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Compound Detail

CHEMBL82989

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CC(/C=C/C(=O)NO)=C\c1ccc(N(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL82989
Phase Preclinical
Structure Type MOL
InChI Key QVAIQTXMOLILPY-XNCKMFOHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
2.22
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.37
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 C14H18N2O2
MW 246.31
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.14

Activity Summary

IC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 6.1 6.1 788.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 788.0 nM 6.1 Inhibition of histone deacetylase (HDAC) activity in HeLa cell nuclear extract 15109636

Literature References

PubMed DOI Target Context # Activities
15109636 10.1016/j.bmcl.2004.03.012 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine