Compound Detail
CHEMBL5274536
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COC(=O)C1=C[C@]2(C)C[C@@]34CC[C@@H]5[C@H](C=CC(=O)C5(C)C)[C@]35OC[C@]14[C@](C)(CC2=O)O5
Basic Information
| ChEMBL ID | CHEMBL5274536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWOOBYGOLNUCSH-KMFYNREBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
3.15
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MecA CHEMBL6187 | Kd | 4.74 | 4.74 | 18400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MecA | Kd | = | 18400.0 | nM | 4.74 | Binding affinity to methicillin resistant Staphylococcus aureus PBP2a by MST met... | 32442851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32442851 | 10.1016/j.ejmech.2020.112312 | Staphylococcus aureus | 1 |
| 32442851 | 10.1016/j.ejmech.2020.112312 | MecA | 1 |
Data from ChEMBL 36 via Core Engine