Compound Detail
CHEMBL4109078
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COCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)C3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL4109078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQHILGKAOIGUHU-YQLSZWOPSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
595.7
MW (Da)
1.59
ALogP
11
HBA
1
HBD
106.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.9
Ki 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 5.72 | 5.72 | 1898.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 4.9 | 4.9 | 12519.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 1898.3 | nM | 5.72 | Scintillation Proximity Assay (SPA): Briefly, serial dilutions of the test compo... | - |
| Mu-type opioid receptor | EC50 | = | 12519.0 | nM | 4.9 | HiRange Homogenous Time-Resolved Fluorescence (HTRF) Assay: Briefly, suspensions... | - |
Data from ChEMBL 36 via Core Engine