Compound Detail
CHEMBL4090365
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COc1ccc2c3c1O[C@H]1C(=O)/C(=C/c4ccccc4)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL4090365 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBLXUGSNAYWTNA-IWPLGJONSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
3.52
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.3 | 6.3 | 499.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... | 28662966 |
| Mu-type opioid receptor | Ki | = | 499.0 | nM | 6.3 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... | 28662966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28662966 | 10.1016/j.bmc.2017.06.026 | Trichomonas vaginalis | 1 |
| 28662966 | 10.1016/j.bmc.2017.06.026 | Mu-type opioid receptor | 1 |
| 28662966 | 10.1016/j.bmc.2017.06.026 | Delta-type opioid receptor | 1 |
| 28662966 | 10.1016/j.bmc.2017.06.026 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine