Compound Detail
CHEMBL425016
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CC(=O)O[C@H]1C[C@@H](CO)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
Basic Information
| ChEMBL ID | CHEMBL425016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGXFIZVZRKZEGJ-XNRHGJAWSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
2.82
ALogP
7
HBA
1
HBD
103.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.36
EC50 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.68 | 7.68 | 20.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.36 | 7.36 | 43.4 | 1 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 6.46 | 6.46 | 347.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 20.7 | nM | 7.68 | Binding potency at human kappa opioid receptor expressed in CHO cells by [35S]GT... | 16945525 |
| Kappa-type opioid receptor | Ki | = | 43.4 | nM | 7.36 | Displacement of [3H]diprenorphine binding from human kappa opioid receptor expre... | 16945525 |
| Kappa-type opioid receptor | Ki | = | 347.0 | nM | 6.46 | Inhibition of [3H]U-69593 binding to rat opioid receptor kappa 1 expressed in HE... | 15658846 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16945525 | 10.1016/j.bmcl.2006.08.051 | Kappa-type opioid receptor | 3 |
| 15658846 | 10.1021/jm049438q | Kappa-type opioid receptor | 1 |
| 15658846 | 10.1021/jm049438q | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine