Compound Detail
CHEMBL3622712
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COC[C@@]1(C)C[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 | CHEMBL3622712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVTQRJIPWYDWIR-DJZJEIQKSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
3.72
ALogP
7
HBA
0
HBD
92.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.09
Ki 1 meas. best 7.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.69 | 7.69 | 20.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.09 | 7.09 | 80.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 20.5 | nM | 7.69 | Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... | 26330078 |
| Kappa-type opioid receptor | EC50 | = | 80.9 | nM | 7.09 | Agonist activity at human kappa opioid receptor expressed in CHO cell membranes ... | 26330078 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26330078 | 10.1016/j.bmcl.2015.06.092 | Kappa-type opioid receptor | 4 |
| 26330078 | 10.1016/j.bmcl.2015.06.092 | Delta-type opioid receptor | 2 |
| 26330078 | 10.1016/j.bmcl.2015.06.092 | Mu-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine