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Compound Detail

CHEMBL596542

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CCOc1c(S)cnn(-c2cc(Cl)cc(Cl)c2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL596542
Phase Preclinical
Structure Type MOL
InChI Key KJCURGSLCJXDEB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

317.2
MW (Da)
3.23
ALogP
5
HBA
1
HBD
44.1
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H10Cl2N2O2S
MW 317.20
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.63

Activity Summary

IC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of Bacillus anthracis sortase A by FRET assay 19781950

Literature References

PubMed DOI Target Context # Activities
19781950 10.1016/j.bmc.2009.08.067 Unchecked 2

Data from ChEMBL 36 via Core Engine