Compound Detail
CHEMBL284539
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CC(C)(C)OC(=O)/C=C1/C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
Basic Information
| ChEMBL ID | CHEMBL284539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRMYURMZUDHXFO-ABCMRBOESA-M |
| Parent Compound | CHEMBL1206560 |
| Active Moiety | CHEMBL1206560 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
0.08
ALogP
6
HBA
1
HBD
118.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL2065 | IC50 | 6.87 | 6.87 | 136.0 | 1 |
| Beta-lactamase CHEMBL2725 | IC50 | 5.39 | 5.13 | 4090.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 136.0 | nM | 6.87 | Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli ... | - |
| Beta-lactamase | IC50 | = | 4090.0 | nM | 5.39 | Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloa... | - |
| Beta-lactamase | IC50 | = | 13600.0 | nM | 4.87 | Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloa... | - |
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