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Compound Detail

CHEMBL271677

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CCCC(CCC)C(=O)OCCSS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271677
Phase Preclinical
Structure Type MOL
InChI Key ZHKBCGORMGLCBI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

282.4
MW (Da)
2.44
ALogP
5
HBA
0
HBD
60.4
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 C11H22O4S2
MW 282.43
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness -0.51

Activity Summary

IC50 2 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 5.02 5.02 9600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 9600.0 nM 5.02 Inhibition of human HDAC in HeLa cells 18294844

Literature References

PubMed DOI Target Context # Activities
18294844 10.1016/j.bmcl.2008.02.007 Histone deacetylase 2
18294844 10.1016/j.bmcl.2008.02.007 A549 1

Data from ChEMBL 36 via Core Engine