Compound Detail
CHEMBL3275494
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Basic Information
| ChEMBL ID | CHEMBL3275494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQHYKVKNPWDQSL-URJRECBDSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
321.5
MW (Da)
4.16
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.7
EC50 2 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.09 | 8.09 | 8.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.2 | nM | 9.7 | Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells | 19027293 |
| Kappa-type opioid receptor | Ki | = | 2.0 | nM | 8.7 | Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cel... | 19027293 |
| Delta-type opioid receptor | Ki | = | 5.0 | nM | 8.3 | Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CH... | 19027293 |
| Kappa-type opioid receptor | EC50 | = | 8.1 | nM | 8.09 | Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GT... | 19027293 |
| Mu-type opioid receptor | EC50 | = | 27.0 | nM | 7.57 | Activity at human cloned mu opioid receptor expressed in CHO cells by [35S]GTPga... | 19027293 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Mu-type opioid receptor | 5 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Kappa-type opioid receptor | 5 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Unchecked | 2 |
| 21292 | 10.1021/jm00221a012 | Mus musculus | 2 |
| 2999399 | 10.1021/jm00149a020 | Mus musculus | 1 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine