Detailed information for compound 79724
Basic information
Technical information
- Name: Unnamed compound
- MW: 512.471 | Formula: C28H31Cl2N3O2
-
H donors: 1
H acceptors: 1
LogP: 5.41
Rotable bonds: 10
Rule of 5 violations (Lipinski): 2 - SMILES: O=C(N1CCN(CC1)c1ccccc1C)[C@@H](NCc1ccccc1)COCc1ccc(c(c1)Cl)Cl
- InChi: 1S/C28H31Cl2N3O2/c1-21-7-5-6-10-27(21)32-13-15-33(16-14-32)28(34)26(31-18-22-8-3-2-4-9-22)20-35-19-23-11-12-24(29)25(30)17-23/h2-12,17,26,31H,13-16,18-20H2,1H3/t26-/m0/s1
- InChiKey: DUTQVRPRTFGQLG-SANMLTNESA-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 |
|---|---|---|---|
| Homo sapiens | tachykinin receptor 1 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Schistosoma japonicum | ko:K04224 tachykinin receptor 3, putative | Get druggable targets OG5_137770 | All targets in OG5_137770 |
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0011 | 1 | 1 |
| Trichomonas vaginalis | ferritin, putative | 0.0009 | 0.6584 | 0.5 |
| Schistosoma mansoni | coup transcription factor | 0.0011 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0011 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0011 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0011 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0011 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0011 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0011 | 1 | 1 |
| Echinococcus multilocularis | ferritin | 0.0009 | 0.6584 | 0.6584 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0011 | 1 | 0.5 |
| Treponema pallidum | bacterioferrin (TpF1) | 0.0009 | 0.6584 | 0.5 |
| Schistosoma mansoni | ferritin light chain | 0.0009 | 0.6584 | 0.6584 |
| Wolbachia endosymbiont of Brugia malayi | bacterioferritin/cytochrome b1 | 0.0009 | 0.6584 | 0.5 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0011 | 1 | 1 |
| Mycobacterium tuberculosis | Probable bacterioferritin BfrA | 0.0009 | 0.6584 | 0.5 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0011 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0011 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0011 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0011 | 1 | 1 |
| Echinococcus granulosus | ferritin | 0.0009 | 0.6584 | 0.6584 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0011 | 1 | 1 |
| Mycobacterium leprae | PROBABLE BACTERIOFERRITIN BFRA | 0.0009 | 0.6584 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0011 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0011 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0011 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0011 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0011 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0011 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0011 | 1 | 1 |
| Schistosoma mansoni | ferritin light chain | 0.0009 | 0.6584 | 0.6584 |
| Loa Loa (eye worm) | hypothetical protein | 0.0011 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0011 | 1 | 1 |
| Schistosoma mansoni | ferritin | 0.0009 | 0.6584 | 0.6584 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0011 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0011 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0011 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0011 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0011 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0011 | 1 | 1 |
| Echinococcus multilocularis | expressed protein | 0.0009 | 0.6584 | 0.6584 |
| Echinococcus granulosus | expressed protein | 0.0009 | 0.6584 | 0.6584 |
| Mycobacterium tuberculosis | Bacterioferritin BfrB | 0.0009 | 0.6584 | 0.5 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0011 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0011 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0011 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0011 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0011 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0011 | 1 | 1 |
| Mycobacterium ulcerans | bacterioferritin BfrB | 0.0009 | 0.6584 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0011 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0011 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0011 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0011 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0011 | 1 | 1 |
| Schistosoma mansoni | ferritin | 0.0009 | 0.6584 | 0.6584 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0011 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0011 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0011 | 1 | 1 |
| Onchocerca volvulus | 0.0011 | 1 | 0.5 | |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0011 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0011 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0011 | 1 | 1 |
| Schistosoma mansoni | ferritin | 0.0009 | 0.6584 | 0.6584 |
| Schistosoma mansoni | ferritin | 0.0009 | 0.6584 | 0.6584 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0011 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0011 | 1 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0011 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0011 | 1 | 1 |
| Schistosoma mansoni | apoferritin-2 | 0.0009 | 0.6584 | 0.6584 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0011 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0011 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0011 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0011 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0011 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0011 | 1 | 1 |
| Mycobacterium ulcerans | bacterioferritin BfrA | 0.0009 | 0.6584 | 0.5 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0011 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0011 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0011 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0011 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0011 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0011 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0011 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0011 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0011 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0011 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0011 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0011 | 1 | 1 |
| Schistosoma mansoni | apoferritin-2 | 0.0009 | 0.6584 | 0.6584 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 558 nM | Displacement of [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells | ChEMBL. | 9873446 |
| IC50 (binding) | = 558 nM | Displacement of [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells | ChEMBL. | 9873446 |
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.