Compound Detail
CHEMBL498116
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CCCCCC(=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 | CHEMBL498116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLJAGYKLNFFXBG-ASOMPUMUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
4.56
ALogP
8
HBA
0
HBD
109.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.28 | 6.28 | 520.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.37 | 5.37 | 4240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 70.0 | nM | 7.16 | Displacement of [125]OXY from kappa opioid receptor | 16792410 |
| Mu-type opioid receptor | Ki | = | 520.0 | nM | 6.28 | Displacement of [125]OXY from mu opioid receptor | 16792410 |
| Delta-type opioid receptor | Ki | = | 4240.0 | nM | 5.37 | Displacement of [125]OXY from delta opioid receptor | 16792410 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16792410 | 10.1021/np060094b | Unchecked | 2 |
| 16792410 | 10.1021/np060094b | Mu-type opioid receptor | 1 |
| 16792410 | 10.1021/np060094b | Delta-type opioid receptor | 1 |
| 16792410 | 10.1021/np060094b | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine