Compound Detail
CHEMBL177912
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C[C@@H](O)[C@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
Basic Information
| ChEMBL ID | CHEMBL177912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDVHTJCEYBGKFO-QJTYEHDSSA-M |
| Parent Compound | CHEMBL1206039 |
| Active Moiety | CHEMBL1206039 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
277.3
MW (Da)
-1.19
ALogP
5
HBA
2
HBD
112.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2026 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
| Beta-lactamase TEM CHEMBL2065 | IC50 | 4.32 | 4.32 | 47900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 10200.0 | nM | 4.99 | Inhibitory activity against AmpC (class C) beta-lactamase | 10230626 |
| Beta-lactamase TEM | IC50 | = | 47900.0 | nM | 4.32 | 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