Compound Detail
CHEMBL1645240
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C=CC[C@@H]1C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL1645240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDEPFTVXLJXDCJ-KAGYGMCKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
3.26
ALogP
5
HBA
0
HBD
80.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.19 | 1200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of beta-lactamase PDC-3 | 21129961 |
| Unchecked | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of beta-lactamase TEM-1 | 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