Compound Detail
CHEMBL3911284
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COCCOCCOCCOCCOCCOCCOCCOCCOCCO[C@H]1C=CC2C3Cc4ccc(OC)c5c4[C@@]2(CCN3C)C1O5
Basic Information
| ChEMBL ID | CHEMBL3911284 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRXNNMGDEYDQBX-NRXWVHEHSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
709.9
MW (Da)
2.30
ALogP
13
HBA
0
HBD
114.0
PSA (Ų)
0.09
QED
2
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.0
EC50 1 meas. best 4.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 5.0 | 5.0 | 9975.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 4.32 | 4.32 | 48242.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 4.14 | 4.14 | 72246.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 9975.84 | nM | 5.0 | Scintillation Proximity Assay (SPA): Briefly, serial dilutions of the test compo... | - |
| Mu-type opioid receptor | EC50 | = | 48242.0 | nM | 4.32 | HiRange Homogenous Time-Resolved Fluorescence (HTRF) Assay: Briefly, suspensions... | - |
| Kappa-type opioid receptor | Ki | = | 72246.23 | nM | 4.14 | Scintillation Proximity Assay (SPA): Briefly, serial dilutions of the test compo... | - |
Data from ChEMBL 36 via Core Engine