Compound Detail
CHEMBL1452412
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Basic Information
| ChEMBL ID | CHEMBL1452412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXUULZDTTMJDAI-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
267.4
MW (Da)
3.28
ALogP
4
HBA
1
HBD
30.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.14
IC50 2 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase VIM-1 CHEMBL5465387 | Ki | 6.14 | 6.14 | 720.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.82 | 5.46 | 1500.0 | 2 |
| Beta Lactamase CHEMBL1293246 | IC50 | 5.08 | 4.69 | 8303.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase VIM-1 | Ki | = | 720.0 | nM | 6.14 | Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE... | 36030663 |
| Unchecked | Ki | = | 1500.0 | nM | 5.82 | Binding affinity to VIM-4 (unknown origin) expressed in Escherichia coli BL21(DE... | 36030663 |
| Unchecked | Ki | = | 8000.0 | nM | 5.1 | Binding affinity to IMP1 (unknown origin) expressed in Escherichia coli BL21(DE3... | 36030663 |
| Beta Lactamase | IC50 | = | 8303.0 | nM | 5.08 | PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose ... | - |
| Beta Lactamase | IC50 | = | 49599.0 | nM | 4.3 | PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput... | - |
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 |
| 36030663 | 10.1016/j.bmc.2022.116964 | Angiotensin-converting enzyme | 1 |
Data from ChEMBL 36 via Core Engine