Compound Detail
CHEMBL290112
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COC(=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 | CHEMBL290112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPNAVSKRFWTDIW-SGEGLBQASA-M |
| Parent Compound | CHEMBL1206639 |
| Active Moiety | CHEMBL1206639 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
303.3
MW (Da)
-1.09
ALogP
6
HBA
1
HBD
118.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2725 | IC50 | 6.81 | 6.51 | 154.0 | 2 |
| Beta-lactamase TEM CHEMBL2065 | IC50 | 6.51 | 6.51 | 308.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 154.0 | nM | 6.81 | Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloa... | - |
| Beta-lactamase TEM | IC50 | = | 308.0 | nM | 6.51 | Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli ... | - |
| Beta-lactamase | IC50 | = | 615.0 | nM | 6.21 | 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