Compound Detail
CHEMBL2113646
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CCO[C@@]12Cc3c(oc4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
Basic Information
| ChEMBL ID | CHEMBL2113646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGBLEWOROOAZNK-CSZVXOJQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
4.88
ALogP
5
HBA
1
HBD
55.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.06 | 9.06 | 0.9 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.93 | 8.93 | 1.2 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.03 | 7.03 | 94.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.73 | 6.73 | 185.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.88 | nM | 9.06 | The ability of compound to inhibit [35S]GTP-delta-S binding in guinea pig caudat... | 12431065 |
| Delta-type opioid receptor | Ki | = | 1.18 | nM | 8.93 | Binding affinity at delta opioid receptor 1 in rat brain membrane by [3H]DADLE d... | 12431065 |
| Kappa-type opioid receptor | Ki | = | 94.0 | nM | 7.03 | Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 d... | 12431065 |
| Mu-type opioid receptor | Ki | = | 185.0 | nM | 6.73 | 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 | 2 |
| 12431065 | 10.1021/jm020940p | Mu-type opioid receptor | 2 |
| 12431065 | 10.1021/jm020940p | Kappa-type opioid receptor | 2 |
| 12431065 | 10.1021/jm020940p | Opioid receptors; mu & delta | 1 |
| 12431065 | 10.1021/jm020940p | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine