Compound Detail
CHEMBL115860
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Basic Information
| ChEMBL ID | CHEMBL115860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIPQGGYPCPIDBB-IUODEOHRSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
0.99
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.24 | 4.12 | 57000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.75 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 57000.0 | nM | 4.24 | Inhibition of Escherichia coli beta-lactamase VIM-2 using nitrocefin chromogenic... | 34182755 |
| Unchecked | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of Escherichia coli beta-lactamase NDM-1 using nitrocefin chromogenic... | 34182755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34182755 | 10.1021/acs.jmedchem.1c00362 | Unchecked | 31 |
| 34182755 | 10.1021/acs.jmedchem.1c00362 | Escherichia coli | 2 |
| 9822538 | 10.1021/jm980476h | Staphylococcus aureus | 1 |
| 9822538 | 10.1021/jm980476h | Escherichia coli | 1 |
| 9822538 | 10.1021/jm980476h | Salmonella typhi | 1 |
| 9822538 | 10.1021/jm980476h | Pseudomonas aeruginosa | 1 |
| 9822538 | 10.1021/jm980476h | Klebsiella pneumoniae | 1 |
| - | 10.1016/S0960-894X(01)80141-4 | ADMET | 1 |
| 15026061 | 10.1016/j.bmcl.2004.01.047 | Beta-lactamase | 1 |
| 34182755 | 10.1021/acs.jmedchem.1c00362 | Enterobacter cloacae | 1 |
| 34182755 | 10.1021/acs.jmedchem.1c00362 | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine