Compound Detail
CHEMBL5433574
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Basic Information
| ChEMBL ID | CHEMBL5433574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URUWPDZSQXUHMX-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
295.4
MW (Da)
4.24
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase VIM-1 CHEMBL5465387 | Ki | 6.25 | 6.25 | 560.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.13 | 5.6767 | 740.0 | 3 |
| Angiotensin-converting enzyme CHEMBL4074 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase VIM-1 | Ki | = | 560.0 | nM | 6.25 | Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE... | 36030663 |
| Unchecked | Ki | = | 740.0 | nM | 6.13 | Binding affinity to VIM-2 (unknown origin) expressed in Escherichia coli BL21(DE... | 36030663 |
| Unchecked | Ki | = | 900.0 | nM | 6.05 | Binding affinity to VIM-4 (unknown origin) expressed in Escherichia coli BL21(DE... | 36030663 |
| Unchecked | Ki | = | 14000.0 | nM | 4.85 | Binding affinity to IMP1 (unknown origin) expressed in Escherichia coli BL21(DE3... | 36030663 |
| Angiotensin-converting enzyme | Ki | = | 30000.0 | nM | 4.52 | Binding affinity to rabbit lung angiotensin-converting enzyme assessed as inhibi... | 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 | 3 |
| 36030663 | 10.1016/j.bmc.2022.116964 | Angiotensin-converting enzyme | 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