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Compound Detail

CHEMBL5076794

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COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccc(C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5076794
Phase Preclinical
Structure Type MOL
InChI Key BLSYXNAYVNGVFA-UHFFFAOYSA-N
9
Targets
17
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
2.50
ALogP
5
HBA
3
HBD
92.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O4
MW 381.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.07

Activity Summary

IC50 16 meas. best 7.95
EC50 1 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.95 7.95 11.2 2
Histone deacetylase 1
CHEMBL325
 IC50 6.58 6.58 262.0 2
Histone deacetylase 2
CHEMBL1937
 IC50 6.47 6.47 336.0 2
Histone deacetylase 9
CHEMBL4145
 IC50 6.44 6.44 362.0 2
Histone deacetylase 3
CHEMBL1829
 IC50 6.19 6.19 641.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 6.08 6.08 831.8 2
Histone deacetylase 7
CHEMBL2716
 IC50 5.78 5.78 1653.0 2
Histone deacetylase 4
CHEMBL3524
 IC50 5.47 5.465 3388.4 2
No relevant target
CHEMBL2362975
 EC50 4.25 4.25 56300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 11.2 nM 7.95 Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as su... 33769811
Histone deacetylase 6 IC50 = 11.22 nM 7.95 Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as su... 33769811
Histone deacetylase 1 IC50 = 262.0 nM 6.58 Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substr... 33769811
Histone deacetylase 1 IC50 = 263.03 nM 6.58 Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substr... 33769811
Histone deacetylase 2 IC50 = 336.0 nM 6.47 Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(Ac)-AMC as substr... 33769811
Histone deacetylase 2 IC50 = 338.84 nM 6.47 Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(Ac)-AMC as substr... 33769811
Histone deacetylase 9 IC50 = 363.08 nM 6.44 Inhibition of recombinant HDAC9 (unknown origin) using Boc-Lys(trifluoroacetyl)-... 33769811
Histone deacetylase 9 IC50 = 362.0 nM 6.44 Inhibition of recombinant HDAC9 (unknown origin) using Boc-Lys(trifluoroacetyl)-... 33769811
Histone deacetylase 3 IC50 = 641.0 nM 6.19 Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as su... 33769811
Histone deacetylase 3 IC50 = 645.65 nM 6.19 Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as su... 33769811
Histone deacetylase 8 IC50 = 838.0 nM 6.08 Inhibition of recombinant HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-... 33769811
Histone deacetylase 8 IC50 = 831.76 nM 6.08 Inhibition of recombinant HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-... 33769811
Histone deacetylase 7 IC50 = 1653.0 nM 5.78 Inhibition of recombinant HDAC7 (unknown origin) using Boc-Lys(trifluoroacetyl)-... 33769811
Histone deacetylase 7 IC50 = 1659.59 nM 5.78 Inhibition of recombinant HDAC7 (unknown origin) using Boc-Lys(trifluoroacetyl)-... 33769811
Histone deacetylase 4 IC50 = 3388.44 nM 5.47 Inhibition of recombinant HDAC4 (unknown origin) using Boc-Lys(trifluoroacetyl)-... 33769811
Histone deacetylase 4 IC50 = 3431.0 nM 5.46 Inhibition of recombinant HDAC4 (unknown origin) using Boc-Lys(trifluoroacetyl)-... 33769811
No relevant target EC50 = 56300.0 nM 4.25 Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... 33769811

Literature References

PubMed DOI Target Context # Activities
33769811 10.1021/acs.jmedchem.0c01940 Unchecked 9
33769811 10.1021/acs.jmedchem.0c01940 No relevant target 5
33769811 10.1021/acs.jmedchem.0c01940 Histone deacetylase 6 3
33769811 10.1021/acs.jmedchem.0c01940 Histone deacetylase 3 2
33769811 10.1021/acs.jmedchem.0c01940 Histone deacetylase 1 2
33769811 10.1021/acs.jmedchem.0c01940 Histone deacetylase 2 2
33769811 10.1021/acs.jmedchem.0c01940 Histone deacetylase 8 2
33769811 10.1021/acs.jmedchem.0c01940 Histone deacetylase 4 2
33769811 10.1021/acs.jmedchem.0c01940 Histone deacetylase 7 2
33769811 10.1021/acs.jmedchem.0c01940 Histone deacetylase 9 2
33769811 10.1021/acs.jmedchem.0c01940 ADMET 1

Data from ChEMBL 36 via Core Engine