Compound Detail
CHEMBL4113830
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COCCOCCOCCOC[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
Basic Information
| ChEMBL ID | CHEMBL4113830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJOMQFBUCVXNGB-BUVWRSTLSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
557.7
MW (Da)
3.62
ALogP
8
HBA
0
HBD
67.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.43
EC50 1 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.29 | 7.29 | 51.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.18 | 6.18 | 663.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.52 | 5.52 | 3024.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 37.04 | nM | 7.43 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 51.1 | nM | 7.29 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Kappa-type opioid receptor | EC50 | = | 663.54 | nM | 6.18 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Delta-type opioid receptor | Ki | = | 3024.75 | nM | 5.52 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
Data from ChEMBL 36 via Core Engine