Compound Detail
CHEMBL610046
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
O=C1[C@@H](Cc2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL610046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLMLSUIQTYFLKF-XKVUGNILSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
2.99
ALogP
5
HBA
2
HBD
70.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.92 | 9.92 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.07 | 9.07 | 0.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.6 | 7.6 | 25.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 1.5 | nM | - |
| Ke | 21.0 | nM | Cavia porcellus |
| Ke | - | - | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.12 | nM | 9.92 | Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET liga... | 8126697 |
| Delta-type opioid receptor | Ki | = | 0.86 | nM | 9.07 | Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE liga... | 8126697 |
| Mu-type opioid receptor | Ki | = | 1.4 | nM | 8.85 | Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand | 8126697 |
| Kappa-type opioid receptor | Ki | = | 25.0 | nM | 7.6 | Tested for binding activity against kappa opioid receptor using [3H]U-69593 liga... | 8126697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8126697 | 10.1021/jm00031a006 | Delta-type opioid receptor | 4 |
| 8126697 | 10.1021/jm00031a006 | Mu-type opioid receptor | 3 |
| 8126697 | 10.1021/jm00031a006 | Kappa-type opioid receptor | 3 |
| 22818080 | 10.1016/j.bmcl.2012.06.085 | Glutathione reductase, putative | 2 |
| 8126697 | 10.1021/jm00031a006 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine