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Compound Detail

CHEMBL1760450

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Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1760450
Phase Preclinical
Structure Type MOL
InChI Key XYEXMBWQLZXAND-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.90
ALogP
3
HBA
3
HBD
61.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26F2N2O2
MW 376.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.81

Activity Summary

Ki 1 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 Ki 9.6 9.6 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor Ki = 0.25 nM 9.6 Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA... 21334206

Literature References

PubMed DOI Target Context # Activities
21334206 10.1016/j.bmcl.2011.02.010 Lethal factor 1

Data from ChEMBL 36 via Core Engine