Compound Detail
CHEMBL217971
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COCCOCC(=O)OC[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 | CHEMBL217971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMWRJNLVIJIQHW-WJYAXBTDSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
3.03
ALogP
10
HBA
0
HBD
127.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.68
Ki 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.21 | 6.21 | 613.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 210.0 | nM | 6.68 | Binding potency at human kappa opioid receptor expressed in CHO cells by [35S]GT... | 16945525 |
| Kappa-type opioid receptor | Ki | = | 613.0 | nM | 6.21 | Displacement of [3H]diprenorphine binding from human kappa opioid receptor expre... | 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