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Compound Detail

CHEMBL1271312

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Cc1cc(C(=O)NCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1271312
Phase Preclinical
Structure Type MOL
InChI Key LWGNNSZGMFSGPT-LJQANCHMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.78
ALogP
4
HBA
4
HBD
90.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27F2N3O3
MW 419.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.01

Activity Summary

Ki 1 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 Ki 8.14 8.14 7.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor Ki = 7.3 nM 8.14 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 Unchecked 5
20864339 10.1016/j.bmcl.2010.08.058 No relevant target 2
20864339 10.1016/j.bmcl.2010.08.058 Lethal factor 1
20864339 10.1016/j.bmcl.2010.08.058 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine