Compound Detail
CHEMBL2113647
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
CCCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
Basic Information
| ChEMBL ID | CHEMBL2113647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSKKOECOXAMZPR-QVDUQQMDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
5.18
ALogP
4
HBA
2
HBD
57.7
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 8.28 | 8.28 | 5.3 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.3 | 6.3 | 504.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.26 | 6.26 | 555.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 5.3 | nM | 8.28 | Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE d... | 12431065 |
| Kappa-type opioid receptor | Ki | = | 504.0 | nM | 6.3 | Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 d... | 12431065 |
| Mu-type opioid receptor | Ki | = | 555.0 | nM | 6.26 | Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO disp... | 12431065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12431065 | 10.1021/jm020940p | Delta-type opioid receptor | 1 |
| 12431065 | 10.1021/jm020940p | Mu-type opioid receptor | 1 |
| 12431065 | 10.1021/jm020940p | Kappa-type opioid receptor | 1 |
| 12431065 | 10.1021/jm020940p | Opioid receptors; mu & delta | 1 |
| 12431065 | 10.1021/jm020940p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine