Compound Detail
CHEMBL2236666
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C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL2236666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OISRDGHGSAOFKW-OIGABSMWSA-M |
| Parent Compound | CHEMBL1257120 |
| Active Moiety | CHEMBL1257120 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
0.47
ALogP
9
HBA
3
HBD
171.4
PSA (Ų)
0.22
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase SHV-5 CHEMBL1075174 | Ki | 5.87 | 5.87 | 1360.0 | 1 |
| Beta-lactamase SHV-1 CHEMBL5094 | Ki | 5.37 | 5.37 | 4230.0 | 1 |
| Beta-lactamase SHV-95 CHEMBL2233619 | Ki | 4.93 | 4.93 | 11860.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.81 | 4.81 | 15570.0 | 1 |
| Extended-spectrum beta-lactamase SHV-48 CHEMBL2233620 | Ki | 4.72 | 4.72 | 19020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase SHV-5 | Ki | = | 1360.0 | nM | 5.87 | Inhibition of Klebsiella pneumoniae beta-lactamase SHV-105 | - |
| Beta-lactamase SHV-1 | Ki | = | 4230.0 | nM | 5.37 | Inhibition of Klebsiella pneumoniae beta-lactamase SHV-89 | - |
| Beta-lactamase SHV-95 | Ki | = | 11860.0 | nM | 4.93 | Inhibition of Citrobacter freundii beta-lactamase SHV-95 | - |
| Unchecked | Ki | = | 15570.0 | nM | 4.81 | Inhibition of beta-lactamase SHV-61 | - |
| Extended-spectrum beta-lactamase SHV-48 | Ki | = | 19020.0 | nM | 4.72 | Inhibition of Acinetobacter baumannii beta-lactamase SHV-48 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-011-9736-8 | Beta-lactamase SHV-5 | 1 |
| - | 10.1007/s00044-011-9736-8 | Beta-lactamase SHV-95 | 1 |
| - | 10.1007/s00044-011-9736-8 | Beta-lactamase SHV-1 | 1 |
| - | 10.1007/s00044-011-9736-8 | Unchecked | 1 |
| - | 10.1007/s00044-011-9736-8 | Extended-spectrum beta-lactamase SHV-48 | 1 |
Data from ChEMBL 36 via Core Engine