Compound Detail
CHEMBL433726
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O=C([O-])C1=C(/C=C/c2cccc[n+]2[O-])CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
Basic Information
| ChEMBL ID | CHEMBL433726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKWNNZADKBHHIC-JERYIOBISA-M |
| Parent Compound | CHEMBL1207727 |
| Active Moiety | CHEMBL1207727 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
425.4
MW (Da)
0.75
ALogP
6
HBA
1
HBD
131.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL3652 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Beta-lactamase class C CHEMBL3499 | IC50 | 7.0 | 6.61 | 100.0 | 2 |
| Beta-lactamase CHEMBL4114 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 6.0 | nM | 8.22 | Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae | 10853646 |
| Beta-lactamase class C | IC50 | = | 100.0 | nM | 7.0 | Inhibition of GC1 extended spectrum class C beta-lactamase | 10853646 |
| Beta-lactamase class C | IC50 | = | 600.0 | nM | 6.22 | Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99 | 10853646 |
| Beta-lactamase | IC50 | = | 8600.0 | nM | 5.07 | Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain P... | 10853646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10853646 | 10.1016/s0960-894x(00)00098-6 | Beta-lactamase class C | 2 |
| 10853646 | 10.1016/s0960-894x(00)00098-6 | Beta-lactamase TEM | 1 |
| 10853646 | 10.1016/s0960-894x(00)00098-6 | Beta-lactamase | 1 |
Data from ChEMBL 36 via Core Engine