Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5072502

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc2[nH]cc(CCN(Cc3ccc(C(=O)NO)cc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5072502
Phase Preclinical
Structure Type MOL
InChI Key BOSHROJUQKKPJB-WUXMJOGZSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

515.6
MW (Da)
4.29
ALogP
6
HBA
4
HBD
124.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29N3O6
MW 515.57
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.40

Activity Summary

IC50 10 meas. best 7.51
EC50 1 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.51 7.51 30.7 2
Histone deacetylase 1
CHEMBL325
 IC50 6.11 6.11 771.0 2
Histone deacetylase 3
CHEMBL1829
 IC50 5.79 5.79 1613.0 2
Histone deacetylase 2
CHEMBL1937
 IC50 5.55 5.545 2818.4 2
Histone deacetylase 8
CHEMBL3192
 IC50 5.45 5.45 3548.1 2
No relevant target
CHEMBL2362975
 EC50 4.97 4.97 10800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 30.7 nM 7.51 Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as su... 33769811
Histone deacetylase 6 IC50 = 30.9 nM 7.51 Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as su... 33769811
Histone deacetylase 1 IC50 = 771.0 nM 6.11 Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substr... 33769811
Histone deacetylase 1 IC50 = 776.25 nM 6.11 Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substr... 33769811
Histone deacetylase 3 IC50 = 1613.0 nM 5.79 Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as su... 33769811
Histone deacetylase 3 IC50 = 1621.81 nM 5.79 Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as su... 33769811
Histone deacetylase 2 IC50 = 2818.38 nM 5.55 Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(Ac)-AMC as substr... 33769811
Histone deacetylase 2 IC50 = 2851.0 nM 5.54 Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(Ac)-AMC as substr... 33769811
Histone deacetylase 8 IC50 = 3590.0 nM 5.45 Inhibition of recombinant HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-... 33769811
Histone deacetylase 8 IC50 = 3548.13 nM 5.45 Inhibition of recombinant HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-... 33769811
No relevant target EC50 = 10800.0 nM 4.97 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 12
33769811 10.1021/acs.jmedchem.0c01940 Mus musculus 6
33769811 10.1021/acs.jmedchem.0c01940 Histone deacetylase 6 5
33769811 10.1021/acs.jmedchem.0c01940 No relevant target 5
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 ADMET 2
33769811 10.1021/acs.jmedchem.0c01940 Histone deacetylase 4 1
33769811 10.1021/acs.jmedchem.0c01940 Histone deacetylase 7 1
33769811 10.1021/acs.jmedchem.0c01940 Histone deacetylase 9 1

Data from ChEMBL 36 via Core Engine