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Compound Detail

CHEMBL201413

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Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201413
Phase Preclinical
Structure Type MOL
InChI Key PHTDYRLBGIJZIK-LLVKDONJSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

286.4
MW (Da)
0.80
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.55
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 C12H18N2O4S
MW 286.35
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.16

Activity Summary

IC50 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 5.52 5.17 3000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 3000.0 nM 5.52 Inhibition of LF by FRET assay 16338135
Lethal factor IC50 = 15000.0 nM 4.82 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