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Compound Detail

CHEMBL490229

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COc1ccc(Br)c(/C=C/NNC(=O)CCCCCC(=O)NO)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490229
Phase Preclinical
Structure Type MOL
InChI Key IUYNTLXWOYMSNH-MDZDMXLPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

400.3
MW (Da)
2.51
ALogP
5
HBA
4
HBD
99.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22BrN3O4
MW 400.27
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.42

Activity Summary

IC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL5541
 IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 22.0 nM 7.66 Inhibition of Plasmodium falciparum HDAC1 expressed in Drosophila melanogaster S... 19317450

Literature References

PubMed DOI Target Context # Activities
19317450 10.1021/jm801654y MM1.S 1
19317450 10.1021/jm801654y Histone deacetylase 1
19317450 10.1021/jm801654y Plasmodium falciparum 1
19317450 10.1021/jm801654y ADMET 1

Data from ChEMBL 36 via Core Engine