Compound Detail
CHEMBL2057693
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CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
Basic Information
| ChEMBL ID | CHEMBL2057693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVZLJJFDVYMHLP-JGCVSIOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
3.72
ALogP
5
HBA
2
HBD
77.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 9.37 | 9.37 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 8.68 | 8.68 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.18 | nM | 9.74 | Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum | 22742909 |
| Mu-type opioid receptor | Ki | = | 0.43 | nM | 9.37 | Displacement of [3H]DAMGO from mu opioid receptor in mouse cerebellum | 22742909 |
| Delta-type opioid receptor | Ki | = | 2.09 | nM | 8.68 | Displacement of [3H]DPDPE from delta opioid receptor in mouse cerebellum | 22742909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22742909 | 10.1016/j.bmcl.2012.05.122 | Unchecked | 2 |
| 22742909 | 10.1016/j.bmcl.2012.05.122 | Mu-type opioid receptor | 1 |
| 22742909 | 10.1016/j.bmcl.2012.05.122 | Delta-type opioid receptor | 1 |
| 22742909 | 10.1016/j.bmcl.2012.05.122 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine