Compound Detail
CHEMBL4212352
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Basic Information
| ChEMBL ID | CHEMBL4212352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIAPVWCRNQKEAC-UHFFFAOYSA-K |
| Parent Compound | CHEMBL4301577 |
| Active Moiety | CHEMBL4301577 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
357.6
MW (Da)
1.55
ALogP
3
HBA
3
HBD
9.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.25
Ki 1 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase NDM-1 CHEMBL4295540 | IC50 | 5.25 | 5.25 | 5624.0 | 1 |
| Beta-lactamase NDM-1 CHEMBL4295540 | Ki | 5.25 | 5.25 | 5630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase NDM-1 | IC50 | = | 5624.0 | nM | 5.25 | Inhibition of NDM1 in Escherichia coli BL21 (DE3) using MEPM substrate incubated... | 29248295 |
| Beta-lactamase NDM-1 | Ki | = | 5630.0 | nM | 5.25 | Non-competitive inhibition of NDM1 in Escherichia coli BL21 (DE3) using MEPM sub... | 29248295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29248295 | 10.1016/j.bmcl.2017.10.074 | Beta-lactamase NDM-1 | 16 |
| 29248295 | 10.1016/j.bmcl.2017.10.074 | Unchecked | 8 |
| 29248295 | 10.1016/j.bmcl.2017.10.074 | Metallo-beta-lactamase type 2 | 6 |
| 29248295 | 10.1016/j.bmcl.2017.10.074 | Escherichia coli | 3 |
| 29248295 | 10.1016/j.bmcl.2017.10.074 | HeLa | 3 |
| 29248295 | 10.1016/j.bmcl.2017.10.074 | Erythrocyte | 1 |
Data from ChEMBL 36 via Core Engine