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Compound Detail

CHEMBL3634966

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Cc1cc(S(=O)(=O)N(Cc2cccc(CN)c2)[C@H](C)C(=O)NO)ccc1F.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3634966
Phase Preclinical
Structure Type MOL
InChI Key CPYWSWQPPKXCCI-BTQNPOSSSA-N
Parent Compound CHEMBL3635061
Active Moiety CHEMBL3635061
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
1.68
ALogP
5
HBA
3
HBD
112.7
PSA (Ų)
0.49
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 C18H23ClFN3O4S
MW 431.92
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.47

Activity Summary

IC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 5.77 5.385 1700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 1700.0 nM 5.77 Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift p... 26492514
Lethal factor IC50 = 10000.0 nM 5.0 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