Compound Detail
CHEMBL5412062
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Basic Information
| ChEMBL ID | CHEMBL5412062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXIYZCPODRYEPM-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
3.56
ALogP
5
HBA
2
HBD
63.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.82 | 5.31 | 1500.0 | 3 |
| Beta-lactamase VIM-1 CHEMBL5465387 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | Ki | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1500.0 | nM | 5.82 | Binding affinity to VIM-4 (unknown origin) expressed in Escherichia coli BL21(DE... | 36030663 |
| Beta-lactamase VIM-1 | Ki | = | 1900.0 | nM | 5.72 | Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE... | 36030663 |
| Unchecked | Ki | = | 3900.0 | nM | 5.41 | Binding affinity to VIM-2 (unknown origin) expressed in Escherichia coli BL21(DE... | 36030663 |
| Metallo-beta-lactamase type 2 | Ki | = | 6800.0 | nM | 5.17 | Binding affinity to NDM1 (unknown origin) expressed in Escherichia coli BL21(DE3... | 36030663 |
| Unchecked | Ki | = | 20200.0 | nM | 4.7 | 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