Compound Detail
CHEMBL3394003
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Basic Information
| ChEMBL ID | CHEMBL3394003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYSIOQRTCLFLJW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
369.5
MW (Da)
3.43
ALogP
5
HBA
2
HBD
66.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.59 | 6.59 | 255.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 334.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 676.61 | nM | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60... | 25599839 |
| Delta-type opioid receptor | EC50 | = | 12.0 | nM | 7.92 | Agonist activity at human delta opioid receptor expressed in COS7 cells after 60... | 25599839 |
| Mu-type opioid receptor | EC50 | = | 255.0 | nM | 6.59 | Agonist activity at human mu opioid receptor expressed in COS7 cells after 60 mi... | 25599839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25599839 | 10.1016/j.bmcl.2014.12.064 | Mus musculus | 6 |
| 25599839 | 10.1016/j.bmcl.2014.12.064 | Unchecked | 2 |
| 25599839 | 10.1016/j.bmcl.2014.12.064 | Delta-type opioid receptor | 1 |
| 25599839 | 10.1016/j.bmcl.2014.12.064 | Kappa-type opioid receptor | 1 |
| 25599839 | 10.1016/j.bmcl.2014.12.064 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine