Compound Detail
CHEMBL378635
DEOXY SALVINORIN A Enter ChEMBL ID:
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CCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
Basic Information
| ChEMBL ID | CHEMBL378635 |
| Name | DEOXY SALVINORIN A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYIKKRWPZJDFNB-AGQYDFLVSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
3.47
ALogP
7
HBA
0
HBD
92.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.75
Ki 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.1 | 8.1 | 7.9 | 2 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.75 | 7.7367 | 18.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 7.9 | nM | 8.1 | Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 express... | 15869877 |
| Kappa-type opioid receptor | Ki | = | 7.9 | nM | 8.1 | Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells | 16777411 |
| Kappa-type opioid receptor | EC50 | = | 18.0 | nM | 7.75 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 17981041 |
| Kappa-type opioid receptor | EC50 | = | 18.6 | nM | 7.73 | Effective concentration for activation of human Opioid receptor kappa 1 expresse... | 15869877 |
| Kappa-type opioid receptor | EC50 | = | 18.6 | nM | 7.73 | Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells | 16777411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15869877 | 10.1016/j.bmcl.2005.03.113 | Kappa-type opioid receptor | 3 |
| 16777411 | 10.1016/j.bmcl.2006.05.093 | Kappa-type opioid receptor | 3 |
| 17981041 | 10.1016/j.bmc.2007.10.067 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine