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Compound Detail

CHEMBL167455

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O=C(CCCCCNC(=O)c1ccc(O)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL167455
Phase Preclinical
Structure Type MOL
InChI Key JORFILXLFWALBT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
1.19
ALogP
4
HBA
4
HBD
98.7
PSA (Ų)
0.34
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 C13H18N2O4
MW 266.30
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.27

Activity Summary

IC50 1 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 6.83 6.83 149.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 149.0 nM 6.83 Concentration required to inhibit human Histone deacetylase (HDAC) enzyme by 50% 11831887

Literature References

PubMed DOI Target Context # Activities
11831887 10.1021/jm015568c Histone deacetylase 2

Data from ChEMBL 36 via Core Engine