Compound Detail
CHEMBL505011
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CN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL505011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBOHPBGICFUISW-UAXVXCKYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
0.59
ALogP
4
HBA
2
HBD
75.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | Ki | 7.47 | 7.47 | 34.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 34.0 | nM | 7.47 | Displacement of [3H]DAMGO form mu opioid receptor in guinea pig brain | 19027293 |
| Unchecked | Ki | = | 1900.0 | nM | 5.72 | Displacement of [3H]Naltrindole form delta opioid receptor in guinea pig brain | 19027293 |
| Kappa-type opioid receptor | Ki | = | 2000.0 | nM | 5.7 | Displacement of [3H]U69593 form kappa opioid receptor in guinea pig brain | 19027293 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Unchecked | 2 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Mu-type opioid receptor | 1 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Kappa-type opioid receptor | 1 |
| 19027293 | 10.1016/j.bmcl.2008.10.134 | Opioid receptor (mu and kappa) | 1 |
Data from ChEMBL 36 via Core Engine