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Compound Detail

CHEMBL4114809

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C=CCC1(C(=O)OCc2ccccc2)/C(=C/C=O)O[C@@H]2CC(=O)N21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4114809
Phase Preclinical
Structure Type MOL
InChI Key SPTMQRZXEWVYFQ-XKQBMVGDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

327.3
MW (Da)
1.72
ALogP
5
HBA
0
HBD
72.9
PSA (Ų)
0.26
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO5
MW 327.34
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.85

Activity Summary

IC50 2 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase TEM
CHEMBL2364670
 IC50 6.02 6.02 945.4 1
Beta-lactamase
CHEMBL2026
 IC50 4.23 4.23 58767.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase TEM IC50 = 945.4 nM 6.02 Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... -
Beta-lactamase IC50 = 58767.0 nM 4.23 Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... -

Data from ChEMBL 36 via Core Engine