lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)CCONCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: MKWAVLAGRZELNQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 603.36, ALogP 2.17, HBA 8, HBD 4, PSA 125.99, QED 0.17
Compound (SMILES): O=C(NOCCO)c1cc(CNOCCCO)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: LMKDAMCBWRWHIT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 555.29, ALogP 2.51, HBA 7, HBD 5, PSA 112.08, QED 0.16
Compound (SMILES): CNC(=O)CONCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: BGAXIYVYWIJDNQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 568.29, ALogP 1.87, HBA 7, HBD 5, PSA 120.95, QED 0.16
Compound (SMILES): CONCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: HOVDQMQICNYYLL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 511.24, ALogP 2.76, HBA 6, HBD 4, PSA 91.85, QED 0.24
Compound (SMILES): CC(C)(O)CONCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: XRPZIRVAHVILRN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 569.32, ALogP 2.9, HBA 7, HBD 5, PSA 112.08, QED 0.16
Compound (SMILES): C[S+]([O-])CCONCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: KRLVJGDCIOMJDA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 587.36, ALogP 2.51, HBA 7, HBD 4, PSA 114.91, QED 0.13
Compound (SMILES): CON(C=O)Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
InChIKey: XZFVHZABQFLECU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 539.25, ALogP 2.63, HBA 6, HBD 3, PSA 100.13, QED 0.19
Compound (SMILES): CCC(=O)N(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)OC
InChIKey: HLVABCCFSGZLMQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 567.3, ALogP 3.41, HBA 6, HBD 3, PSA 100.13, QED 0.23
Compound (SMILES): CON(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)C(=O)C(C)C
InChIKey: UWVIKPAJJNWMLH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 581.33, ALogP 3.65, HBA 6, HBD 3, PSA 100.13, QED 0.23
Compound (SMILES): CON(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)C(=O)CO
InChIKey: QTXJVCLPGFQMTH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 569.27, ALogP 1.99, HBA 7, HBD 4, PSA 120.36, QED 0.2
Compound (SMILES): COCC(=O)N(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)OC
InChIKey: LCDDCRXZLRTYOP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 583.3, ALogP 2.64, HBA 7, HBD 3, PSA 109.36, QED 0.21
Compound (SMILES): C#Cc1ccc(Nc2c(C(=O)NOCCO)cc(CN(OC)C(C)=O)c(F)c2F)c(F)c1
InChIKey: DXASLIYEYVOZDT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 451.4, ALogP 2.39, HBA 6, HBD 3, PSA 100.13, QED 0.31
Compound (SMILES): C#Cc1ccc(Nc2c(C(=O)NOCCO)cc(CN(OC)C(=O)CC)c(F)c2F)c(F)c1
InChIKey: RJLQTPYRHSOPEK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 465.43, ALogP 2.78, HBA 6, HBD 3, PSA 100.13, QED 0.28
Compound (SMILES): C#Cc1ccc(Nc2c(C(=O)NOCCO)cc(CN(OC)C(=O)C(C)C)c(F)c2F)c(F)c1
InChIKey: ZMZFAUADMNYXLD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 479.46, ALogP 3.03, HBA 6, HBD 3, PSA 100.13, QED 0.28
Compound (SMILES): CC1(C)CON(Cc2cc(C(=O)NOCCO)c(Nc3ccc(I)cc3F)c(F)c2F)C1=O
InChIKey: PNKLSORQFNHZSQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 579.31, ALogP 3.41, HBA 6, HBD 3, PSA 100.13, QED 0.25
Compound (SMILES): C#Cc1ccc(Nc2c(C(=O)NOCCO)cc(CN3OCCCC3=O)c(F)c2F)c(F)c1
InChIKey: OWPJTTWMJIJFQE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 463.41, ALogP 2.54, HBA 6, HBD 3, PSA 100.13, QED 0.32
Compound (SMILES): C#Cc1ccc(Nc2c(C(=O)NOCCO)cc(CN3OCCC3=O)c(F)c2F)c(F)c1
InChIKey: UUVWNZYENDJHMQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 449.39, ALogP 2.15, HBA 6, HBD 3, PSA 100.13, QED 0.32
Compound (SMILES): O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCN(C3CCC3)CC2)ncn1
InChIKey: WIMZEUVQQDDDSS-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: In Vitro Inhibition Assay: In vitro tests for determination of the activity and selectivity of HIF prolyl 4-hydroxylase inhibitors. Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 367.42, ALogP 0.21, HBA 9, HBD 1, PSA 100.76, QED 0.7
Compound (SMILES): O=C(O)C1CN(c2cc(-n3[nH]cc(-n4ccnc4)c3=O)ncn2)C1
InChIKey: DFADBYAZNRSFSX-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: In Vitro Inhibition Assay: In vitro tests for determination of the activity and selectivity of HIF prolyl 4-hydroxylase inhibitors. Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 327.3, ALogP -0.34, HBA 8, HBD 2, PSA 121.93, QED 0.67
Compound (SMILES): CN(C)C1CN(c2cc(-n3[nH]cc(-n4ccnn4)c3=O)ncn2)C1
InChIKey: ARDATQFYPQIXGM-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: In Vitro Inhibition Assay: In vitro tests for determination of the activity and selectivity of HIF prolyl 4-hydroxylase inhibitors. Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 327.35, ALogP -0.71, HBA 9, HBD 1, PSA 100.76, QED 0.68
Compound (SMILES): N#Cc1cn(-c2c[nH]n(-c3cc(N4CCC(F)(F)C4)ncn3)c2=O)nn1
InChIKey: DMYIZCJYDSGRIN-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: In Vitro Inhibition Assay: In vitro tests for determination of the activity and selectivity of HIF prolyl 4-hydroxylase inhibitors. Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.3, ALogP 0.25, HBA 9, HBD 1, PSA 121.31, QED 0.71
Compound (SMILES): N#Cc1cn(-c2c[nH]n(-c3cc(N4CC(F)(F)C4)ncn3)c2=O)cn1
InChIKey: LTYUTCNLXNNVGO-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: In Vitro Inhibition Assay: In vitro tests for determination of the activity and selectivity of HIF prolyl 4-hydroxylase inhibitors. Hydroxylated HIF bonds specifically to the von Hippel-Lindau protein-elongin B-elongin C complex (VBC complex). This interaction occurs only if HIF is hydroxylated on a conserved prolyl radical. It is the basis for the biochemical determination of HIF prolyl hydroxylase activity. The test is carried out as described [Oehme F., Jonghaus W., Narouz-Ott L., Huetter J., Flamme I., Anal. Biochem. 330 (1), 74-80 (2004)].
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 344.29, ALogP 0.47, HBA 8, HBD 1, PSA 108.42, QED 0.74
Compound (SMILES): CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccccc2F)c2ccccc2F)cc1
InChIKey: PXGXYAACUCACLK-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 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)(c1ccccc1F)c1ccccc1F
InChIKey: XXYGJEOSLKEYKY-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 496.55, ALogP 5.09, HBA 4, HBD 3, PSA 87.66, QED 0.14
Compound (SMILES): COC(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)(c1ccccc1F)c1ccccc1F
InChIKey: PSHNWWBJXFQVNM-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 510.58, ALogP 5.43, HBA 4, HBD 2, PSA 78.87, QED 0.15
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)cc1)NO
InChIKey: HVADYLZKKIMJME-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 518.51, ALogP 4.71, HBA 4, HBD 4, PSA 98.66, QED 0.1
Compound (SMILES): CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)cc1
InChIKey: AKAQIBHYTWPOBS-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 532.53, ALogP 5.06, HBA 4, HBD 3, PSA 89.87, QED 0.11
Compound (SMILES): COC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1ccc(F)cc1F)c1ccc(F)cc1F
InChIKey: CTYDTYDAFZRHDG-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 532.53, ALogP 5.37, HBA 4, HBD 3, PSA 87.66, QED 0.1
Compound (SMILES): COC(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)(c1ccc(F)cc1F)c1ccc(F)cc1F
InChIKey: HYCMHEHTQWMTJC-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 546.56, ALogP 5.71, HBA 4, HBD 2, PSA 78.87, QED 0.1
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C(O)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)cc1)NO
InChIKey: LWVOUTJHSOJRLB-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 518.51, ALogP 4.71, HBA 4, HBD 4, PSA 98.66, QED 0.1
Compound (SMILES): CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)cc1
InChIKey: FUZRYYGVCHLUJX-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 532.53, ALogP 5.06, HBA 4, HBD 3, PSA 89.87, QED 0.11
Compound (SMILES): COC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1
InChIKey: XMVMDNMZOYIMDX-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 532.53, ALogP 5.37, HBA 4, HBD 3, PSA 87.66, QED 0.1
Compound (SMILES): COC(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1
InChIKey: VOKBKLDMAUNMAG-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 546.56, ALogP 5.71, HBA 4, HBD 2, PSA 78.87, QED 0.1
Compound (SMILES): Cc1cc(F)ccc1C(O)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccc(F)cc1C
InChIKey: LQGNYHYDYAWRAO-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 510.58, ALogP 5.05, HBA 4, HBD 4, PSA 98.66, QED 0.13
Compound (SMILES): COC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1ccc(F)cc1C)c1ccc(F)cc1C
InChIKey: HOZJFPBDJRYGNP-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 524.61, ALogP 5.71, HBA 4, HBD 3, PSA 87.66, QED 0.12
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C(O)(c2ccc(F)cc2)c2ccccn2)cc1)NO
InChIKey: LSXWQXSAGXJKMQ-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 465.53, ALogP 3.69, HBA 5, HBD 4, PSA 111.55, QED 0.2
Compound (SMILES): CN(CCCCCCC(=O)NO)C(=O)c1ccc(C(O)(c2ccc(F)cc2)c2ccccn2)cc1
InChIKey: DLGFEVSOZNKXJR-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 479.55, ALogP 4.03, HBA 5, HBD 3, PSA 102.76, QED 0.22
Compound (SMILES): COC(c1ccc(F)cc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccccn1
InChIKey: YRHJCHAZHFXBBF-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 479.55, ALogP 4.34, HBA 5, HBD 3, PSA 100.55, QED 0.2
Compound (SMILES): COC(c1ccc(F)cc1)(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)c1ccccn1
InChIKey: QUGNTSVOMDFLFY-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 493.58, ALogP 4.69, HBA 5, HBD 2, PSA 91.76, QED 0.22
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C(O)(c2nccs2)c2nccs2)cc1)NO
InChIKey: BROBOEPOZIITSK-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 460.58, ALogP 3.07, HBA 8, HBD 4, PSA 124.44, QED 0.2
Compound (SMILES): O=C(CCCCCCNC(=O)c1cccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)c1)NO
InChIKey: LLMKLJYVKDDDFV-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 482.53, ALogP 4.43, HBA 4, HBD 4, PSA 98.66, QED 0.14
Compound (SMILES): CN(CCCCCCC(=O)NO)C(=O)c1cccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)c1
InChIKey: PUNGPNWMLLKILJ-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 496.55, ALogP 4.78, HBA 4, HBD 3, PSA 89.87, QED 0.15
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C(O)(c2ccc(F)cc2)C(F)(F)F)cc1)NO
InChIKey: PJRCWIUIGQCQES-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 456.44, ALogP 3.81, HBA 4, HBD 4, PSA 98.66, QED 0.19
Compound (SMILES): COC(c1ccc(F)cc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)C(F)(F)F
InChIKey: BMKKVAXKPSWHHO-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 470.46, ALogP 4.46, HBA 4, HBD 3, PSA 87.66, QED 0.2
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(C2(c3ccc(F)cc3)CCCO2)cc1)NO
InChIKey: ABGCEFDJNXIKQT-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 428.5, ALogP 4.07, HBA 4, HBD 3, PSA 87.66, QED 0.3
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N(CCO)c2ccccc2)nc1)NO
InChIKey: CURWPFBNTHXHSD-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 401.47, ALogP 1.79, HBA 7, HBD 4, PSA 127.68, QED 0.24
Compound (SMILES): O=C(CCCCCCNC(=O)c1cccc(C(O)(c2ccccn2)c2ccccn2)c1)NO
InChIKey: ZTRSXNAGKPRTCP-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 448.52, ALogP 2.95, HBA 6, HBD 4, PSA 124.44, QED 0.2
Compound (SMILES): COC(c1cccc(C(=O)NCCCCCCC(=O)NO)c1)(c1ccccn1)c1ccccn1
InChIKey: XIZTTYRAACRRHH-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.55, ALogP 3.6, HBA 6, HBD 3, PSA 113.44, QED 0.22
Compound (SMILES): CN(C)C(=O)c1ccc(C(O)(c2ccccc2)c2ccc(C(=O)NCCCCCCC(=O)NO)cc2)cc1
InChIKey: NNSZWLSWUJJUNW-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 517.63, ALogP 3.86, HBA 5, HBD 4, PSA 118.97, QED 0.13
Compound (SMILES): CN(C)C(=O)c1cccc(C(O)(c2ccccc2)c2ccc(C(=O)NCCCCCCC(=O)NO)cc2)c1
InChIKey: PCSONGOQRPCZOC-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 517.63, ALogP 3.86, HBA 5, HBD 4, PSA 118.97, QED 0.13
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N(c2ccc(F)cc2)c2ccc(F)cc2)nc1)NO
InChIKey: ITCJOGPZBYEIPY-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.49, ALogP 4.41, HBA 6, HBD 3, PSA 107.45, QED 0.22
Compound (SMILES): NC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1
InChIKey: FTUQVLORSVUBPV-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.51, ALogP 4.11, HBA 5, HBD 2, PSA 101.21, QED 0.46
Compound (SMILES): COC(c1ccccc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1ccc(C(=O)N(C)C)cc1
InChIKey: OGLBTOPNTDYJOH-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 531.65, ALogP 4.51, HBA 5, HBD 3, PSA 107.97, QED 0.13
Compound (SMILES): COC(c1ccccc1)(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1cccc(C(=O)N(C)C)c1
InChIKey: RDZTZGUXDHOQTC-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 531.65, ALogP 4.51, HBA 5, HBD 3, PSA 107.97, QED 0.13
Compound (SMILES): O=C(O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1
InChIKey: QQEKYJQTJYWXBV-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 = 1251 nM (pChEMBL 5.900000095367432)
Descriptors: MW 418.5, ALogP 4.71, HBA 5, HBD 2, PSA 95.42, QED 0.44