Compound Detail
CHEMBL3917939
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Basic Information
| ChEMBL ID | CHEMBL3917939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBUJSCWFZMYQLR-QQKZXBOMSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
403.4
MW (Da)
3.24
ALogP
5
HBA
0
HBD
72.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL2364670 | IC50 | 5.55 | 5.43 | 2792.3 | 2 |
| Beta-lactamase SHV-1 CHEMBL5956 | IC50 | 5.4 | 5.275 | 3950.3 | 2 |
| Beta-lactamase CHEMBL2026 | IC50 | 5.24 | 5.005 | 5820.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 2792.3 | nM | 5.55 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase SHV-1 | IC50 | = | 3950.3 | nM | 5.4 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase TEM | IC50 | = | 4923.3 | nM | 5.31 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase | IC50 | = | 5820.0 | nM | 5.24 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase SHV-1 | IC50 | = | 7143.5 | nM | 5.15 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
| Beta-lactamase | IC50 | = | 17079.5 | nM | 4.77 | Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the be... | - |
Data from ChEMBL 36 via Core Engine