Compound Detail
CHEMBL267627
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CON(C)C(=O)/C=C/CC1C(=O)N2[C@@H]1[S+]([O-])C(C)(C)[C@@H]2C(=O)O
Basic Information
| ChEMBL ID | CHEMBL267627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NODZXNWCPAUXPG-IDLZWDITSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
-0.27
ALogP
5
HBA
1
HBD
110.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL2065 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Beta-lactamase CHEMBL2026 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 12000.0 | nM | 4.92 | In vitro inhibitory concentration against TEM-1 enzyme | 11327608 |
| Beta-lactamase | IC50 | = | 17000.0 | nM | 4.77 | In vitro inhibitory concentration against AmpC enzyme | 11327608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11327608 | 10.1016/s0960-894x(01)00148-2 | Beta-lactamase TEM | 1 |
| 11327608 | 10.1016/s0960-894x(01)00148-2 | Metallo-beta-lactamase type 2 | 1 |
| 11327608 | 10.1016/s0960-894x(01)00148-2 | Beta-lactamase | 1 |
Data from ChEMBL 36 via Core Engine