Compound Detail
CHEMBL287095
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CC1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C@H]2S1(=O)=O.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL287095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBQWNHLRFMVEMO-QAIPAVEKSA-L |
| Parent Compound | CHEMBL1206604 |
| Active Moiety | CHEMBL1206604 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
289.3
MW (Da)
-1.17
ALogP
5
HBA
2
HBD
129.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2725 | IC50 | 7.35 | 7.195 | 45.0 | 2 |
| Beta-lactamase TEM CHEMBL2065 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 45.0 | nM | 7.35 | Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloa... | - |
| Beta-lactamase | IC50 | = | 91.0 | nM | 7.04 | Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloa... | - |
| Beta-lactamase TEM | IC50 | = | 120.0 | nM | 6.92 | Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00249-S | Escherichia coli | 3 |
| - | 10.1016/0960-894X(95)00249-S | Beta-lactamase | 2 |
| - | 10.1016/0960-894X(95)00249-S | Enterobacter cloacae | 2 |
| - | 10.1016/0960-894X(95)00249-S | Beta-lactamase TEM | 1 |
| - | 10.1016/0960-894X(95)00249-S | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine