Compound Detail
CHEMBL4108525
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COCCOCCOCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL4108525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRDZWSNJWKZJMK-WFNHTRGDSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
713.9
MW (Da)
1.34
ALogP
14
HBA
2
HBD
145.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.95
EC50 2 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 6.95 | 6.95 | 111.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 5.97 | 5.97 | 1061.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.9 | 5.9 | 1253.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 5.36 | 5.36 | 4417.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.24 | 5.24 | 5783.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 111.05 | nM | 6.95 | Scintillation Proximity Assay (SPA): Briefly, serial dilutions of the test compo... | - |
| Mu-type opioid receptor | EC50 | = | 1061.0 | nM | 5.97 | HiRange Homogenous Time-Resolved Fluorescence (HTRF) Assay: Briefly, suspensions... | - |
| Kappa-type opioid receptor | Ki | = | 1253.71 | nM | 5.9 | Scintillation Proximity Assay (SPA): Briefly, serial dilutions of the test compo... | - |
| Kappa-type opioid receptor | EC50 | = | 4417.0 | nM | 5.36 | HiRange Homogenous Time-Resolved Fluorescence (HTRF) Assay: Briefly, suspensions... | - |
| Delta-type opioid receptor | Ki | = | 5783.0 | nM | 5.24 | Scintillation Proximity Assay (SPA): Briefly, serial dilutions of the test compo... | - |
Data from ChEMBL 36 via Core Engine