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Compound Detail

CHEMBL550900

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CC(C)(C)c1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL550900
Phase Preclinical
Structure Type MOL
InChI Key FGXFYHLIZLRABT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
6.12
ALogP
5
HBA
1
HBD
59.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2O2S3
MW 428.60
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.10

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 13000.0 nM 4.89 Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by ... 19359184

Literature References

PubMed DOI Target Context # Activities
19359184 10.1016/j.bmc.2009.03.040 Lethal factor 1

Data from ChEMBL 36 via Core Engine