Compound Detail
CHEMBL169154
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C=CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL169154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJTYCLQDZFRNQT-OZLKFZLXSA-M |
| Parent Compound | CHEMBL1205936 |
| Active Moiety | CHEMBL1205936 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
390.4
MW (Da)
0.13
ALogP
7
HBA
1
HBD
130.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase class C CHEMBL3499 | IC50 | 7.0 | 6.525 | 100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase class C | IC50 | = | 100.0 | nM | 7.0 | Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99 | 10853646 |
| Beta-lactamase class C | IC50 | = | 900.0 | nM | 6.05 | Inhibition of GC1 extended spectrum class C beta-lactamase | 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