Compound Detail
CHEMBL562280
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
Basic Information
| ChEMBL ID | CHEMBL562280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJMZTKMOFXBEGY-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
378.5
MW (Da)
2.90
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.04
IC50 1 meas. best 4.68
Ki 1 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.34 | 8.34 | 4.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.04 | 7.04 | 92.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 4.6 | nM | 8.34 | Displacement of [3H]diprenorphine from human delta opioid receptor expressed in ... | 19694468 |
| Delta-type opioid receptor | EC50 | = | 92.0 | nM | 7.04 | Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... | 19694468 |
| Cytochrome P450 2D6 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of human CYP2D6 by fluorescence-based assay | 19694468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19694468 | 10.1021/jm900773n | Delta-type opioid receptor | 2 |
| 19694468 | 10.1021/jm900773n | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19694468 | 10.1021/jm900773n | Cytochrome P450 2D6 | 1 |
| 19694468 | 10.1021/jm900773n | Mu-type opioid receptor | 1 |
| 19694468 | 10.1021/jm900773n | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine