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Compound Detail

CHEMBL227726

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Cc1cccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227726
Phase Preclinical
Structure Type MOL
InChI Key FWJQPBJLSCVNSU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
5.04
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N3O3
MW 399.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL2026
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase IC50 = 13000.0 nM 4.89 Inhibition of Escherichia coli AmpC beta lactamase using relaxed assay condition... 17447748

Literature References

PubMed DOI Target Context # Activities
17447748 10.1021/jm061317y Beta-lactamase 2

Data from ChEMBL 36 via Core Engine