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Compound Detail

CHEMBL446705

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O=C(O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL446705
Phase Preclinical
Structure Type MOL
InChI Key IXQWMNJWCMXQFE-MLPAPPSSSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.2
MW (Da)
4.37
ALogP
5
HBA
1
HBD
87.8
PSA (Ų)
0.77
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 C16H9Cl2NO5S
MW 398.22
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.68

Activity Summary

IC50 2 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 5.25 5.25 5600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 5600.0 nM 5.25 Inhibitory activity against anthrax lethal factor metalloprotease 16392787
Lethal factor IC50 = 5623.41 nM 5.25 Inhibitory activity against anthrax lethal factor metalloprotease 16392787

Literature References

PubMed DOI Target Context # Activities
16392787 10.1021/jm050892j Lethal factor 2

Data from ChEMBL 36 via Core Engine