Compound Detail
CHEMBL2017144
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CN(C(=O)/C=C/c1ccoc1)[C@@H]1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1
Basic Information
| ChEMBL ID | CHEMBL2017144 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLGNFOAOQAXJRD-OOBTWGJASA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
4.61
ALogP
4
HBA
1
HBD
56.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.46 | 8.46 | 3.4 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 7.91 | 7.415 | 12.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 3.43 | nM | 8.46 | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum | 22460026 |
| Mu-type opioid receptor | Ki | = | 12.2 | nM | 7.91 | Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without c... | 22460026 |
| Mu-type opioid receptor | Ki | = | 121.0 | nM | 6.92 | Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain withou... | 22460026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22460026 | 10.1016/j.bmcl.2012.02.082 | Mu-type opioid receptor | 2 |
| 22460026 | 10.1016/j.bmcl.2012.02.082 | Unchecked | 2 |
| 22460026 | 10.1016/j.bmcl.2012.02.082 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine