Compound Detail
CHEMBL419441
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C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C(C)(C)C)[S+]([O-])[C@H]12.[K+]
Basic Information
| ChEMBL ID | CHEMBL419441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZQVQXISDLAJGM-RXHAXSOZSA-M |
| Parent Compound | CHEMBL1207606 |
| Active Moiety | CHEMBL1207606 |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
287.3
MW (Da)
0.26
ALogP
4
HBA
2
HBD
100.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2725 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Beta-lactamase TEM CHEMBL2065 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.5 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 300.0 | nM | 6.52 | Compound was evaluated for beta-lactamase inhibition activity of Enterobacter cl... | - |
| Beta-lactamase TEM | IC50 | = | 90000.0 | nM | 4.05 | Compound was evaluated for beta-lactamase inhibition activity of Escherichia col... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00401-0 | ADMET | 2 |
| - | 10.1016/S0960-894X(97)00401-0 | Staphylococcus aureus | 2 |
| - | 10.1016/S0960-894X(97)00401-0 | Staphylococcus | 2 |
| - | 10.1016/S0960-894X(97)00401-0 | Escherichia coli | 2 |
| - | 10.1016/S0960-894X(97)00401-0 | Pseudomonas aeruginosa | 2 |
| - | 10.1016/S0960-894X(97)00401-0 | Beta-lactamase | 1 |
| - | 10.1016/S0960-894X(97)00401-0 | Beta-lactamase TEM | 1 |
| - | 10.1016/S0960-894X(97)00401-0 | Enterobacter cloacae | 1 |
| - | 10.1016/S0960-894X(97)00401-0 | Enterococcus | 1 |
Data from ChEMBL 36 via Core Engine