lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C2(c3ccccc3)OC(=O)c3ccccc32)cc1)NO
InChIKey: TWXGXORHBXLBLW-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.54, ALogP 4.33, HBA 5, HBD 3, PSA 104.73, QED 0.18
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(NC(c2ccc(F)cc2)c2ccc(F)cc2)nc1)NO
InChIKey: RNJAICMRDZGZRM-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 483.52, ALogP 4.14, HBA 6, HBD 4, PSA 116.24, QED 0.17
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N2CCCc3ccccc32)nc1)NO
InChIKey: GHQQDUVSRVRUCT-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 397.48, ALogP 2.75, HBA 6, HBD 3, PSA 107.45, QED 0.34
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N2CCc3ccccc3C2)nc1)NO
InChIKey: XWJVAEOJEJXADI-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 397.48, ALogP 2.23, HBA 6, HBD 3, PSA 107.45, QED 0.34
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N(CCO)CC(c2ccc(F)cc2)c2ccc(F)cc2)nc1)NO
InChIKey: AYEFBPVJCGEMHL-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541.6, ALogP 3.57, HBA 7, HBD 4, PSA 127.68, QED 0.13
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N(CCO)CCc2c[nH]c3ccccc23)nc1)NO
InChIKey: USXZOXONJSKOOH-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 468.56, ALogP 2.19, HBA 7, HBD 5, PSA 143.47, QED 0.14
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N2CCOCC2)nc1)NO
InChIKey: XKHKHYYGNHBPIB-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 351.41, ALogP 0.5, HBA 7, HBD 3, PSA 116.68, QED 0.34
Compound (SMILES): C[C@@H]1CN(c2ncc(C(=O)NCCCCCCC(=O)NO)cn2)C[C@H](C)O1
InChIKey: BSXJUPJDMUIUMX-OKILXGFUSA-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 379.46, ALogP 1.28, HBA 7, HBD 3, PSA 116.68, QED 0.34
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N2CCNCC2)nc1)NO
InChIKey: ZAUYORXMGKSDEK-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 350.42, ALogP 0.07, HBA 7, HBD 4, PSA 119.48, QED 0.28
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N2CCN(Cc3ccccc3)CC2)nc1)NO
InChIKey: GBHWCSVSKQMBJT-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 440.55, ALogP 1.98, HBA 7, HBD 3, PSA 110.69, QED 0.28
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N2CCN(CCO)CC2)nc1)NO
InChIKey: YFMXBUNJEQXLCY-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 394.48, ALogP -0.22, HBA 8, HBD 4, PSA 130.92, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ncc(C(=O)NCCCCCCC(=O)NO)cn1)CC2
InChIKey: RFKMLYGYWJOZFF-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.53, ALogP 2.24, HBA 8, HBD 3, PSA 125.91, QED 0.27
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N2CCn3c(nnc3C(F)(F)F)C2)nc1)NO
InChIKey: AKVHJCGRFMXIFX-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.43, ALogP 1.29, HBA 9, HBD 3, PSA 138.16, QED 0.29
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N2CCN(c3ccccc3)CC2)nc1)NO
InChIKey: CIIHHUFTGHXQOU-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 426.52, ALogP 1.99, HBA 7, HBD 3, PSA 110.69, QED 0.3
Compound (SMILES): COc1ccc(N2CCN(c3ncc(C(=O)NCCCCCCC(=O)NO)cn3)CC2)cc1
InChIKey: IFHBRRHGEJIILJ-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 456.55, ALogP 2, HBA 8, HBD 3, PSA 119.92, QED 0.27
Compound (SMILES): COCCN1CCN(c2ncc(C(=O)NCCCCCCC(=O)NO)cn2)CC1
InChIKey: KLUCUBPRBAQVGH-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 408.5, ALogP 0.43, HBA 8, HBD 3, PSA 119.92, QED 0.26
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)nc1)NO
InChIKey: MGEHZZCFUZDREC-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 496.49, ALogP 1.8, HBA 9, HBD 3, PSA 136.47, QED 0.26
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N2CCOC(CO)C2)nc1)NO
InChIKey: MDWVRXTZYRBEEA-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 381.43, ALogP -0.14, HBA 8, HBD 4, PSA 136.91, QED 0.25
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N2CCC[C@@H](O)C2)nc1)NO
InChIKey: YPXPQQAVWRHUCR-CQSZACIVSA-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 365.43, ALogP 0.62, HBA 7, HBD 4, PSA 127.68, QED 0.29
Compound (SMILES): NC(=O)C1CCN(c2ncc(C(=O)NCCCCCCC(=O)NO)cn2)CC1
InChIKey: ZAOCGWQOQOSCFO-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.46, ALogP 0.36, HBA 7, HBD 4, PSA 150.54, QED 0.25
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N2CCC(O)(c3ccccc3)CC2)nc1)NO
InChIKey: ZXJFDBMEDUAKKA-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 441.53, ALogP 2.15, HBA 7, HBD 4, PSA 127.68, QED 0.25
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N2CCC(O)(c3ccc(Cl)cc3)CC2)nc1)NO
InChIKey: PHOHJDBVOXVDQZ-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 475.98, ALogP 2.8, HBA 7, HBD 4, PSA 127.68, QED 0.24
Compound (SMILES): CN(C)[C@@H]1CCN(c2ncc(C(=O)NCCCCCCC(=O)NO)cn2)C1
InChIKey: XUWURQSLAYAHGE-OAHLLOKOSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 378.48, ALogP 0.8, HBA 7, HBD 3, PSA 110.69, QED 0.31
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N2CCC[C@H]2CO)nc1)NO
InChIKey: COSOGRIKDQLWAQ-AWEZNQCLSA-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 365.43, ALogP 0.62, HBA 7, HBD 4, PSA 127.68, QED 0.27
Compound (SMILES): CN1CCN(c2ncc(C(=O)NCCCCCCC(=O)NO)cn2)C(c2ccccc2)C1
InChIKey: KNWTWZNBBOELKZ-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 440.55, ALogP 2.16, HBA 7, HBD 3, PSA 110.69, QED 0.29
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N2CCN(c3ccc(F)cc3)CC2)nc1)NO
InChIKey: NJNGRVNUTAYSJH-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 444.51, ALogP 2.13, HBA 7, HBD 3, PSA 110.69, QED 0.29
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N2CCCNCC2)nc1)NO
InChIKey: AZNFDWNOBQRFOK-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 364.45, ALogP 0.46, HBA 7, HBD 4, PSA 119.48, QED 0.29
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N2CCCCC2)nc1)NO
InChIKey: XUMQBUQSEYWIDW-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 349.44, ALogP 1.65, HBA 6, HBD 3, PSA 107.45, QED 0.36
Compound (SMILES): CN1CCN(c2ncc(C(=O)NCCCCCCC(=O)NO)cn2)CC1
InChIKey: LQKVGVHGQQSYTH-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 364.45, ALogP 0.41, HBA 7, HBD 3, PSA 110.69, QED 0.33
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CCCC2)CC1)C(=O)NC1(C#N)CC1
InChIKey: SNHOBOKULKSZIU-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.46, ALogP 2.94, HBA 3, HBD 2, PSA 85.23, QED 0.77
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)OCCO2)C(=O)NC1(C#N)CC1
InChIKey: SPFPXVZAXMQYRP-LBPRGKRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.4, ALogP 1.12, HBA 5, HBD 2, PSA 103.69, QED 0.74
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1)C(=O)NC1(C#N)CC1
InChIKey: QNEGZDNBJSQVAN-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 474.51, ALogP 1.71, HBA 5, HBD 3, PSA 117.57, QED 0.58
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)NCC(C)(C)CO2)C(=O)NC1(C#N)CC1
InChIKey: QVEPUJVWVMPMMN-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.5, ALogP 1.72, HBA 5, HBD 3, PSA 106.49, QED 0.62
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCN(Cc1ccccc1)C2=O)C(=O)NC1(C#N)CC1
InChIKey: HSECIQLWCNQZCS-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.55, ALogP 2.8, HBA 4, HBD 2, PSA 105.54, QED 0.62
Compound (SMILES): N#CC1(NC(=O)C2(NC(=O)N3CCC4(CCCC4)CC3)CCCCC2)CC1
InChIKey: VMHUZXIKHJBMFK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 372.51, ALogP 3.23, HBA 3, HBD 2, PSA 85.23, QED 0.8
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCN(C1CC1)CC2)C(=O)NC1(C#N)CC1
InChIKey: ZJMNNURDJNZLHH-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 437.54, ALogP 2.62, HBA 4, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC2)C(=O)NC1(C#N)CC1
InChIKey: FRXAKVHWABXMGZ-LBPRGKRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.4, ALogP 2.16, HBA 3, HBD 2, PSA 85.23, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@H](CC(F)(F)Cc2ccccc2)NC(=O)N2CCC3(CC2)CC3)CC1
InChIKey: AXVMAPSVAWPASZ-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 430.5, ALogP 3.38, HBA 3, HBD 2, PSA 85.23, QED 0.7
Compound (SMILES): CC(F)(F)C[C@H](NS(=O)(=O)N1CCC2(CCCC2)CC1)C(=O)NC1(C#N)CC1
InChIKey: UKNHAMBXKRGPNU-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin K. This protein is obtained as an inactive enzyme from Sanofi-Aventis, Frankfurt, Germany.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 418.51, ALogP 2.06, HBA 4, HBD 2, PSA 102.3, QED 0.66
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCC(C)(C)O2)C(=O)NC1(C#N)CC1
InChIKey: UHJIJVSKCNIUQD-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 412.48, ALogP 2.71, HBA 4, HBD 2, PSA 94.46, QED 0.73
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CCCCC2)C1)C(=O)NC1(C#N)CC1
InChIKey: YGYPGVCFJLTCGO-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.46, ALogP 2.94, HBA 3, HBD 2, PSA 85.23, QED 0.77
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)OCc1ccccc12)C(=O)NC1(C#N)CC1
InChIKey: HBLWSGSCUSFXJE-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.47, ALogP 2.8, HBA 4, HBD 2, PSA 94.46, QED 0.75
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CCCc3ccccc32)C1)C(=O)NC1(C#N)CC1
InChIKey: WKXBMIIFIYFZLO-HXBUSHRASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.5, ALogP 3.26, HBA 3, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCOC12CCCCC2)C(=O)NC1(C#N)CC1
InChIKey: LDWXRGQIGSNOCF-ZDUSSCGKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 384.43, ALogP 2.27, HBA 4, HBD 2, PSA 94.46, QED 0.76
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CC2(CCN(C3CC3)CC2)C1)C(=O)NC1(C#N)CC1
InChIKey: UPGVOWXXAVOTAA-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.48, ALogP 1.84, HBA 4, HBD 2, PSA 88.47, QED 0.7
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC(=O)N(CC1CC1)C2)C(=O)NC1(C#N)CC1
InChIKey: UHKYDXLKAPAQBJ-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin K. This protein is obtained as an inactive enzyme from Sanofi-Aventis, Frankfurt, Germany.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.52, ALogP 2.01, HBA 4, HBD 2, PSA 105.54, QED 0.62
Compound (SMILES): CCCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCN(c1ccc(OC)cc1)C2)C(=O)NC1(C#N)CC1
InChIKey: OHDQDHGEJABHEL-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 517.62, ALogP 4.06, HBA 5, HBD 2, PSA 97.7, QED 0.51
Compound (SMILES): CCCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCN(C1CC1)CC2)C(=O)NC1(C#N)CC1
InChIKey: RHHVUDLUXPBHLT-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.59, ALogP 3.4, HBA 4, HBD 2, PSA 88.47, QED 0.58
Compound (SMILES): N#CC1(NC(=O)[C@H](CC(F)(F)Cc2ccccc2)NC(=O)N2CCC3(CC2)CCN(C2CC2)CC3)CC1
InChIKey: XERMNVUWYPYRPN-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 513.63, ALogP 3.85, HBA 4, HBD 2, PSA 88.47, QED 0.55
Compound (SMILES): CCCC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CC2)C(=O)NC1(C#N)CC1
InChIKey: PJOCENBBWQXQGY-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 382.46, ALogP 2.94, HBA 3, HBD 2, PSA 85.23, QED 0.71
Compound (SMILES): CN1CCC(C#N)(NC(=O)[C@H](CC(C)(F)F)NC(=O)N2CCC3(CC2)CC3)CC1
InChIKey: QLCDJMHVAVRDAU-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 411.5, ALogP 2.09, HBA 4, HBD 2, PSA 88.47, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCC2(CC1)OCCO2)C(=O)NC1(C#N)CC1
InChIKey: XQXKQNUGARSKND-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 363.46, ALogP 1.62, HBA 5, HBD 2, PSA 100.45, QED 0.75
Compound (SMILES): CC(F)(F)C[C@H](NC(=O)N1CCC2(CCCCC2)CC1)C(=O)NC1(C#N)CC1
InChIKey: JRWQDVOHQWLANK-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Enzyme Inhibition Assay: Determination of the enzymatic activity of the catalytic domain of human Cathepsin S. This protein is obtained as an inactive enzyme from R&D Systems, Wiesbaden, Germany (catalog No. 1183-CY).
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 396.48, ALogP 3.33, HBA 3, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3cccc(NC(=O)C4CC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: LFVHUYXYEQYBQS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Alpha Screen Assay : AKT1 activity was assayed using the GSK3-derived biotinylated peptide substrate, crosstide (biotin-GRPRTSSFAEG), and AlphaScreen™ (Amplified Luminescent Proximity Homogeneous Assay) technology.
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 515.62, ALogP 5.42, HBA 7, HBD 3, PSA 124.74, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIKey: YQFLDUBZECPVCJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 531.66, ALogP 6.05, HBA 7, HBD 3, PSA 124.74, QED 0.25
Compound (SMILES): CC(=O)OC(C)(C)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIKey: DKADWWCHCFQWRZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 575.67, ALogP 5.35, HBA 9, HBD 3, PSA 151.04, QED 0.22
Compound (SMILES): CC(C)(O)C(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIKey: GRDNCQFNSUBTSA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 533.64, ALogP 4.78, HBA 8, HBD 4, PSA 144.97, QED 0.25
Compound (SMILES): C[C@H](O)CNC(=O)c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIKey: DOCHXEHAHKHVRX-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Thermal Shift Assay : Protein-ligand binding was identified with the thermal shift assay which is based on the ligand-induced stabilization of the protein tertiary structure. The thermal stability of the ligand-Akt1 complex was assessed by subjecting the complex to a set temperature gradient and by comparison of the meltion temperature of the Akt1-ligand complex with the melting temperature of the protein alone.
Measurement: Kd = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.64, ALogP 4.18, HBA 8, HBD 4, PSA 144.97, QED 0.25