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Compound Detail

CHEMBL2403467

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COc1cccc(CC(=O)Nc2ccc3cc(C(=O)NO)sc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2403467
Phase Preclinical
Structure Type MOL
InChI Key ZEPWSKDPYWZRTG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.21
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O4S
MW 356.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 600.0 nM 6.22 Cytotoxicity against human HCT116 cells after 5 days by Alamar Blue assay 23768910

Literature References

PubMed DOI Target Context # Activities
23768910 10.1016/j.bmcl.2013.05.053 Histone deacetylase 2
23768910 10.1016/j.bmcl.2013.05.053 HCT-116 1

Data from ChEMBL 36 via Core Engine