Compound Detail
CHEMBL4110642
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COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL4110642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSENMLAGELTHPF-UEECTYCKSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
625.8
MW (Da)
1.31
ALogP
12
HBA
2
HBD
126.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.25
EC50 2 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.25 | 7.25 | 56.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.29 | 6.29 | 508.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.17 | 6.17 | 669.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.59 | 5.59 | 2587.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 5.37 | 5.37 | 4237.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 56.86 | nM | 7.25 | Scintillation Proximity Assay (SPA): Briefly, serial dilutions of the test compo... | - |
| Mu-type opioid receptor | EC50 | = | 508.0 | nM | 6.29 | HiRange Homogenous Time-Resolved Fluorescence (HTRF) Assay: Briefly, suspensions... | - |
| Kappa-type opioid receptor | Ki | = | 669.56 | nM | 6.17 | Scintillation Proximity Assay (SPA): Briefly, serial dilutions of the test compo... | - |
| Delta-type opioid receptor | Ki | = | 2587.0 | nM | 5.59 | Scintillation Proximity Assay (SPA): Briefly, serial dilutions of the test compo... | - |
| Kappa-type opioid receptor | EC50 | = | 4237.0 | nM | 5.37 | HiRange Homogenous Time-Resolved Fluorescence (HTRF) Assay: Briefly, suspensions... | - |
Data from ChEMBL 36 via Core Engine