Compound (SMILES): Cc1ccnc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1
InChIKey: PHHYBEHODHLJBX-OAQYLSRUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 440.98, ALogP 3.95, HBA 4, HBD 1, PSA 65.54, QED 0.76
Compound (SMILES): CCc1ccnc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1
InChIKey: JCTNMMSJBUIHJQ-JOCHJYFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 196.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 455, ALogP 4.2, HBA 4, HBD 1, PSA 65.54, QED 0.71
Compound (SMILES): CNC(=O)c1cccc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIKey: NSDKXKSBLQGVMA-OAQYLSRUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 484, ALogP 3, HBA 5, HBD 2, PSA 94.64, QED 0.66
Compound (SMILES): CNC(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1
InChIKey: DRTNQHBPTOBJJH-JOCHJYFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 498.03, ALogP 3.31, HBA 5, HBD 2, PSA 94.64, QED 0.64
Compound (SMILES): Cc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N(C)C)ccn3)CC2)ccc1Cl
InChIKey: HFIAMUNOIKFEAZ-JOCHJYFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 498.03, ALogP 3.34, HBA 5, HBD 1, PSA 85.85, QED 0.66
Compound (SMILES): Cc1cc(C(=O)N2CCCC2)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIKey: MVFQZFGSHLSESC-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 538.09, ALogP 4.18, HBA 5, HBD 1, PSA 85.85, QED 0.6
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIKey: BLZYACUWHWYCOK-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 554.09, ALogP 3.42, HBA 6, HBD 1, PSA 95.08, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIKey: DWKNOLCXIFYNFV-HSZRJFAPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 512.05, ALogP 3.65, HBA 5, HBD 1, PSA 85.85, QED 0.64
Compound (SMILES): Cc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N4CCCC4)ccn3)CC2)ccc1Cl
InChIKey: VFUAKEBITBBJCN-XMMPIXPASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 524.07, ALogP 3.87, HBA 5, HBD 1, PSA 85.85, QED 0.62
Compound (SMILES): Cc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)Nc3cc(C(=O)N4CCOCC4)ccn3)CC2)ccc1Cl
InChIKey: DLCRLFAACGTYEO-XMMPIXPASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 540.06, ALogP 3.11, HBA 6, HBD 1, PSA 95.08, QED 0.61
Compound (SMILES): Cc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)N(C)c3ccccn3)CC2)ccc1Cl
InChIKey: MMAXUOFAKLGZCQ-OAQYLSRUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 1401.6 nM (pChEMBL 5.849999904632568)
Descriptors: MW 440.98, ALogP 3.66, HBA 4, HBD 0, PSA 56.75, QED 0.71
Compound (SMILES): Cc1cc(C(=O)NCC2CC2)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIKey: OUGOQNYEXLDDNI-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 538.09, ALogP 4.09, HBA 5, HBD 2, PSA 94.64, QED 0.53
Compound (SMILES): Cc1cc(C(=O)N2CCC2)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIKey: WQIBZQVCVFDQOC-XMMPIXPASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 524.07, ALogP 3.79, HBA 5, HBD 1, PSA 85.85, QED 0.62
Compound (SMILES): Cc1cc(C(=O)NCC(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIKey: FNTAOKQFFGXTKD-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 540.11, ALogP 4.33, HBA 5, HBD 2, PSA 94.64, QED 0.52
Compound (SMILES): Cc1cc(C(=O)NCC(F)F)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1
InChIKey: GSSCURHTCHTCBR-JOCHJYFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 548.03, ALogP 3.94, HBA 5, HBD 2, PSA 94.64, QED 0.52
Compound (SMILES): CCC(C)NC(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1
InChIKey: YCXJKGVLGXQFPR-OPEAARRCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.11, ALogP 4.47, HBA 5, HBD 2, PSA 94.64, QED 0.52
Compound (SMILES): CCC(C)N(C)C(=O)c1cc(C)nc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1
InChIKey: XQJLPJZZKJPBNB-ZTDHTWSHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Scintillation Proximity Assay: The CCR3 receptor binding assay was performed in a Scintillation Proximity Assay (SPA) design with the radioligand recombinant human 125Iodine-eotaxin-1. Cell membranes of hCCR3 C1 cells were again homogenized by passing through a single use needle (Terumo, 23Gx1'') and diluted in SPA incubation buffer in suitable concentrations (0.5-10 ug protein/well) in 96 well microtiter plates (1450-514, Perkin Elmer). The SPA assay was set up in the SPA incubation buffer with a final volume of 200 ul and final concentration of 25 mM HEPES, 25 mM MgCl2 6H2O, 1 mM CaCl2 2H2O and 0.1% bovine serum albumin. The SPA assay mixture contained 60 ul of the membrane suspension, 80 ul of Wheat Germ Agglutinin coated PVT beads (organic scintillator, GE Healthcare, RPNQ-0001) 0.2 mg/well), 40 ul of recombinant human 125Jodine-eotaxin-1 (Biotrend), diluted in SPA buffer to a final concentration of 30.000 dpm per well.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 554.14, ALogP 4.82, HBA 5, HBD 1, PSA 85.85, QED 0.51