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Compound Detail

CHEMBL5180162

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CCN(CCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5180162
Phase Preclinical
Structure Type MOL
InChI Key ZYRAVOBZISQEAN-PGRDOPGGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
4.86
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30F2N2O3
MW 420.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.64

Activity Summary

Ki 1 meas. best 9.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 Ki 9.57 9.57 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor Ki = 0.27 nM 9.57 Binding affinity to Bacillus anthracis lethal factor assessed as inhibition cons... 34624823

Literature References

PubMed DOI Target Context # Activities
34624823 10.1016/j.ejmech.2021.113877 Lethal factor 1

Data from ChEMBL 36 via Core Engine