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Compound Detail

CHEMBL147520

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CC(C)n1cc(C(=O)c2ccccc2)cc1/C=C/C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147520
Phase Preclinical
Structure Type MOL
InChI Key BOAJVONOQDXLTK-CMDGGOBGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
2.82
ALogP
4
HBA
2
HBD
71.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N2O3
MW 298.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.44

Activity Summary

IC50 1 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 4.28 4.28 53000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 53000.0 nM 4.28 Inhibitory concentration against histone deacetylase 14613312

Literature References

PubMed DOI Target Context # Activities
14613312 10.1021/jm0303094 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine