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Compound Detail

CHEMBL51356

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Cc1ccc(C(=O)c2cc(/C=C/C(=O)NO)n(C)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL51356
Phase Preclinical
Structure Type MOL
InChI Key JUNHQBJCWZVSAT-BQYQJAHWSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
2.08
ALogP
4
HBA
2
HBD
71.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N2O3
MW 284.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.49

Activity Summary

IC50 5 meas. best 5.72
Ki 3 meas. best 5.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase HD2
CHEMBL4919
 Ki 5.95 5.95 1122.0 2
Histone deacetylase
CHEMBL2093865
 IC50 5.72 5.72 1900.0 1
Histone deacetylase HD2
CHEMBL4919
 IC50 5.72 5.72 1900.0 2
Unchecked
CHEMBL612545
 IC50 5.72 5.72 1900.0 1
Histone deacetylase 1
CHEMBL4001
 Ki 5.57 5.57 2691.5 1
Histone deacetylase 1
CHEMBL4001
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase HD2 Ki = 1122.02 nM 5.95 Binding affinity against Histone deacetylase 2 (HD2) in maize, expressed as bind... 11960489
Histone deacetylase HD2 Ki = 1122.02 nM 5.95 Experimental anti-HDAC (anti-histone deacetylase) activity of the compound 11405644
Histone deacetylase HD2 IC50 = 1900.0 nM 5.72 In vitro for anti-HD2 (Histone deacetylase 2) activity in maize 11960489
Histone deacetylase IC50 = 1900.0 nM 5.72 Inhibitory concentration against histone deacetylase 14613312
Histone deacetylase HD2 IC50 = 1900.0 nM 5.72 Inhibitory concentration against histone deacetylase activity 11405644
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of maize HD2 using [3H]acetate-labelled histone as substrate by liqui... 30245394
Histone deacetylase 1 Ki = 2691.53 nM 5.57 Binding affinity towards HDAC1 (Histone deacetylase 1) in mouse A20 cells, expre... 11960489
Histone deacetylase 1 IC50 = 4500.0 nM 5.35 In vitro for anti-HDAC1 (Histone deacetylase 1) activity in mouse A20 cells 11960489

Literature References

PubMed DOI Target Context # Activities
11405644 10.1021/jm015515v Histone deacetylase HD2 3
11960489 10.1021/jm011088+ Histone deacetylase HD2 2
11960489 10.1021/jm011088+ Histone deacetylase 1 2
30245394 10.1016/j.ejmech.2018.08.073 Unchecked 2
14613312 10.1021/jm0303094 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine