Compound Detail
CHEMBL5396807
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Basic Information
| ChEMBL ID | CHEMBL5396807 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUOMKKVEJFJZFE-QUBYGPBYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
279.4
MW (Da)
0.74
ALogP
6
HBA
3
HBD
75.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.22
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 CHEMBL5465386 | Ki | 6.22 | 6.22 | 600.0 | 1 |
| Metallo-beta-lactamase VIM-2 CHEMBL1255123 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Beta-lactamase NDM-1 CHEMBL4295540 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 | Ki | = | 600.0 | nM | 6.22 | Binding affinity to bacterial NDM-1 (unknown origin) assessed as inhibition cons... | 37360393 |
| Metallo-beta-lactamase VIM-2 | Ki | = | 1900.0 | nM | 5.72 | Binding affinity to Metallo-beta-lactamase VIM-2 assessed as inhibition constant | 37360393 |
| Unchecked | Ki | = | 2000.0 | nM | 5.7 | Binding affinity to bacterial Metallo-beta-lactamase IMP-1 (unknown origin) asse... | 37360393 |
| Beta-lactamase NDM-1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of NDM-1 in Escherichia coli assessed as reduction in imipenem hydrol... | 37360393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37360393 | 10.1039/d3md00036b | Klebsiella pneumoniae | 1 |
| 37360393 | 10.1039/d3md00036b | Enterobacter sp. | 1 |
| 37360393 | 10.1039/d3md00036b | Proteus mirabilis | 1 |
| 37360393 | 10.1039/d3md00036b | Unchecked | 1 |
| 37360393 | 10.1039/d3md00036b | HEK293 | 1 |
| 37360393 | 10.1039/d3md00036b | L929 | 1 |
| 37360393 | 10.1039/d3md00036b | Beta-lactamase NDM-1 | 1 |
| 37360393 | 10.1039/d3md00036b | Metallo-beta-lactamase type 2 | 1 |
| 37360393 | 10.1039/d3md00036b | Metallo-beta-lactamase VIM-2 | 1 |
Data from ChEMBL 36 via Core Engine