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Compound Detail

CHEMBL3634969

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Cc1cc(S(=O)(=O)N(CCCCCN)[C@H](C)C(=O)NO)ccc1F.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3634969
Phase Preclinical
Structure Type MOL
InChI Key ACRUJKUSBGZICI-UTONKHPSSA-N
Parent Compound CHEMBL3635072
Active Moiety CHEMBL3635072
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
1.15
ALogP
5
HBA
3
HBD
112.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H25F4N3O6S
MW 475.46
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.25

Activity Summary

IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 5.89 5.49 1300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 1300.0 nM 5.89 Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift p... 26492514
Lethal factor IC50 = 8200.0 nM 5.09 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