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Compound Detail

CHEMBL2012832

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Cc1cc(C[C@H](CCCCN[C@H](CC(C)C)c2ccc(F)cc2)C(=O)NO)cc(C)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012832
Phase Preclinical
Structure Type MOL
InChI Key IEAXISQFLAARMR-LADGPHEKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
5.79
ALogP
3
HBA
3
HBD
61.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36F2N2O2
MW 446.58
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.32

Activity Summary

Ki 1 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 Ki 9.64 9.64 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor Ki = 0.23 nM 9.64 Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal c... 22342144

Literature References

PubMed DOI Target Context # Activities
22342144 10.1016/j.bmcl.2012.01.095 Lethal factor 1

Data from ChEMBL 36 via Core Engine