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Compound Detail

CHEMBL143802

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COc1ccc(C(=O)NCCCCCC(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL143802
Phase Preclinical
Structure Type MOL
InChI Key ZSXRABTZDFXDGV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
1.49
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H20N2O4
MW 280.32
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.54

Activity Summary

IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase HD2
CHEMBL4919
 IC50 6.85 6.85 140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase HD2 IC50 = 140.0 nM 6.85 Inhibitory concentration against maize Histone deacetylase 2 14613312
Histone deacetylase HD2 IC50 = 140.0 nM 6.85 Inhibition of maize Histone deacetylase 2 (HD-2) activity 10579829

Literature References

PubMed DOI Target Context # Activities
14613312 10.1021/jm0303094 Histone deacetylase HD2 1
10579829 10.1021/jm991091h Histone deacetylase HD2 1

Data from ChEMBL 36 via Core Engine