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Compound Detail

CHEMBL427195

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O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427195
Phase Preclinical
Structure Type MOL
InChI Key VCALAHVGQVBMSG-QPEQYQDCSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

379.9
MW (Da)
3.89
ALogP
5
HBA
1
HBD
70.8
PSA (Ų)
0.64
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 C16H10ClNO4S2
MW 379.85
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.73

Activity Summary

IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 6.05 6.05 891.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 900.0 nM 6.05 Inhibitory activity against anthrax lethal factor metalloprotease 16392787
Lethal factor IC50 = 891.25 nM 6.05 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