Compound Detail
CHEMBL3219942
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CCNC(=O)O[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 | CHEMBL3219942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKQQJFVJQUXECB-DNKBLXEYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
3.18
ALogP
8
HBA
1
HBD
121.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.33 | 6.33 | 462.0 | 2 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.81 | 5.81 | 1540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 462.0 | nM | 6.33 | Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 express... | 15869877 |
| Kappa-type opioid receptor | Ki | = | 462.0 | nM | 6.33 | Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... | 22442751 |
| Mu-type opioid receptor | Ki | = | 1540.0 | nM | 5.81 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... | 22442751 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15869877 | 10.1016/j.bmcl.2005.03.113 | Kappa-type opioid receptor | 3 |
| 22442751 | 10.1039/c1md00192b | Kappa-type opioid receptor | 3 |
| 22442751 | 10.1039/c1md00192b | Mu-type opioid receptor | 1 |
| 22442751 | 10.1039/c1md00192b | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine