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Compound Detail

CHEMBL4114806

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CC(=O)OC/C=C/CC1(C(=O)OCc2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4114806
Phase Preclinical
Structure Type MOL
InChI Key BGQRDDSRQMAZIR-VOXXZNBISA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
1.65
ALogP
7
HBA
0
HBD
99.2
PSA (Ų)
0.22
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21NO7
MW 399.40
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.10

Activity Summary

IC50 4 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase TEM
CHEMBL2364670
 IC50 5.23 5.185 5897.7 2
Beta-lactamase
CHEMBL2026
 IC50 4.53 4.53 29396.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase TEM IC50 = 5897.7 nM 5.23 Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... -
Beta-lactamase TEM IC50 = 7306.7 nM 5.14 Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... -
Beta-lactamase IC50 = 29396.0 nM 4.53 Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... -

Data from ChEMBL 36 via Core Engine