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Compound Detail

CHEMBL128979

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CC(C)(C)OC(=O)N1CCC2C1C(=O)N2OCC(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL128979
Phase Preclinical
Structure Type MOL
InChI Key XNZTXBBYNRZONH-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
1.88
ALogP
6
HBA
0
HBD
85.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N2O6
MW 376.41
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.54

Activity Summary

IC50 3 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL2725
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase IC50 = 26000.0 nM 4.58 Inhibition of beta-lactamase of Citrobacter freundii 1982 (class C) 9767634

Literature References

PubMed DOI Target Context # Activities
9767634 10.1021/jm9800245 Beta-lactamase 3
9767634 10.1021/jm9800245 Citrobacter freundii 1
9767634 10.1021/jm9800245 Pseudomonas aeruginosa 1
9767634 10.1021/jm9800245 Escherichia coli 1

Data from ChEMBL 36 via Core Engine