Compound Detail
CHEMBL4112562
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COCCOCCOCCO[C@H]1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL4112562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONUDGLVFWSENGG-FVDYRSBZSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
1.24
ALogP
8
HBA
2
HBD
89.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.29
EC50 2 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.29 | 7.29 | 50.7 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.57 | 6.57 | 270.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.24 | 6.24 | 576.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 5.38 | 5.38 | 4198.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.21 | 5.21 | 6176.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 50.66 | nM | 7.29 | Scintillation Proximity Assay (SPA): Briefly, serial dilutions of the test compo... | - |
| Mu-type opioid receptor | EC50 | = | 270.0 | nM | 6.57 | HiRange Homogenous Time-Resolved Fluorescence (HTRF) Assay: Briefly, suspensions... | - |
| Kappa-type opioid receptor | Ki | = | 575.98 | nM | 6.24 | Scintillation Proximity Assay (SPA): Briefly, serial dilutions of the test compo... | - |
| Kappa-type opioid receptor | EC50 | = | 4198.0 | nM | 5.38 | HiRange Homogenous Time-Resolved Fluorescence (HTRF) Assay: Briefly, suspensions... | - |
| Delta-type opioid receptor | Ki | = | 6176.0 | nM | 5.21 | Scintillation Proximity Assay (SPA): Briefly, serial dilutions of the test compo... | - |
Data from ChEMBL 36 via Core Engine