Compound Detail
CHEMBL568876
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Ic1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
Basic Information
| ChEMBL ID | CHEMBL568876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVNZGKUQEQMIMB-WYMJOSIYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
6.37
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.47
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.71 | nM | 9.15 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 19928862 |
| Kappa-type opioid receptor | Ki | = | 0.79 | nM | 9.1 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 19928862 |
| Delta-type opioid receptor | Ki | = | 34.0 | nM | 7.47 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 19928862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19928862 | 10.1021/jm9013482 | Unchecked | 2 |
| 19928862 | 10.1021/jm9013482 | Mu-type opioid receptor | 1 |
| 19928862 | 10.1021/jm9013482 | Kappa-type opioid receptor | 1 |
| 19928862 | 10.1021/jm9013482 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine