Compound Detail
CHEMBL4115652
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COCCOCCOCCOCCOCCOc1ccc(COC[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
Basic Information
| ChEMBL ID | CHEMBL4115652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGJVUYDHXIFIQM-XSOHJFOISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
752.0
MW (Da)
5.23
ALogP
11
HBA
0
HBD
95.5
PSA (Ų)
0.13
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.37 | 7.37 | 42.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.87 | 6.87 | 135.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.0 | 6.0 | 1004.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 42.46 | nM | 7.37 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 135.49 | nM | 6.87 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Delta-type opioid receptor | Ki | = | 1004.92 | nM | 6.0 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
Data from ChEMBL 36 via Core Engine