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Compound Detail

CHEMBL490259

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CC(/C=C/C(=O)NCCCC(=O)NO)=C\c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490259
Phase Preclinical
Structure Type MOL
InChI Key FUYOFGPPVLTBJP-OKLKQMLOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
2.05
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.24
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N2O3
MW 288.35
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.05

Activity Summary

IC50 2 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 4.64 4.64 22850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 22850.0 nM 4.64 Inhibition of HDAC from human HeLa cells 18672316

Literature References

PubMed DOI Target Context # Activities
18672316 10.1016/j.ejmech.2008.06.020 Histone deacetylase 1
18672316 10.1016/j.ejmech.2008.06.020 HeLa 1

Data from ChEMBL 36 via Core Engine