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Compound Detail

CHEMBL556471

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O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Cl)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL556471
Phase Preclinical
Structure Type MOL
InChI Key QTYWVPHQLOEFTC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

474.9
MW (Da)
6.50
ALogP
5
HBA
1
HBD
59.1
PSA (Ų)
0.37
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 C18H10ClF3N2O2S3
MW 474.94
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.40

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 10000.0 nM 5.0 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