Compound Detail
CHEMBL1165548
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O=C(Nc1ccccc1)[C@@H]1O[C@@]23CC[C@@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
Basic Information
| ChEMBL ID | CHEMBL1165548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYNRSCGPLWDLNI-VQBGKWCDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
2.73
ALogP
6
HBA
3
HBD
91.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.82 | 9.82 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.82 | 9.82 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 9.69 | 9.69 | 0.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.49 | 8.49 | 3.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.152 | nM | 9.82 | Displacement of [3H]U69593 from guinea pig cerebellum kappa opioid receptor | 19962305 |
| Kappa-type opioid receptor | Ki | = | 0.152 | nM | 9.82 | Binding affinity to kappa opioid receptor | 20478711 |
| Mu-type opioid receptor | Ki | = | 0.205 | nM | 9.69 | Displacement of [3H]DAMGO from guinea pig forebrain mu opioid receptor | 19962305 |
| Unchecked | Ki | = | 3.23 | nM | 8.49 | Displacement of [3H]NTI from guinea pig forebrain delta opioid receptor | 19962305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19962305 | 10.1016/j.bmcl.2009.11.027 | Kappa-type opioid receptor | 1 |
| 19962305 | 10.1016/j.bmcl.2009.11.027 | Mu-type opioid receptor | 1 |
| 19962305 | 10.1016/j.bmcl.2009.11.027 | Unchecked | 1 |
| 20478711 | 10.1016/j.bmc.2010.04.069 | Kappa-type opioid receptor | 1 |
| 20478711 | 10.1016/j.bmc.2010.04.069 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine