Compound Detail
CHEMBL5395243
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Basic Information
| ChEMBL ID | CHEMBL5395243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWYFFHYBDASCLI-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
5.22
ALogP
4
HBA
2
HBD
70.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.1
Ki 3 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.42 | 6.7333 | 38.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.1 | 6.39 | 80.0 | 2 |
| Beta-lactamase VIM-1 CHEMBL5465387 | IC50 | 5.79 | 5.79 | 1610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 38.0 | nM | 7.42 | Binding affinity to bacterial Metallo-beta-lactamase VIM-2 (unknown origin) asse... | 37360393 |
| Unchecked | IC50 | = | 80.0 | nM | 7.1 | Inhibition of bacterial Metallo-beta-lactamase VIM-2 (unknown origin) | 37360393 |
| Unchecked | Ki | = | 80.0 | nM | 7.1 | Binding affinity to VIM-2 (unknown origin) expressed in Escherichia coli BL21(DE... | 36030663 |
| Beta-lactamase VIM-1 | IC50 | = | 1610.0 | nM | 5.79 | Inhibition of bacterial Metallo-beta-lactamase VIM-1 (unknown origin) | 37360393 |
| Unchecked | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of bacterial Metallo-beta-lactamase VIM-4 (unknown origin) | 37360393 |
| Unchecked | Ki | = | 2100.0 | nM | 5.68 | Binding affinity to VIM-4 (unknown origin) expressed in Escherichia coli BL21(DE... | 36030663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36030663 | 10.1016/j.bmc.2022.116964 | Unchecked | 3 |
| 37360393 | 10.1039/d3md00036b | Unchecked | 3 |
| 36030663 | 10.1016/j.bmc.2022.116964 | Metallo-beta-lactamase type 2 | 1 |
| 37360393 | 10.1039/d3md00036b | Beta-lactamase VIM-1 | 1 |
Data from ChEMBL 36 via Core Engine