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Compound Detail

CHEMBL251733

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CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL251733
Phase Preclinical
Structure Type MOL
InChI Key MGJONYQVBJKXRL-KTKRTIGZSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
6.50
ALogP
4
HBA
4
HBD
89.8
PSA (Ų)
0.12
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 0.55

Activity Summary

IC50 1 meas. best 4.89
Ki 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 Ki 5.77 5.77 1700.0 1
Lethal factor
CHEMBL4372
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor Ki = 1700.0 nM 5.77 Inhibition of anthrax lethal factor by FRET assay 17574849
Lethal factor IC50 = 13000.0 nM 4.89 Inhibition of anthrax lethal factor by FRET assay 17574849

Literature References

PubMed DOI Target Context # Activities
17574849 10.1016/j.bmcl.2007.05.089 J774.A1 3
17574849 10.1016/j.bmcl.2007.05.089 Lethal factor 2

Data from ChEMBL 36 via Core Engine