Compound Detail
CHEMBL362953
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CCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
Basic Information
| ChEMBL ID | CHEMBL362953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFBGZVOYPOBALZ-WFOQEEKOSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
3.39
ALogP
8
HBA
0
HBD
109.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.03
Ki 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.54 | 7.54 | 28.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.03 | 7.03 | 94.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 28.5 | nM | 7.54 | Binding affinity for 1 uM [3H]diprenorphine against human Opioid receptor kappa ... | 16051487 |
| Kappa-type opioid receptor | EC50 | = | 94.4 | nM | 7.03 | Concentration required to enhance [35S]GTP-gamma-S, binding to human Opioid rece... | 16051487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16051487 | 10.1016/j.bmcl.2005.06.092 | Kappa-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine