Compound Detail
CHEMBL5428850
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Basic Information
| ChEMBL ID | CHEMBL5428850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUSLTQLNAFCZJP-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
405.9
MW (Da)
4.31
ALogP
4
HBA
1
HBD
83.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 8.9 | 8.9 | 1.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.5 | 8.3 | 3.2 | 2 |
| Beta-lactamase VIM-1 CHEMBL5465387 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 | IC50 | = | 1.259 | nM | 8.9 | Inhibition of NDM1 (unknown origin) | 35988449 |
| Unchecked | IC50 | = | 3.162 | nM | 8.5 | Inhibition of IMP1 (unknown origin) | 35988449 |
| Unchecked | IC50 | = | 7.943 | nM | 8.1 | Inhibition of VIM2 (unknown origin) by spectroscopic analysis | 35988449 |
| Beta-lactamase VIM-1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of VIM1 (unknown origin) | 35988449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35988449 | 10.1016/j.ejmech.2022.114677 | Unchecked | 2 |
| 35988449 | 10.1016/j.ejmech.2022.114677 | Metallo-beta-lactamase type 2 | 1 |
| 35988449 | 10.1016/j.ejmech.2022.114677 | Beta-lactamase VIM-1 | 1 |
Data from ChEMBL 36 via Core Engine