lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)cc1)NO
InChIKey: XPBDCNJALIOABV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.53, ALogP 4.43, HBA 4, HBD 4, PSA 98.66, QED 0.14
Compound (SMILES): COC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: ORGWELKYNBOLPD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 496.55, ALogP 5.09, HBA 4, HBD 3, PSA 87.66, QED 0.14
Compound (SMILES): COC(c1ccccc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1cccnc1
InChIKey: SBAYMTVTDKLVGQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 461.56, ALogP 4.21, HBA 5, HBD 3, PSA 100.55, QED 0.21
Compound (SMILES): COC(c1ccccc1)(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)c1cccnc1
InChIKey: PAWXTJGMTKIYPO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 475.59, ALogP 4.55, HBA 5, HBD 2, PSA 91.76, QED 0.23
Compound (SMILES): COC(c1ccccc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccccn1
InChIKey: QVYQONKDRCBOKN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 461.56, ALogP 4.21, HBA 5, HBD 3, PSA 100.55, QED 0.21
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C(O)(c2ccccn2)c2ccccn2)cc1)NO
InChIKey: GHFMVRNBZQABFA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 448.52, ALogP 2.95, HBA 6, HBD 4, PSA 124.44, QED 0.2
Compound (SMILES): CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccccn2)c2ccccn2)cc1
InChIKey: LVDZLSZJSTXWKZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 462.55, ALogP 3.29, HBA 6, HBD 3, PSA 115.65, QED 0.23
Compound (SMILES): Cc1ccccc1N(c1ncc(C(=O)NCCCCCCC(=O)NO)cn1)c1ccccc1C
InChIKey: POEQPDKKQWZSNW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 461.57, ALogP 4.75, HBA 6, HBD 3, PSA 107.45, QED 0.22
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO
InChIKey: VLIUIBXPEDFJRF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 467.96, ALogP 4.79, HBA 6, HBD 3, PSA 107.45, QED 0.21
Compound (SMILES): Cc1cccc(C)c1N(c1ccccc1)c1ncc(C(=O)NCCCCCCC(=O)NO)cn1
InChIKey: JRKWOWIYKUDTNB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 461.57, ALogP 4.75, HBA 6, HBD 3, PSA 107.45, QED 0.22
Compound (SMILES): Cc1cccc(C)c1Nc1ccc2c(c1)CN(CCCCCCC(=O)NO)C2=O
InChIKey: HTUBQOSBRCOCGK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 395.5, ALogP 4.46, HBA 4, HBD 3, PSA 81.67, QED 0.33
Compound (SMILES): COC(c1ccccc1)(c1ccncc1)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: XFPQQONYUFRXDV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 461.56, ALogP 4.21, HBA 5, HBD 3, PSA 100.55, QED 0.21
Compound (SMILES): CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccccc2)c2ccncc2)cc1
InChIKey: GFWYOUNFPDVACC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 461.56, ALogP 3.89, HBA 5, HBD 3, PSA 102.76, QED 0.23
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C(c2ccccc2)c2ccccc2)cc1)NO
InChIKey: PNTGKCIZOAOLKH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 430.55, ALogP 5.05, HBA 3, HBD 3, PSA 78.43, QED 0.17
Compound (SMILES): CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIKey: NAWUUILWAJKQAF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 444.58, ALogP 5.39, HBA 3, HBD 2, PSA 69.64, QED 0.18
Compound (SMILES): CCOC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1
InChIKey: ZTPQCUYMXWDBLV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 488.63, ALogP 5.54, HBA 4, HBD 2, PSA 78.87, QED 0.14
Compound (SMILES): CCOC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1ccccn1)c1ccccn1
InChIKey: VKPFLJHHFVQJIR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 476.58, ALogP 3.99, HBA 6, HBD 3, PSA 113.44, QED 0.2
Compound (SMILES): CCOC(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)(c1ccccn1)c1ccccn1
InChIKey: HTYPVRFRUJZQTF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 490.6, ALogP 4.33, HBA 6, HBD 2, PSA 104.65, QED 0.21
Compound (SMILES): COC(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)(c1cccc(F)c1)c1cccc(F)c1
InChIKey: HKWZWUVMLKEMRP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 510.58, ALogP 5.43, HBA 4, HBD 2, PSA 78.87, QED 0.15
Compound (SMILES): C[C@](O)(c1ccc(F)cc1)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: PQSDQJDMOKAKSB-JOCHJYFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.47, ALogP 3.27, HBA 4, HBD 4, PSA 98.66, QED 0.28
Compound (SMILES): C[C@@](O)(c1ccc(F)cc1)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: PQSDQJDMOKAKSB-QFIPXVFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 402.47, ALogP 3.27, HBA 4, HBD 4, PSA 98.66, QED 0.28
Compound (SMILES): CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(C)(O)c2ccc(F)cc2)cc1
InChIKey: UTJYGDZLOUACFA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 416.49, ALogP 3.61, HBA 4, HBD 3, PSA 89.87, QED 0.31
Compound (SMILES): COC(C)(c1ccc(F)cc1)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: MKLACSDZWWVYPW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.49, ALogP 3.92, HBA 4, HBD 3, PSA 87.66, QED 0.29
Compound (SMILES): COC(C)(c1ccc(F)cc1)c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1
InChIKey: MCTYXAQJYFJNLQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 430.52, ALogP 4.26, HBA 4, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): CC(O)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccccn1
InChIKey: OPTYUXAOLJEEDM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 385.46, ALogP 2.52, HBA 5, HBD 4, PSA 111.55, QED 0.29
Compound (SMILES): CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(C)(O)c2ccccn2)cc1
InChIKey: BGQUQHZPYSVQCY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.49, ALogP 2.87, HBA 5, HBD 3, PSA 102.76, QED 0.32
Compound (SMILES): COC(C)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccccn1
InChIKey: KUQDIQPCRUIPEJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 399.49, ALogP 3.18, HBA 5, HBD 3, PSA 100.55, QED 0.31
Compound (SMILES): COC(C)(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)c1ccccn1
InChIKey: WXDBORIDXBWYQX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 413.52, ALogP 3.52, HBA 5, HBD 2, PSA 91.76, QED 0.33
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C(O)(c2ccccc2F)c2ccccc2F)cc1)NO
InChIKey: FLVXKXXWRURAER-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 482.53, ALogP 4.43, HBA 4, HBD 4, PSA 98.66, QED 0.14
Compound (SMILES): Cc1cn(C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)c2ccccc12
InChIKey: BOHZIJNRZMHBRA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 412.56, ALogP 4.76, HBA 4, HBD 0, PSA 51.54, QED 0.61
Compound (SMILES): Cc1cn(C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)c2ccc(Cl)cc12
InChIKey: ZKSOPUDHPBMZGP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 447, ALogP 5.42, HBA 4, HBD 0, PSA 51.54, QED 0.53
Compound (SMILES): Cc1cn(C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)c2ccc(F)cc12
InChIKey: FGFFLTQSTXVEQW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 430.55, ALogP 4.9, HBA 4, HBD 0, PSA 51.54, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCC(n3cc(OC=O)c4ccccc43)CC2)cc1
InChIKey: MQZBDCQBILZADY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 442.54, ALogP 3.99, HBA 6, HBD 0, PSA 77.84, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CC[C@@H](n3cc(CC(=O)O)c4ccc(Cl)cc43)C2)cc1
InChIKey: GQJNUVRVZIOMMI-GOSISDBHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 476.98, ALogP 4.34, HBA 5, HBD 1, PSA 88.84, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CC[C@@H](n3cc(CC(=O)O)c4ccc(F)cc43)C2)cc1
InChIKey: KSKLVRJXVIXYBH-GOSISDBHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Receptor Binding Assay: A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to the plate and [3H]-PGD2 was also added. A platelet membrane, a protein concentration is 2 mg/mL, was added and mixed in the plate, and placed on ice for 2 hours. The reaction solution was transferred to a low protein-adsorptive filter and washed with a wash solution eight times using a cell harvester. After the final washing, water was removed sufficiently, and scintillator was added. DP inhibitory activity was investigated by measuring [3H] by using Micro Beta.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 460.53, ALogP 3.83, HBA 5, HBD 1, PSA 88.84, QED 0.58
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: MQDLQTXUJSWMME-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Phosphotyrosine Phosphatase Activity (DiFMUP) Assay: IC50 values for indoline Shp2 inhibitors of the present invention, as determined by in vitro phosphotyrosine phosphatase activity (DiFMUP) assay.
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 477.97, ALogP 2.6, HBA 5, HBD 1, PSA 98.23, QED 0.69
Compound (SMILES): O=C(O)C(O)CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: BPWVOFBXHLAILC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 493.97, ALogP 1.58, HBA 6, HBD 2, PSA 118.46, QED 0.63
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIKey: KXFMOEKKSRZELE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: In vitro Shp2 PTP activity inhibition assay for determination of IC50 was performed with a recombinant GST-Shp2 PTP domain protein using 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP, Invitrogen) as the substrate similar to that described previously (Chen, et al., Discovery of a novel shp2 protein tyrosine phosphatase inhibitor. Mol Pharmacol 2006; 70:562-70).
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 443.53, ALogP 1.95, HBA 5, HBD 1, PSA 98.23, QED 0.73
Compound (SMILES): N[C@H]1CCN(C(=O)CN(C(=O)/C=C/c2ccccc2)c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)C1
InChIKey: TYJKNXHZVFQDKO-PZVJUEDKSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida
UniProt: O13428
Assay: Glucan Synthase Assay: The glucan synthase assay follows the incorporation of tritiated UDP-glucose into acid insoluble β-glucan as catalysed by the glucan synthase activity present in membrane preparations from Candida albicans and Aspergillus fumigatus. UDP-[3H]-glucose (ca 0.01 μCi) is added to 100 μl assay buffer (50 mM Tris-Cl, pH8.0, 8% glycerol, 1 mM EDTA, 1.5 mM KF, 1 mM DTT, 20 μM GTPγS, 600 μM UDP-glucose) and the reaction initiated by the addition of 2.5 μl of enzyme preparation. After incubation at 30°C. for 120 minutes, 10 μl of 30 mg/ml BSA is added with mixing and the reaction is terminated with 110 μl ice-cold 20% TCA. The precipitate is collected on a GF/B filter plate and washed three times with 200 μl water. Once dry, 200 μl of Microscint20 is added to each well and the plate is read on a Top-count scintillation counter.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 509.53, ALogP 4.86, HBA 4, HBD 1, PSA 75.87, QED 0.46
Compound (SMILES): CCc1cccc(-c2ccc(N(CC(=O)N3CC[C@H](N)C3)C(=O)/C=C/c3ccccc3)cc2)c1
InChIKey: ANCHRWLPDXHYGX-CFWGEQFBSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Aspergillus
UniProt: Q4WLT4
Assay: Glucan Synthase Assay: The glucan synthase assay follows the incorporation of tritiated UDP-glucose into acid insoluble β-glucan as catalysed by the glucan synthase activity present in membrane preparations from Candida albicans and Aspergillus fumigatus. UDP-[3H]-glucose (ca 0.01 μCi) is added to 100 μl assay buffer (50 mM Tris-Cl, pH8.0, 8% glycerol, 1 mM EDTA, 1.5 mM KF, 1 mM DTT, 20 μM GTPγS, 600 μM UDP-glucose) and the reaction initiated by the addition of 2.5 μl of enzyme preparation. After incubation at 30°C. for 120 minutes, 10 μl of 30 mg/ml BSA is added with mixing and the reaction is terminated with 110 μl ice-cold 20% TCA. The precipitate is collected on a GF/B filter plate and washed three times with 200 μl water. Once dry, 200 μl of Microscint20 is added to each well and the plate is read on a Top-count scintillation counter.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 453.59, ALogP 4.52, HBA 3, HBD 1, PSA 66.64, QED 0.54
Compound (SMILES): N[C@H]1CCN(C(=O)CN(C(=O)/C=C/c2ccccc2)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: OSOYNMLVDAQMAZ-GSTVHYHFSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida
UniProt: O13428
Assay: Glucan Synthase Assay: The glucan synthase assay follows the incorporation of tritiated UDP-glucose into acid insoluble β-glucan as catalysed by the glucan synthase activity present in membrane preparations from Candida albicans and Aspergillus fumigatus. UDP-[3H]-glucose (ca 0.01 μCi) is added to 100 μl assay buffer (50 mM Tris-Cl, pH8.0, 8% glycerol, 1 mM EDTA, 1.5 mM KF, 1 mM DTT, 20 μM GTPγS, 600 μM UDP-glucose) and the reaction initiated by the addition of 2.5 μl of enzyme preparation. After incubation at 30°C. for 120 minutes, 10 μl of 30 mg/ml BSA is added with mixing and the reaction is terminated with 110 μl ice-cold 20% TCA. The precipitate is collected on a GF/B filter plate and washed three times with 200 μl water. Once dry, 200 μl of Microscint20 is added to each well and the plate is read on a Top-count scintillation counter.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 441.53, ALogP 4.08, HBA 4, HBD 1, PSA 75.87, QED 0.56
Compound (SMILES): N[C@H]1CCN(C(=O)CN(CC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(Oc3ccccc3)c2)C1
InChIKey: KHPNQJDXEBEUDN-QFIPXVFZSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida
UniProt: O13428
Assay: Glucan Synthase Assay: The glucan synthase assay follows the incorporation of tritiated UDP-glucose into acid insoluble β-glucan as catalysed by the glucan synthase activity present in membrane preparations from Candida albicans and Aspergillus fumigatus. UDP-[3H]-glucose (ca 0.01 μCi) is added to 100 μl assay buffer (50 mM Tris-Cl, pH8.0, 8% glycerol, 1 mM EDTA, 1.5 mM KF, 1 mM DTT, 20 μM GTPγS, 600 μM UDP-glucose) and the reaction initiated by the addition of 2.5 μl of enzyme preparation. After incubation at 30°C. for 120 minutes, 10 μl of 30 mg/ml BSA is added with mixing and the reaction is terminated with 110 μl ice-cold 20% TCA. The precipitate is collected on a GF/B filter plate and washed three times with 200 μl water. Once dry, 200 μl of Microscint20 is added to each well and the plate is read on a Top-count scintillation counter.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 594.56, ALogP 5.2, HBA 5, HBD 2, PSA 87.9, QED 0.33
Compound (SMILES): N[C@H]1CCN(C(=O)CN(CC(=O)NCc2cccc(Cl)c2)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: GCGTVJOAENIZRB-QFIPXVFZSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Aspergillus
UniProt: Q4WLT4
Assay: Glucan Synthase Assay: The glucan synthase assay follows the incorporation of tritiated UDP-glucose into acid insoluble β-glucan as catalysed by the glucan synthase activity present in membrane preparations from Candida albicans and Aspergillus fumigatus. UDP-[3H]-glucose (ca 0.01 μCi) is added to 100 μl assay buffer (50 mM Tris-Cl, pH8.0, 8% glycerol, 1 mM EDTA, 1.5 mM KF, 1 mM DTT, 20 μM GTPγS, 600 μM UDP-glucose) and the reaction initiated by the addition of 2.5 μl of enzyme preparation. After incubation at 30°C. for 120 minutes, 10 μl of 30 mg/ml BSA is added with mixing and the reaction is terminated with 110 μl ice-cold 20% TCA. The precipitate is collected on a GF/B filter plate and washed three times with 200 μl water. Once dry, 200 μl of Microscint20 is added to each well and the plate is read on a Top-count scintillation counter.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 493.01, ALogP 3.81, HBA 5, HBD 2, PSA 87.9, QED 0.47
Compound (SMILES): N[C@H]1CCN(C(=O)CN(CC(=O)NCc2cc(F)cc(C(F)(F)F)c2)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: WHXMWBWMNMEOEN-QFIPXVFZSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida
UniProt: O13428
Assay: Glucan Synthase Assay: The glucan synthase assay follows the incorporation of tritiated UDP-glucose into acid insoluble β-glucan as catalysed by the glucan synthase activity present in membrane preparations from Candida albicans and Aspergillus fumigatus. UDP-[3H]-glucose (ca 0.01 μCi) is added to 100 μl assay buffer (50 mM Tris-Cl, pH8.0, 8% glycerol, 1 mM EDTA, 1.5 mM KF, 1 mM DTT, 20 μM GTPγS, 600 μM UDP-glucose) and the reaction initiated by the addition of 2.5 μl of enzyme preparation. After incubation at 30°C. for 120 minutes, 10 μl of 30 mg/ml BSA is added with mixing and the reaction is terminated with 110 μl ice-cold 20% TCA. The precipitate is collected on a GF/B filter plate and washed three times with 200 μl water. Once dry, 200 μl of Microscint20 is added to each well and the plate is read on a Top-count scintillation counter.
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 544.55, ALogP 4.32, HBA 5, HBD 2, PSA 87.9, QED 0.39
Compound (SMILES): N[C@H]1CCN(C(=O)CN(CC(=O)NCc2cccc(Cl)c2)c2ccccc2Oc2ccccc2)C1
InChIKey: AFYPWZIOIJEAMM-QFIPXVFZSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida
UniProt: O13428
Assay: Glucan Synthase Assay: The glucan synthase assay follows the incorporation of tritiated UDP-glucose into acid insoluble β-glucan as catalysed by the glucan synthase activity present in membrane preparations from Candida albicans and Aspergillus fumigatus. UDP-[3H]-glucose (ca 0.01 μCi) is added to 100 μl assay buffer (50 mM Tris-Cl, pH8.0, 8% glycerol, 1 mM EDTA, 1.5 mM KF, 1 mM DTT, 20 μM GTPγS, 600 μM UDP-glucose) and the reaction initiated by the addition of 2.5 μl of enzyme preparation. After incubation at 30°C. for 120 minutes, 10 μl of 30 mg/ml BSA is added with mixing and the reaction is terminated with 110 μl ice-cold 20% TCA. The precipitate is collected on a GF/B filter plate and washed three times with 200 μl water. Once dry, 200 μl of Microscint20 is added to each well and the plate is read on a Top-count scintillation counter.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 493.01, ALogP 3.81, HBA 5, HBD 2, PSA 87.9, QED 0.47