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Compound Detail

CHEMBL203745

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CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203745
Phase Preclinical
Structure Type MOL
InChI Key XDFIVMCCYJGRCH-QPUJVOFHSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
1.33
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H19FN2O4S
MW 318.37
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.49

Activity Summary

IC50 2 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 7.17 6.905 67.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 67.0 nM 7.17 Inhibition of LF by FRET assay 16338135
Lethal factor IC50 = 230.0 nM 6.64 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