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Compound Detail

CHEMBL426112

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CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426112
Phase Preclinical
Structure Type MOL
InChI Key HWVMQYMKOSBCAX-SNVBAGLBSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
0.49
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H16N2O4S
MW 272.33
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.12

Activity Summary

IC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 5.96 5.535 1100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 1100.0 nM 5.96 Inhibition of LF by FRET assay 16338135
Lethal factor IC50 = 7800.0 nM 5.11 Inhibition of LF by MACK assay 16338135

Literature References

PubMed DOI Target Context # Activities
16338135 10.1016/j.bmcl.2005.10.088 Lethal factor 2

Data from ChEMBL 36 via Core Engine