Compound Detail
CHEMBL411738
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COc1cc(OC)cc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
Basic Information
| ChEMBL ID | CHEMBL411738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOZNXSHZCPTGEH-TWECRCJOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
2.77
ALogP
7
HBA
3
HBD
100.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.72 | 9.72 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.17 | 8.17 | 6.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.19 | nM | 9.72 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 18298057 |
| Kappa-type opioid receptor | Ki | = | 2.41 | nM | 8.62 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 18298057 |
| Delta-type opioid receptor | Ki | = | 6.83 | nM | 8.17 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... | 18298057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18298057 | 10.1021/jm701060e | Unchecked | 2 |
| 18298057 | 10.1021/jm701060e | Mu-type opioid receptor | 1 |
| 18298057 | 10.1021/jm701060e | Delta-type opioid receptor | 1 |
| 18298057 | 10.1021/jm701060e | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine