Detailed information for compound 255570
Basic information
Technical information
- Name: Unnamed compound
- MW: 321.456 | Formula: C22H27NO
-
H donors: 1
H acceptors: 1
LogP: 5.26
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Oc1cccc(c1)[C@@]1(C)CCN(C[C@H]1C)C/C=C/c1ccccc1
- InChi: 1S/C22H27NO/c1-18-17-23(14-7-10-19-8-4-3-5-9-19)15-13-22(18,2)20-11-6-12-21(24)16-20/h3-12,16,18,24H,13-15,17H2,1-2H3/b10-7+/t18-,22+/m1/s1
- InChiKey: SUIRCGLIUIROIR-FIHPSEJCSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | opioid receptor, delta 1 | Starlite/ChEMBL | References |
| Cavia porcellus | Kappa opioid receptor | Starlite/ChEMBL | References |
| Cavia porcellus | Mu opioid receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Echinococcus granulosus | tm gpcr rhodopsin | Get druggable targets OG5_139759 | All targets in OG5_139759 |
| Echinococcus multilocularis | tm gpcr rhodopsin gpcr rhodopsin superfamily | Get druggable targets OG5_139759 | All targets in OG5_139759 |
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.1687 | 0.5 | 0.5 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.1687 | 0.5 | 0.5 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.1687 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.1687 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1687 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.1687 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1687 | 0.5 | 0.5 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.1687 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.1687 | 0.5 | 0.5 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.1687 | 0.5 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | steroid hormone receptor | 0.1687 | 0.5 | 0.5 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.1687 | 0.5 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.1687 | 0.5 | 0.5 |
| Echinococcus granulosus | FTZ F1 alpha | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.1687 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.1687 | 0.5 | 0.5 |
| Schistosoma mansoni | coup transcription factor | 0.1687 | 0.5 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.1687 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1687 | 0.5 | 0.5 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.1687 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.1687 | 0.5 | 0.5 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.1687 | 0.5 | 0.5 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.1687 | 0.5 | 0.5 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.1687 | 0.5 | 0.5 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.1687 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.1687 | 0.5 | 0.5 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.1687 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.1687 | 0.5 | 0.5 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.1687 | 0.5 | 0.5 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.1687 | 0.5 | 0.5 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | nuclear hormone receptor | 0.1687 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1687 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.1687 | 0.5 | 0.5 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.1687 | 0.5 | 0.5 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.1687 | 0.5 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.1687 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.1687 | 0.5 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.1687 | 0.5 | 0.5 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.1687 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | nuclear receptor NHR-88 | 0.1687 | 0.5 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.1687 | 0.5 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.1687 | 0.5 | 0.5 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.1687 | 0.5 | 0.5 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.1687 | 0.5 | 0.5 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.1687 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.1687 | 0.5 | 0.5 | |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.1687 | 0.5 | 0.5 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.1687 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.1687 | 0.5 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.1687 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor | 0.1687 | 0.5 | 0.5 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.1687 | 0.5 | 0.5 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.1687 | 0.5 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.1687 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (functional) | = 0.039 nm | Inhibition of [35S]-GTP-gammaS, binding from Opioid receptor mu 1 in Guinea pig Caudate stimulated by DAMGO | ChEMBL. | 9857089 |
| Ki (functional) | = 0.039 nm | Inhibition of [35S]-GTP-gammaS, binding from Opioid receptor mu 1 in Guinea pig Caudate stimulated by DAMGO | ChEMBL. | 9857089 |
| Ki (binding) | = 0.74 nm | Binding affinity determined on Opioid receptor mu 1 in Guinea pig brain membranes using radioligand [3H]-DAMGO | ChEMBL. | 9857089 |
| Ki (binding) | = 0.74 nm | Binding affinity determined on Opioid receptor mu 1 in Guinea pig brain membranes using radioligand [3H]-DAMGO | ChEMBL. | 9857089 |
| Ki (functional) | = 1.04 nm | Inhibition of [35S]-GTP-gammaS, binding from Opioid receptor kappa 1 in Guinea pig Caudate stimulated by U69,593 | ChEMBL. | 9857089 |
| Ki (functional) | = 1.04 nm | Inhibition of [35S]-GTP-gammaS, binding from Opioid receptor kappa 1 in Guinea pig Caudate stimulated by U69,593 | ChEMBL. | 9857089 |
| Ki (functional) | = 1.48 nm | Inhibition of [35S]-GTP-gammaS, binding from Opioid receptor delta 1 in Guinea pig Caudate stimulated by SNC80 | ChEMBL. | 9857089 |
| Ki (functional) | = 1.48 nm | Inhibition of [35S]-GTP-gammaS, binding from Opioid receptor delta 1 in Guinea pig Caudate stimulated by SNC80 | ChEMBL. | 9857089 |
| Ki (binding) | = 122 nm | Binding affinity determined on Opioid receptor kappa 1 in Guinea pig brain membranes using radioligand [3H]U69,593 | ChEMBL. | 9857089 |
| Ki (binding) | = 122 nm | Binding affinity determined on Opioid receptor kappa 1 in Guinea pig brain membranes using radioligand [3H]U69,593 | ChEMBL. | 9857089 |
| Ki (binding) | = 322 nm | Binding affinity determined on Opioid receptor delta 1 in Guinea pig brain membranes using radioligand [3H]-DADLE | ChEMBL. | 9857089 |
| Ki (binding) | = 322 nm | Binding affinity determined on Opioid receptor delta 1 in Guinea pig brain membranes using radioligand [3H]-DADLE | ChEMBL. | 9857089 |
| Ratio (binding) | = 0.006 | Ratio of Ki for mu receptor to that of kappa receptor | ChEMBL. | 9857089 |
| Ratio (binding) | = 2.6 | Ratio of Ki for delta receptor to that of kappa receptor | ChEMBL. | 9857089 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL150052
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.