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Compound Detail

CHEMBL199465

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O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccccc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199465
Phase Preclinical
Structure Type MOL
InChI Key GXFALXCCPVRBRJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
2.33
ALogP
4
HBA
2
HBD
58.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10N2O2S2
MW 314.39
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.30

Activity Summary

IC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 5.92 5.92 1200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 1200.0 nM 5.92 Inhibitory activity against anthrax lethal factor metalloprotease 16392787
Lethal factor IC50 = 1202.26 nM 5.92 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