Compound Detail
CHEMBL3349980
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CCCCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
Basic Information
| ChEMBL ID | CHEMBL3349980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPAJQJODTKDYCN-VDILRCTDSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
4.25
ALogP
7
HBA
0
HBD
92.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.98
Ki 1 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.45 | 7.45 | 35.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.98 | 6.98 | 104.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 35.8 | nM | 7.45 | Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 express... | 15869877 |
| Kappa-type opioid receptor | EC50 | = | 104.0 | nM | 6.98 | Effective concentration for activation of human Opioid receptor kappa 1 expresse... | 15869877 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15869877 | 10.1016/j.bmcl.2005.03.113 | Kappa-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine