Compound Detail
CHEMBL517779
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Basic Information
| ChEMBL ID | CHEMBL517779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUOLOWFYQLLGNP-BAGYTPMASA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
354.5
MW (Da)
2.76
ALogP
3
HBA
2
HBD
66.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.82
EC50 1 meas. best 8.42
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.41 | 9.41 | 0.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.42 | 8.42 | 3.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.15 | nM | 9.82 | Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells | 19027293 |
| Kappa-type opioid receptor | Ki | = | 0.39 | nM | 9.41 | Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cel... | 19027293 |
| Kappa-type opioid receptor | EC50 | = | 3.8 | nM | 8.42 | Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GT... | 19027293 |
| Delta-type opioid receptor | Ki | = | 14.0 | nM | 7.85 | Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CH... | 19027293 |
| Mu-type opioid receptor | IC50 | = | 30.0 | nM | 7.52 | Activity at human cloned mu opioid receptor expressed in CHO cells assessed as i... | 19027293 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Kappa-type opioid receptor | 5 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Mu-type opioid receptor | 4 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Unchecked | 2 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine