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Compound Detail

CHEMBL2382058

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COc1ccc(/C=C/C(=O)c2cccs2)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2382058
Phase Preclinical
Structure Type MOL
InChI Key HTYUMEFJERFJPJ-GQCTYLIASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

323.2
MW (Da)
4.42
ALogP
3
HBA
0
HBD
26.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11BrO2S
MW 323.21
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.82

Activity Summary

IC50 2 meas. best 4.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-638
CHEMBL614935
 IC50 4.78 4.78 16620.0 1
T47D
CHEMBL614361
 IC50 4.66 4.66 21880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-638 IC50 = 16620.0 nM 4.78 Cytotoxicity against human SNU638 cells by MTT assay 23608763
T47D IC50 = 21880.0 nM 4.66 Cytotoxicity against human T47D cells by MTT assay 23608763

Literature References

PubMed DOI Target Context # Activities
23608763 10.1016/j.bmcl.2013.03.106 DNA topoisomerase 2-alpha 2
23608763 10.1016/j.bmcl.2013.03.106 DNA topoisomerase 1 2
23608763 10.1016/j.bmcl.2013.03.106 SNU-638 1
23608763 10.1016/j.bmcl.2013.03.106 T47D 1
23608763 10.1016/j.bmcl.2013.03.106 Procathepsin L 1
23608763 10.1016/j.bmcl.2013.03.106 Cathepsin B 1

Data from ChEMBL 36 via Core Engine