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Compound Detail

CHEMBL1270210

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COc1ccc(CNCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1270210
Phase Preclinical
Structure Type MOL
InChI Key SJVHGARQERICDY-HXUWFJFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
3.70
ALogP
5
HBA
4
HBD
82.6
PSA (Ų)
0.26
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 C22H30FN3O3
MW 403.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.59

Activity Summary

Ki 1 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 Ki 9.36 9.36 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor Ki = 0.44 nM 9.36 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

Data from ChEMBL 36 via Core Engine