Detailed information for compound 282597
Basic information
Technical information
- Name: Unnamed compound
- MW: 364.524 | Formula: C24H32N2O
-
H donors: 0
H acceptors: 1
LogP: 5.03
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CCC(=O)N(c1c(C)cccc1C)C1CCN(CC1)CCc1ccccc1
- InChi: 1S/C24H32N2O/c1-4-23(27)26(24-19(2)9-8-10-20(24)3)22-14-17-25(18-15-22)16-13-21-11-6-5-7-12-21/h5-12,22H,4,13-18H2,1-3H3
- InChiKey: BEGGRFVHAVDBSM-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Opioid receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Echinococcus multilocularis | tm gpcr rhodopsin gpcr rhodopsin superfamily | Opioid receptor | 372 aa | 331 aa | 21.4 % |
| Onchocerca volvulus | Opioid receptor | 372 aa | 344 aa | 22.1 % | |
| Echinococcus granulosus | tm gpcr rhodopsin | Opioid receptor | 372 aa | 334 aa | 22.5 % |
| Echinococcus multilocularis | thyrotropin releasing hormone receptor | Opioid receptor | 372 aa | 330 aa | 24.2 % |
| Loa Loa (eye worm) | neuropeptide F receptor | Opioid receptor | 372 aa | 317 aa | 23.3 % |
| Echinococcus granulosus | allatostatin A receptor | Opioid receptor | 372 aa | 302 aa | 27.8 % |
| Schistosoma mansoni | peptide (allatostatin)-like receptor | Opioid receptor | 372 aa | 353 aa | 29.2 % |
| Schistosoma mansoni | peptide (FMRFamide/somatostatin)-like receptor | Opioid receptor | 372 aa | 366 aa | 22.7 % |
| Echinococcus granulosus | thyrotropin releasing hormone receptor | Opioid receptor | 372 aa | 330 aa | 24.5 % |
| Brugia malayi | ORL1-like opioid receptor | Opioid receptor | 372 aa | 300 aa | 24.7 % |
| Onchocerca volvulus | Opioid receptor | 372 aa | 349 aa | 22.1 % | |
| Onchocerca volvulus | Opioid receptor | 372 aa | 316 aa | 26.9 % | |
| Brugia malayi | GnHR receptor homolog | Opioid receptor | 372 aa | 313 aa | 18.5 % |
| Schistosoma japonicum | ko:K04209 neuropeptide Y receptor, invertebrate, putative | Opioid receptor | 372 aa | 315 aa | 28.6 % |
| Schistosoma japonicum | ko:K04134 cholinergic receptor, invertebrate, putative | Opioid receptor | 372 aa | 320 aa | 25.6 % |
| Onchocerca volvulus | Opioid receptor | 372 aa | 386 aa | 22.8 % | |
| Echinococcus multilocularis | allatostatin A receptor | Opioid receptor | 372 aa | 302 aa | 28.5 % |
| Onchocerca volvulus | Opioid receptor | 372 aa | 353 aa | 21.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0514 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0514 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0514 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0514 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0514 | 1 | 1 |
| Onchocerca volvulus | 0.0514 | 1 | 0.5 | |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0514 | 1 | 1 |
| Loa Loa (eye worm) | blistered cuticle protein 3 | 0.0514 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0514 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0514 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0514 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0514 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0514 | 1 | 1 |
| Echinococcus granulosus | peroxidasin | 0.0514 | 1 | 0.5 |
| Onchocerca volvulus | Peroxidase homolog | 0.0514 | 1 | 0.5 |
| Onchocerca volvulus | 0.0514 | 1 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0514 | 1 | 1 |
| Schistosoma mansoni | peroxidasin | 0.0514 | 1 | 0.5 |
| Brugia malayi | Peroxidasin | 0.0514 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0514 | 1 | 1 |
| Onchocerca volvulus | Dual oxidase homolog | 0.0514 | 1 | 0.5 |
| Brugia malayi | Blistered cuticle protein 3 | 0.0514 | 1 | 1 |
| Echinococcus multilocularis | peroxidasin | 0.0514 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0514 | 1 | 1 |
| Trypanosoma brucei | C-8 sterol isomerase, putative | 0.0217 | 0 | 0.5 |
| Onchocerca volvulus | Chorion peroxidase homolog | 0.0514 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0514 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0514 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0514 | 1 | 1 |
| Schistosoma mansoni | peroxidasin | 0.0514 | 1 | 0.5 |
| Onchocerca volvulus | 0.0514 | 1 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0514 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0514 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0514 | 1 | 1 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0514 | 1 | 0.5 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0514 | 1 | 1 |
| Onchocerca volvulus | Peroxidase homolog | 0.0514 | 1 | 0.5 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0514 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0514 | 1 | 1 |
| Trypanosoma cruzi | C-8 sterol isomerase, putative | 0.0217 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0514 | 1 | 1 |
| Leishmania major | C-8 sterol isomerase-like protein | 0.0217 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 2.48 nM | Binding affinity to opioid receptors by the displacement of [3H]-fentanyl in rat brain homogenates | ChEMBL. | 6268786 |
| IC50 (binding) | = 2.48 nM | Binding affinity to opioid receptors by the displacement of [3H]-fentanyl in rat brain homogenates | ChEMBL. | 6268786 |
| Potency (binding) | = 1.4 | Potency of the compound for rat opioid receptors relative to morphine | ChEMBL. | 6268786 |
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
No external resources registered for this compound
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.