Compound Detail
CHEMBL3984515
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COCCOCCOCCOCCOCCOCCOCCO[C@H]1C=CC2C3Cc4ccc(OC)c5c4[C@@]2(CCN3C)C1O5
Basic Information
| ChEMBL ID | CHEMBL3984515 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HAYGEOGRXPFPJW-IXEVRPKBSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
621.8
MW (Da)
2.27
ALogP
11
HBA
0
HBD
95.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.0
EC50 1 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 5.0 | 5.0 | 9963.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 4.35 | 4.35 | 44729.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 9963.93 | nM | 5.0 | Scintillation Proximity Assay (SPA): Briefly, serial dilutions of the test compo... | - |
| Mu-type opioid receptor | EC50 | = | 44729.0 | nM | 4.35 | HiRange Homogenous Time-Resolved Fluorescence (HTRF) Assay: Briefly, suspensions... | - |
Data from ChEMBL 36 via Core Engine