Compound Detail
CHEMBL386185
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CC(=O)O[C@H]1C[C@@H](COC(=O)C2CC2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
Basic Information
| ChEMBL ID | CHEMBL386185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRVPJHUWDWAYIR-VHPHCEBOSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
3.78
ALogP
8
HBA
0
HBD
109.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.45
Ki 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.66 | 6.66 | 221.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.45 | 6.45 | 358.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 221.0 | nM | 6.66 | Displacement of [3H]diprenorphine binding from human kappa opioid receptor expre... | 16945525 |
| Kappa-type opioid receptor | EC50 | = | 358.0 | nM | 6.45 | Binding potency at human kappa opioid receptor expressed in CHO cells by [35S]GT... | 16945525 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16945525 | 10.1016/j.bmcl.2006.08.051 | Kappa-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine