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Compound Detail

CHEMBL1270904

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CO[C@H](C[C@H](CCN1CCN(CCc2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1270904
Phase Preclinical
Structure Type MOL
InChI Key JIBIPYGNBCVWPR-LADGPHEKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
3.28
ALogP
5
HBA
2
HBD
65.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34FN3O3
MW 443.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.61

Activity Summary

Ki 1 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 Ki 6.93 6.93 118.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor Ki = 118.0 nM 6.93 Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA... 20864339

Literature References

PubMed DOI Target Context # Activities
20864339 10.1016/j.bmcl.2010.08.058 Lethal factor 1

Data from ChEMBL 36 via Core Engine