Compound Detail
CHEMBL2016676
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O=C(c1ccccc1)N1C[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL2016676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRUDDVDCNHNILM-PDKZSJQVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
2.85
ALogP
5
HBA
2
HBD
73.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.47 | 9.47 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 8.0 | 8.0 | 10.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.34 | nM | 9.47 | Displacement of [3H]DPDPE from kappa opioid receptor in guinea pig cerebellum me... | 22445285 |
| Mu-type opioid receptor | Ki | = | 0.9 | nM | 9.05 | Displacement of [3H]DAMGO from mouse brain mu opioid receptor | 22445285 |
| Delta-type opioid receptor | Ki | = | 10.1 | nM | 8.0 | Displacement of [3H]U-69,593 from mouse brain delta opioid receptor | 22445285 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22445285 | 10.1016/j.bmcl.2012.03.001 | Unchecked | 2 |
| 22445285 | 10.1016/j.bmcl.2012.03.001 | Mu-type opioid receptor | 1 |
| 22445285 | 10.1016/j.bmcl.2012.03.001 | Kappa-type opioid receptor | 1 |
| 22445285 | 10.1016/j.bmcl.2012.03.001 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine