Compound Detail
CHEMBL5413055
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Basic Information
| ChEMBL ID | CHEMBL5413055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAGODIRAFGAKHV-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
282.3
MW (Da)
-0.12
ALogP
6
HBA
3
HBD
141.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 6.08 | 6.08 | 826.0 | 2 |
| Metallo-beta-lactamase VIM-2 CHEMBL1255123 | IC50 | 4.49 | 4.49 | 32370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 430.0 | nM | 6.37 | Inhibition of His-tagged recombinant bacterial Metallo-beta-lactamase IMP-1 (unk... | 37360393 |
| Metallo-beta-lactamase type 2 | IC50 | = | 830.0 | nM | 6.08 | Inhibition of His-tagged bacterial NDM-1 (unknown origin) expressed in Escherich... | 37360393 |
| Metallo-beta-lactamase type 2 | IC50 | = | 826.0 | nM | 6.08 | metallo-beta-lactamase inhibition assay: Inhibition of metallo-β-lactamase enzym... | - |
| Metallo-beta-lactamase VIM-2 | IC50 | = | 32370.0 | nM | 4.49 | Inhibition of N-terminal His-tagged recombinant Pseudomonas aeruginosa Metallo-b... | 37360393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37360393 | 10.1039/d3md00036b | Escherichia coli | 3 |
| 37360393 | 10.1039/d3md00036b | Klebsiella pneumoniae | 2 |
| 37360393 | 10.1039/d3md00036b | HepG2 | 1 |
| 37360393 | 10.1039/d3md00036b | Unchecked | 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