Compound Detail
CHEMBL500123
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cl.OCCCOc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
Basic Information
| ChEMBL ID | CHEMBL500123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQICEOFZFLLOBQ-SJUVJREQSA-N |
| Parent Compound | CHEMBL1187356 |
| Active Moiety | CHEMBL1187356 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
385.6
MW (Da)
3.42
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.07 | 8.07 | 8.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.31 | 6.31 | 490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 8.6 | nM | 8.07 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 18674902 |
| Mu-type opioid receptor | Ki | = | 18.0 | nM | 7.75 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... | 18674902 |
| Delta-type opioid receptor | Ki | = | 490.0 | nM | 6.31 | Displacement of [3H]Naltindole from human delta opioid receptor expressed in CHO... | 18674902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18674902 | 10.1016/j.bmcl.2008.07.054 | Unchecked | 3 |
| 18674902 | 10.1016/j.bmcl.2008.07.054 | Mu-type opioid receptor | 1 |
| 18674902 | 10.1016/j.bmcl.2008.07.054 | Delta-type opioid receptor | 1 |
| 18674902 | 10.1016/j.bmcl.2008.07.054 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine