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Compound Detail

CHEMBL561821

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NC(CC(=O)OCc1ccccc1)(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL561821
Phase Preclinical
Structure Type MOL
InChI Key LEIRLWNRJKDALU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
3.69
ALogP
7
HBA
1
HBD
104.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27NO6
MW 461.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.06

Activity Summary

Ki 1 meas. best 4.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase OXA-10
CHEMBL5482
 Ki 4.02 4.02 95000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase OXA-10 Ki = 95000.0 nM 4.02 Inactivation of Pseudomonas aeruginosa OXA10 beta-lactamase at pH 7 19467869

Literature References

PubMed DOI Target Context # Activities
19467869 10.1016/j.bmcl.2009.04.149 Unchecked 4
19467869 10.1016/j.bmcl.2009.04.149 Beta-lactamase 3
19467869 10.1016/j.bmcl.2009.04.149 Beta-lactamase OXA-10 3
19467869 10.1016/j.bmcl.2009.04.149 Imipenem-hydrolyzing beta-lactamase 1
19467869 10.1016/j.bmcl.2009.04.149 Beta-lactamase VIM-4 1

Data from ChEMBL 36 via Core Engine