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Compound Detail

CHEMBL560426

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Cc1cc(C)n(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL560426
Phase Preclinical
Structure Type MOL
InChI Key KZNAGRFDTKAKQQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
5.63
ALogP
7
HBA
1
HBD
76.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N4O2S3
MW 466.61
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -2.60

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 11000.0 nM 4.96 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