Compound Detail
CHEMBL1645234
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COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
Basic Information
| ChEMBL ID | CHEMBL1645234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFISIIYIYUELFE-UMLIZJHQSA-M |
| Parent Compound | CHEMBL287917 |
| Active Moiety | CHEMBL287917 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
412.4
MW (Da)
-0.37
ALogP
7
HBA
2
HBD
139.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of beta-lactamase PDC-3 | 21129961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21129961 | 10.1016/j.bmcl.2010.10.134 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine