Compound Detail
CHEMBL4114803
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Basic Information
| ChEMBL ID | CHEMBL4114803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROBNSNBYRBBNOO-RZFORLEUSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
469.2
MW (Da)
1.69
ALogP
6
HBA
0
HBD
82.1
PSA (Ų)
0.22
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL2364670 | IC50 | 9.7 | 9.235 | 0.2 | 2 |
| Beta-lactamase SHV-1 CHEMBL5956 | IC50 | 9.4 | 9.25 | 0.4 | 2 |
| Beta-lactamase CHEMBL2026 | IC50 | 6.54 | 6.48 | 285.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 0.2 | nM | 9.7 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase SHV-1 | IC50 | = | 0.4 | nM | 9.4 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase SHV-1 | IC50 | = | 0.8 | nM | 9.1 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase TEM | IC50 | = | 1.7 | nM | 8.77 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase | IC50 | = | 285.4 | nM | 6.54 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase | IC50 | = | 384.8 | nM | 6.42 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
Data from ChEMBL 36 via Core Engine