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Compound Detail

CHEMBL2012753

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CC[C@H](NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2012753
Phase Preclinical
Structure Type MOL
InChI Key RKZDOJQKLCPUQZ-UNMCSNQZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
5.16
ALogP
3
HBA
3
HBD
61.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32F2N2O2
MW 418.53
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.46

Activity Summary

Ki 1 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 Ki 9.96 9.96 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor Ki = 0.11 nM 9.96 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