Compound Detail
CHEMBL4114662
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Basic Information
| ChEMBL ID | CHEMBL4114662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWSIAIDFEKNQNE-PULDSNBPSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
327.3
MW (Da)
1.67
ALogP
5
HBA
0
HBD
72.9
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL2364670 | IC50 | 5.37 | 5.04 | 4268.3 | 2 |
| Beta-lactamase SHV-1 CHEMBL5956 | IC50 | 5.35 | 4.71 | 4427.2 | 2 |
| Beta-lactamase CHEMBL2026 | IC50 | 4.25 | 4.25 | 55957.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 4268.3 | nM | 5.37 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase SHV-1 | IC50 | = | 4427.2 | nM | 5.35 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase TEM | IC50 | = | 19632.0 | nM | 4.71 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase | IC50 | = | 55957.4 | nM | 4.25 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase SHV-1 | IC50 | = | 85115.0 | nM | 4.07 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
Data from ChEMBL 36 via Core Engine