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Compound Detail

CHEMBL201020

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O=C(O)CN1C(=O)/C(=C/c2ncc(-c3ccc(Br)cc3)s2)SC1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201020
Phase Preclinical
Structure Type MOL
InChI Key NODKHKFIEDWPSF-YHYXMXQVSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
3.86
ALogP
6
HBA
1
HBD
70.5
PSA (Ų)
0.57
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 C15H9BrN2O3S3
MW 441.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.61

Activity Summary

IC50 2 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 5.36 5.36 4365.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 4400.0 nM 5.36 Inhibitory activity against anthrax lethal factor metalloprotease 16392787
Lethal factor IC50 = 4365.16 nM 5.36 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