Compound Detail
CHEMBL5414834
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Basic Information
| ChEMBL ID | CHEMBL5414834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSIKSHICRSARNJ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
3.26
ALogP
5
HBA
3
HBD
74.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.39 | 4.98 | 4100.0 | 2 |
| Beta-lactamase VIM-1 CHEMBL5465387 | Ki | 5.29 | 5.29 | 5100.0 | 1 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | Ki | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 4100.0 | nM | 5.39 | Binding affinity to VIM-4 (unknown origin) expressed in Escherichia coli BL21(DE... | 36030663 |
| Beta-lactamase VIM-1 | Ki | = | 5100.0 | nM | 5.29 | Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE... | 36030663 |
| Unchecked | Ki | = | 27000.0 | nM | 4.57 | Binding affinity to IMP1 (unknown origin) expressed in Escherichia coli BL21(DE3... | 36030663 |
| Metallo-beta-lactamase type 2 | Ki | = | 42000.0 | nM | 4.38 | 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 | Klebsiella pneumoniae | 2 |
| 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 |
| 36030663 | 10.1016/j.bmc.2022.116964 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine