Detailed information for compound 994778

Basic information

Technical information
  • TDR Targets ID: 994778
  • Name: N-[6-methoxy-4-methyl-5-[3-(trifluoromethyl)p henoxy]quinolin-8-yl]propane-1,3-diamine
  • MW: 405.413 | Formula: C21H22F3N3O2
  • H donors: 2 H acceptors: 1 LogP: 4.89 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCNc1cc(OC)c(c2c1nccc2C)Oc1cccc(c1)C(F)(F)F
  • InChi: 1S/C21H22F3N3O2/c1-13-7-10-27-19-16(26-9-4-8-25)12-17(28-2)20(18(13)19)29-15-6-3-5-14(11-15)21(22,23)24/h3,5-7,10-12,26H,4,8-9,25H2,1-2H3
  • InChiKey: PPRRJSWOEFBRDQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]-8-quinolyl]propane-1,3-diamine
  • 3-aminopropyl-[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]-8-quinolyl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycogen synthase kinase 3 beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania infantum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Onchocerca volvulus Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei gambiense protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania braziliensis protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans Serine/threonine protein kinase required for induction of IME2 by Ime1p Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania donovani glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Babesia bovis protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma cruzi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania mexicana protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Theileria parva glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Brugia malayi intracellular kinase Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium falciparum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium berghei glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Neospora caninum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum ko:K08822 glycogen synthase kinase 3 alpha, putative Get druggable targets OG5_126888 All targets in OG5_126888
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium vivax glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
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-like 1 0.0133 0.1071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0253 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0253 1 1
Schistosoma mansoni coup transcription factor 0.0253 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0253 1 1
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0253 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0253 1 1
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0253 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0253 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0253 1 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.1071 0.1071
Onchocerca volvulus Protein ultraspiracle homolog 0.0253 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0253 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0253 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0253 1 1
Brugia malayi steroid hormone receptor 0.0253 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0253 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0133 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0133 0.1071 0.1071
Brugia malayi hypothetical protein 0.0133 0.1071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0253 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0253 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0253 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0253 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0253 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0253 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0253 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0253 1 1
Brugia malayi hypothetical protein 0.0133 0.1071 0.1071
Schistosoma mansoni retinoic acid receptor RXR 0.0253 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0253 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0253 1 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.1071 0.1071
Onchocerca volvulus Bile acid receptor homolog 0.0253 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0253 1 1
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0253 1 1
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0253 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0253 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0253 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0253 1 1
Brugia malayi nuclear receptor RXR 0.0133 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0133 0.1071 0.1071
Schistosoma mansoni RAR-like nuclear receptor 0.0253 1 1
Brugia malayi nuclear hormone receptor 0.0253 1 1
Echinococcus granulosus FTZ F1 alpha 0.0253 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0253 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0253 1 1
Onchocerca volvulus 0.0253 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0133 0.1071 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.0133 0.1071 0.1071
Brugia malayi Steroid receptor seven-up type 2 0.0253 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0253 1 1
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Schistosoma mansoni thyroid hormone receptor 0.0253 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0253 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0253 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0253 1 1
Schistosoma mansoni thyroid hormone receptor 0.0253 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0253 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0253 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0253 1 1
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0133 0.1071 0.1071
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0253 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0253 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0253 1 1
Brugia malayi nuclear receptor NHR-88 0.0253 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0253 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0133 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0253 1 1
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0253 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0253 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0253 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0253 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0253 1 1
Schistosoma mansoni nuclear hormone receptor 0.0253 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0133 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0253 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 35 nM Inhibition of GSK3beta (unknown origin) assessed as luminescence intensity by luminometry ChEMBL. 24951331
IC50 (functional) = 119 nM Cell viability of human T47D cells by trypan blue exclusion assay ChEMBL. 18457950

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18457950

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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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