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Compound Detail

CHEMBL258699

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CN(C)P(=O)(/C(=N/c1ccccc1)N1CCCC1)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL258699
Phase Preclinical
Structure Type MOL
InChI Key FHCNACFDJKNIJX-ISLYRVAYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
3.62
ALogP
2
HBA
0
HBD
39.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H27N4OP
MW 334.40
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.66

Activity Summary

IC50 3 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.85 4.755 14000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of beta-lactamase AmpC in presence of 0.1% Triton X-100 18333608
Unchecked IC50 = 22000.0 nM 4.66 Inhibition of beta-lactamase AmpC 18333608

Literature References

PubMed DOI Target Context # Activities
18333608 10.1021/jm701500e Unchecked 6
18333608 10.1021/jm701500e Cruzipain 2

Data from ChEMBL 36 via Core Engine