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Compound Detail

CHEMBL399925

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CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1cc(O)c(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399925
Phase Preclinical
Structure Type MOL
InChI Key PMBYXJDXDWLFMI-KTKRTIGZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
6.50
ALogP
4
HBA
4
HBD
89.8
PSA (Ų)
0.09
QED
1
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H43NO4
MW 433.63
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.57

Activity Summary

IC50 1 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 70000.0 nM 4.16 Inhibition of anthrax lethal factor by FRET assay 17574849

Literature References

PubMed DOI Target Context # Activities
17574849 10.1016/j.bmcl.2007.05.089 Lethal factor 1

Data from ChEMBL 36 via Core Engine