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Compound Detail

CHEMBL312400

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CC(CCC(=O)NO)Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL312400
Phase Preclinical
Structure Type MOL
InChI Key BRQPIWNEGCCLGV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

396.9
MW (Da)
3.61
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.47
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 C18H21ClN2O4S
MW 396.90
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.88

Activity Summary

IC50 1 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 5.93 5.93 1170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 1170.0 nM 5.93 Inhibition of histone deacetylase (HDAC) activity in HeLa cell nuclear extract 15109636

Literature References

PubMed DOI Target Context # Activities
15109636 10.1016/j.bmcl.2004.03.012 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine