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Compound Detail

CHEMBL356579

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O=C(CCc1ccc(NC(=O)Cc2ccccc2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL356579
Phase Preclinical
Structure Type MOL
InChI Key DQIPOWGRCAHTJS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
2.31
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
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 -0.92

Activity Summary

IC50 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 6.17 6.17 670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 670.0 nM 6.17 Inhibition of histone deacetylase (HDAC) activity in DU-145 nuclear extracts 14711316

Literature References

PubMed DOI Target Context # Activities
14711316 10.1021/jm0303655 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine