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Compound Detail

CHEMBL349015

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COc1ccc(NC(=O)CCCCCCC(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL349015
Phase Preclinical
Structure Type MOL
InChI Key MSLCDXFAGSLWKP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
2.48
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22N2O4
MW 294.35
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.58

Activity Summary

IC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 6.55 6.55 279.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 279.0 nM 6.55 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 3
11831887 10.1021/jm015568c HCT-116 1

Data from ChEMBL 36 via Core Engine