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Compound Detail

CHEMBL3634973

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CC(=O)NCc1ccc(CN([C@H](C)C(=O)NO)S(=O)(=O)c2ccc(F)c(C)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3634973
Phase Preclinical
Structure Type MOL
InChI Key GYWYTQPIZBRUSZ-CQSZACIVSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
1.86
ALogP
5
HBA
3
HBD
115.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24FN3O5S
MW 437.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.52

Activity Summary

IC50 2 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 5.46 5.13 3500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 3500.0 nM 5.46 Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift p... 26492514
Lethal factor IC50 = 16000.0 nM 4.8 Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay 26492514

Literature References

PubMed DOI Target Context # Activities
26492514 10.1021/acs.jmedchem.5b01446 Lethal factor 2

Data from ChEMBL 36 via Core Engine