Compound Detail
CHEMBL5402541
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Basic Information
| ChEMBL ID | CHEMBL5402541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXEHYTTZIRUXJX-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
297.4
MW (Da)
3.56
ALogP
4
HBA
2
HBD
53.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase VIM-1 CHEMBL5465387 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.64 | 5.0767 | 2300.0 | 3 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase VIM-1 | Ki | = | 2100.0 | nM | 5.68 | Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE... | 36030663 |
| Unchecked | Ki | = | 2300.0 | nM | 5.64 | Binding affinity to VIM-4 (unknown origin) expressed in Escherichia coli BL21(DE... | 36030663 |
| Unchecked | Ki | = | 6100.0 | nM | 5.21 | Binding affinity to VIM-2 (unknown origin) expressed in Escherichia coli BL21(DE... | 36030663 |
| Metallo-beta-lactamase type 2 | Ki | = | 12000.0 | nM | 4.92 | Binding affinity to NDM1 (unknown origin) expressed in Escherichia coli BL21(DE3... | 36030663 |
| Unchecked | Ki | = | 42000.0 | nM | 4.38 | Binding affinity to IMP1 (unknown origin) expressed in Escherichia coli BL21(DE3... | 36030663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36030663 | 10.1016/j.bmc.2022.116964 | Unchecked | 3 |
| 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