lovingscience/chembl-v37-raw-activities huggingface dataset:
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 = 3 nM (pChEMBL 8.520000457763672)
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 = 19 nM (pChEMBL 7.71999979019165)
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 = 3 nM (pChEMBL 8.520000457763672)
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 = 4 nM (pChEMBL 8.399999618530273)
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 = 36 nM (pChEMBL 7.440000057220459)
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 = 9 nM (pChEMBL 8.050000190734863)
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 = 4 nM (pChEMBL 8.399999618530273)
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 = 5 nM (pChEMBL 8.300000190734863)
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 = 3 nM (pChEMBL 8.520000457763672)
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 = 3 nM (pChEMBL 8.520000457763672)
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 = 18 nM (pChEMBL 7.75)
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 = 22 nM (pChEMBL 7.659999847412109)
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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 444.58, ALogP 5.39, HBA 3, HBD 2, PSA 69.64, QED 0.18
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(N(C(=O)c2ccccn2)c2ccccc2)cc1)NO
InChIKey: YKRWTYRJETXLTM-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.53, ALogP 4.25, HBA 5, HBD 3, PSA 111.63, QED 0.23
Compound (SMILES): CCOC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: ZLBFOVOJQMZVTI-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 474.6, ALogP 5.2, HBA 4, HBD 3, PSA 87.66, QED 0.14
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)cc1)NO
InChIKey: RGJMAVMWJMGFHU-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 482.53, ALogP 4.43, HBA 4, HBD 4, PSA 98.66, QED 0.14
Compound (SMILES): CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)cc1
InChIKey: KITAZNKMPXCMAF-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 = 10 nM (pChEMBL 8)
Descriptors: MW 496.55, ALogP 4.78, HBA 4, HBD 3, PSA 89.87, QED 0.15
Compound (SMILES): COC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1cccc(F)c1)c1cccc(F)c1
InChIKey: WIQYEODYQMLIJH-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 496.55, ALogP 5.09, HBA 4, HBD 3, PSA 87.66, QED 0.14
Compound (SMILES): CC(O)(c1ccc(F)cc1)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: PQSDQJDMOKAKSB-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.47, ALogP 3.27, HBA 4, HBD 4, PSA 98.66, QED 0.28
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 = 36 nM (pChEMBL 7.440000057220459)
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 = 6 nM (pChEMBL 8.220000267028809)
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 = 45 nM (pChEMBL 7.349999904632568)
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 = 47 nM (pChEMBL 7.329999923706055)
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 = 3 nM (pChEMBL 8.520000457763672)
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 = 3 nM (pChEMBL 8.520000457763672)
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 = 23 nM (pChEMBL 7.639999866485596)
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 = 3 nM (pChEMBL 8.520000457763672)
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 = 17 nM (pChEMBL 7.769999980926514)
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 = 7 nM (pChEMBL 8.149999618530273)
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 = 36 nM (pChEMBL 7.440000057220459)
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 = 4 nM (pChEMBL 8.399999618530273)
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 = 42 nM (pChEMBL 7.380000114440918)
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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 482.53, ALogP 4.43, HBA 4, HBD 4, PSA 98.66, QED 0.14
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2cccnc2)nc2c1cnn2C1CCOCC1
InChIKey: PCDQKDXDRWVSAY-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.44, ALogP 3.12, HBA 6, HBD 1, PSA 85.69, QED 0.58
Compound (SMILES): COc1cncc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)c1
InChIKey: WQCVYHPIGKUILJ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.47, ALogP 3.13, HBA 7, HBD 1, PSA 94.92, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cn1
InChIKey: HKVPDWCSBCUTSH-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 412.45, ALogP 3, HBA 7, HBD 1, PSA 109.48, QED 0.55
Compound (SMILES): N#Cc1ccc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cc1
InChIKey: JRTXAXVPJIXBMP-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 411.46, ALogP 3.6, HBA 6, HBD 1, PSA 96.59, QED 0.55
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2ccc(N3CCOCC3)nc2)nc2c1cnn2C1CCOCC1
InChIKey: JKGOHNSQEVOJQG-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.55, ALogP 2.96, HBA 8, HBD 1, PSA 98.16, QED 0.48
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2ccncc2)nc2c1cnn2C1CCOCC1
InChIKey: GJZSQBZHKSJELT-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.44, ALogP 3.12, HBA 6, HBD 1, PSA 85.69, QED 0.58
Compound (SMILES): COc1cc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)ccn1
InChIKey: PCTZJZLBTKFYBM-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.47, ALogP 3.13, HBA 7, HBD 1, PSA 94.92, QED 0.54
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2ccc(OCc3ccccc3)nc2)nc2c1cnn2C1CCOCC1
InChIKey: LIFLGSQGKZHJDL-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 493.57, ALogP 4.7, HBA 7, HBD 1, PSA 94.92, QED 0.35
Compound (SMILES): COc1ncc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cn1
InChIKey: GQMAGCBRTHJDHV-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.46, ALogP 2.53, HBA 8, HBD 1, PSA 107.81, QED 0.53
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2ccnc(F)c2)nc2c1cnn2C1CCOCC1
InChIKey: DYDJLBWLPJOEGV-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 405.43, ALogP 3.26, HBA 6, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): COc1ccc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cc1
InChIKey: GZPYRODCYXXYME-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.48, ALogP 3.74, HBA 6, HBD 1, PSA 82.03, QED 0.54
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2cncnc2)cc2c1cnn2C1CCOCC1
InChIKey: DBRFQTGZWSQKSN-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.44, ALogP 3.12, HBA 6, HBD 1, PSA 85.69, QED 0.58
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2cnc(N3CCOCC3)nc2)nc2c1cnn2C1CCOCC1
InChIKey: FZMNPTFLDRULPV-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.54, ALogP 2.36, HBA 9, HBD 1, PSA 111.05, QED 0.47
Compound (SMILES): Cn1cc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cn1
InChIKey: FYBJYQILZDGMKX-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.45, ALogP 2.46, HBA 7, HBD 1, PSA 90.62, QED 0.58
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2ccc(F)nc2)nc2c1cnn2C1CCOCC1
InChIKey: FFLDRLWGIKQOAM-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.43, ALogP 3.26, HBA 6, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-c2cc[nH]n2)nc2c1cnn2C1CCOCC1
InChIKey: UGWMRXKNWFEGHQ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.42, ALogP 2.45, HBA 6, HBD 2, PSA 101.48, QED 0.57
Compound (SMILES): O=c1[nH]c(Cc2ccccc2-n2cccn2)nc2c1cnn2C1CCOCC1
InChIKey: XYSFXVOKJYDSCY-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 376.42, ALogP 2.25, HBA 7, HBD 1, PSA 90.62, QED 0.59
Compound (SMILES): Cc1nc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)no1
InChIKey: ARHMNQOVZOVUIW-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.42, ALogP 2.42, HBA 8, HBD 1, PSA 111.72, QED 0.57
Compound (SMILES): Cc1nnc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)[nH]1
InChIKey: NWFXWIYXHADGFE-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.44, ALogP 2.16, HBA 7, HBD 2, PSA 114.37, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(F)cc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cn1
InChIKey: KZYHUCPURAOCDP-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Scintillation Proximity Assay: The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Healthcare, former Amersham Biosciences, product number: TRKQ 7100).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.44, ALogP 2.6, HBA 7, HBD 1, PSA 90.62, QED 0.56