Compound Detail
CHEMBL366664
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CC(C)[C@H](NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL366664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STUCJEURXSAYOH-OOHKFKTASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
0.73
ALogP
7
HBA
4
HBD
136.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2026 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| Beta-lactamase TEM CHEMBL2065 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 68.0 | nM | 7.17 | Inhibitory activity against AmpC (class C) beta-lactamase | 10230626 |
| Beta-lactamase TEM | IC50 | = | 91.0 | nM | 7.04 | Inhibitory activity against TEM-1 (class A) beta-lactamase | 10230626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10230626 | 10.1016/s0960-894x(99)00106-7 | Beta-lactamase TEM | 1 |
| 10230626 | 10.1016/s0960-894x(99)00106-7 | Beta-lactamase | 1 |
Data from ChEMBL 36 via Core Engine