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Compound Detail

CHEMBL1270305

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Cc1cc(N[C@H](CCCCNCc2ccc(C(C)(C)C)cc2)C(=O)NO)cc(C)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1270305
Phase Preclinical
Structure Type MOL
InChI Key TVTWIMJVTCVBQS-JOCHJYFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
4.99
ALogP
4
HBA
4
HBD
73.4
PSA (Ų)
0.24
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 C25H36FN3O2
MW 429.58
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.75

Activity Summary

Ki 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 Ki 8.85 8.85 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor Ki = 1.4 nM 8.85 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