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Compound Detail

CHEMBL204073

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CC(C)[C@@H](NS(=O)(=O)CCc1ccccc1)C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204073
Phase Preclinical
Structure Type MOL
InChI Key NTGRIGCAFDWJFQ-GFCCVEGCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
0.68
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H20N2O4S
MW 300.38
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.82

Activity Summary

IC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 4.92 4.92 11880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 11880.0 nM 4.92 Inhibition of LF by FRET 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