Compound Detail
CHEMBL5431286
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Basic Information
| ChEMBL ID | CHEMBL5431286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDJGELMYVKDQNG-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
4.67
ALogP
5
HBA
1
HBD
59.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase VIM-1 CHEMBL5465387 | Ki | 5.2 | 5.2 | 6300.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.09 | 5.05 | 8200.0 | 2 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | Ki | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase VIM-1 | Ki | = | 6300.0 | nM | 5.2 | Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE... | 36030663 |
| Unchecked | Ki | = | 8200.0 | nM | 5.09 | Binding affinity to VIM-4 (unknown origin) expressed in Escherichia coli BL21(DE... | 36030663 |
| Unchecked | Ki | = | 9800.0 | nM | 5.01 | Binding affinity to IMP1 (unknown origin) expressed in Escherichia coli BL21(DE3... | 36030663 |
| Metallo-beta-lactamase type 2 | Ki | = | 28000.0 | nM | 4.55 | Binding affinity to NDM1 (unknown origin) expressed in Escherichia coli BL21(DE3... | 36030663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36030663 | 10.1016/j.bmc.2022.116964 | Unchecked | 4 |
| 36030663 | 10.1016/j.bmc.2022.116964 | Beta-lactamase VIM-1 | 1 |
| 36030663 | 10.1016/j.bmc.2022.116964 | Metallo-beta-lactamase type 2 | 1 |
Data from ChEMBL 36 via Core Engine