Compound Detail
CHEMBL359088
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CC1CN(C[C@@H](NC(=O)CCc2ccc(O)cc2)C2CCCCC2)CCC1(C)c1cccc(O)c1
Basic Information
| ChEMBL ID | CHEMBL359088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUXFPSHFWAWGFG-YNUMGSQSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
478.7
MW (Da)
5.40
ALogP
4
HBA
3
HBD
72.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.08 | 7.08 | 83.1 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.63 | 6.63 | 234.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 83.1 | nM | 7.08 | Binding affinity determined on Opioid receptor kappa 1 in Guinea pig brain membr... | 9857089 |
| Mu-type opioid receptor | Ki | = | 234.0 | nM | 6.63 | Binding affinity determined on Opioid receptor mu 1 in Guinea pig brain membrane... | 9857089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9857089 | 10.1021/jm980511k | Mu-type opioid receptor | 1 |
| 9857089 | 10.1021/jm980511k | Delta-type opioid receptor | 1 |
| 9857089 | 10.1021/jm980511k | Kappa-type opioid receptor | 1 |
| 9857089 | 10.1021/jm980511k | Opioid receptors; mu & kappa | 1 |
Data from ChEMBL 36 via Core Engine