Compound Detail
CHEMBL4106700
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COCCOCCOCCOCCOCCOC[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
Basic Information
| ChEMBL ID | CHEMBL4106700 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOUNVUHADLIPSM-QTDSEMIKSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
645.8
MW (Da)
3.65
ALogP
10
HBA
0
HBD
86.3
PSA (Ų)
0.18
QED
1
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.33
EC50 1 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.33 | 7.33 | 47.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.67 | 6.67 | 215.9 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.09 | 6.09 | 816.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.26 | 5.26 | 5530.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 47.06 | nM | 7.33 | Radioligand Dose-Displacement Binding Assay: Radioligand dose displacement assay... | - |
| Mu-type opioid receptor | Ki | = | 215.94 | nM | 6.67 | Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement bindi... | - |
| Kappa-type opioid receptor | EC50 | = | 816.86 | nM | 6.09 | Functional Assay: Functional [35S]GTPgammaS binding assays were conducted as fol... | - |
| Delta-type opioid receptor | Ki | = | 5530.06 | nM | 5.26 | Radioligand Dose-Displacement Binding Assay: Delta-opioid Receptor Binding Assay... | - |
Data from ChEMBL 36 via Core Engine