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Compound Detail

CHEMBL200384

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O=C(O)CN1C(=O)/C(=C/c2ccc(-c3cccs3)s2)SC1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200384
Phase Preclinical
Structure Type MOL
InChI Key PZQSQUMQKAMMNA-WDZFZDKYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

367.5
MW (Da)
3.76
ALogP
6
HBA
1
HBD
57.6
PSA (Ų)
0.66
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 C14H9NO3S4
MW 367.50
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -2.04

Activity Summary

IC50 2 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 5.64 5.64 2290.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 2300.0 nM 5.64 Inhibitory activity against anthrax lethal factor metalloprotease 16392787
Lethal factor IC50 = 2290.87 nM 5.64 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