Compound Detail
CHEMBL33895
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CC(C)(C)OC(=O)/C=C1/C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
Basic Information
| ChEMBL ID | CHEMBL33895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPTSCIALBUNFAZ-ABCMRBOESA-M |
| Parent Compound | CHEMBL1204894 |
| Active Moiety | CHEMBL1204894 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
1.40
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2725 | IC50 | 5.05 | 5.05 | 8950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 8950.0 | nM | 5.05 | Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloa... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00249-S | Beta-lactamase | 2 |
| - | 10.1016/0960-894X(95)00249-S | Beta-lactamase TEM | 1 |
Data from ChEMBL 36 via Core Engine