Compound Detail
CHEMBL268632
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CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL268632 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCNNKTRTIGEUTC-XPKXUALMSA-M |
| Parent Compound | CHEMBL1206384 |
| Active Moiety | CHEMBL1206384 |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
-0.04
ALogP
7
HBA
1
HBD
130.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2725 | IC50 | 7.6 | 7.6 | 25.0 | 2 |
| Beta-lactamase class C CHEMBL3499 | IC50 | 6.3 | 6.3 | 498.0 | 1 |
| Beta-lactamase TEM CHEMBL2065 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Beta-lactamase CHEMBL4114 | IC50 | 4.46 | 4.46 | 34800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 25.0 | nM | 7.6 | The concentration of compound to inhibit beta-lactamase was measured on Enteroba... | 7699694 |
| Beta-lactamase | IC50 | = | 25.0 | nM | 7.6 | The concentration of compound to inhibit beta-lactamase was measured on Enteroba... | 7699694 |
| Beta-lactamase class C | IC50 | = | 498.0 | nM | 6.3 | Inhibition of Class C beta-lactamase from Enterobacter cloacae strain P99 | 10853645 |
| Beta-lactamase TEM | IC50 | = | 800.0 | nM | 6.1 | The concentration of compound to inhibit beta-lactamase was measured on Escheric... | 7699694 |
| Beta-lactamase | IC50 | = | 34800.0 | nM | 4.46 | The compound was evaluated for inhibition against Beta-lactamase TEM derived fro... | 10853645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10853645 | 10.1016/s0960-894x(00)00094-9 | Beta-lactamase | 2 |
| 7699694 | 10.1021/jm00006a022 | Beta-lactamase | 2 |
| 10853645 | 10.1016/s0960-894x(00)00094-9 | Beta-lactamase class C | 1 |
| 7699694 | 10.1021/jm00006a022 | Beta-lactamase TEM | 1 |
| 7699694 | 10.1021/jm00006a022 | ADMET | 1 |
| 7699694 | 10.1021/jm00006a022 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine