Compound Detail
CHEMBL521543
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COc1ccc(CC(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)N(CC2CCC2)CC4)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL521543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFCXGWXXHPSQBO-SOIASXTNSA-N |
| Parent Compound | CHEMBL1187795 |
| Active Moiety | CHEMBL1187795 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
4.82
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.68 | 9.68 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.66 | 9.66 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.21 | nM | 9.68 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 18674902 |
| Mu-type opioid receptor | Ki | = | 0.22 | nM | 9.66 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... | 18674902 |
| Delta-type opioid receptor | Ki | = | 23.0 | nM | 7.64 | Displacement of [3H]Naltindole from human delta opioid receptor expressed in CHO... | 18674902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18674902 | 10.1016/j.bmcl.2008.07.054 | Unchecked | 3 |
| 18674902 | 10.1016/j.bmcl.2008.07.054 | Mu-type opioid receptor | 1 |
| 18674902 | 10.1016/j.bmcl.2008.07.054 | Delta-type opioid receptor | 1 |
| 18674902 | 10.1016/j.bmcl.2008.07.054 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine