Detailed information for compound 335271

Basic information

Technical information
  • TDR Targets ID: 335271
  • Name: 1-[[4-[4-[[4-(4-chloro-N-methylanilino)quinol in-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N- (4-chlorophenyl)-N-methylquinolin-1-ium-4-ami ne dibromide
  • MW: 877.535 | Formula: C46H38Br2Cl2N4
  • H donors: 0 H acceptors: 0 LogP: 14.09 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)N(c1cc[n+](c2c1cccc2)Cc1ccc(cc1)c1ccc(cc1)C[n+]1ccc(c2c1cccc2)N(c1ccc(cc1)Cl)C)C.[Br-].[Br-]
  • InChi: 1S/C46H38Cl2N4.2BrH/c1-49(39-23-19-37(47)20-24-39)43-27-29-51(45-9-5-3-7-41(43)45)31-33-11-15-35(16-12-33)36-17-13-34(14-18-36)32-52-30-28-44(42-8-4-6-10-46(42)52)50(2)40-25-21-38(48)22-26-40;;/h3-30H,31-32H2,1-2H3;2*1H/q+2;;/p-2
  • InChiKey: DGBVSSXGHKAASQ-UHFFFAOYSA-L  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[[4-[4-[[4-(4-chloro-N-methyl-anilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methyl-quinolin-1-ium-4-amine dibromide
  • 1-[[4-[4-[[4-(4-chloro-N-methylanilino)-1-quinolin-1-iumyl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methyl-4-quinolin-1-iumamine dibromide
  • N-(4-chlorophenyl)-1-[[4-[4-[[4-[(4-chlorophenyl)-methyl-amino]quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-quinolin-1-ium-4-amine dibromide
  • [1-[4-[4-[[4-(4-chloro-N-methyl-anilino)quinolin-1-ium-1-yl]methyl]phenyl]benzyl]quinolin-1-ium-4-yl]-(4-chlorophenyl)-methyl-amine dibromide
  • N-(4-chlorophenyl)-1-[[4-[4-[[4-[(4-chlorophenyl)-methylamino]quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methylquinolin-1-ium-4-amine dibromide
  • N-(4-chlorophenyl)-1-[[4-[4-[[4-[(4-chlorophenyl)-methylamino]-1-quinolin-1-iumyl]methyl]phenyl]phenyl]methyl]-N-methyl-4-quinolin-1-iumamine dibromide
  • (4-chlorophenyl)-[1-[4-[4-[[4-[(4-chlorophenyl)-methyl-amino]quinolin-1-ium-1-yl]methyl]phenyl]benzyl]quinolin-1-ium-4-yl]-methyl-amine dibromide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens choline kinase alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00866 choline kinase [EC2.7.1.32], putative Get druggable targets OG5_127835 All targets in OG5_127835
Candida albicans likely choline kinase similar to S. cerevisiae CKI1 (YLR133W) Get druggable targets OG5_127835 All targets in OG5_127835
Plasmodium vivax choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Plasmodium yoelii choline kinase GmCK2p-like protein, putative Get druggable targets OG5_127835 All targets in OG5_127835
Cryptosporidium parvum putative choline kinase Get druggable targets OG5_127835 All targets in OG5_127835
Theileria parva choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Toxoplasma gondii phosphotransferase enzyme family protein Get druggable targets OG5_127835 All targets in OG5_127835
Echinococcus multilocularis choline:ethanolamine kinase Get druggable targets OG5_127835 All targets in OG5_127835
Brugia malayi Choline/ethanolamine kinase family protein Get druggable targets OG5_127835 All targets in OG5_127835
Plasmodium knowlesi choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Theileria parva choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Cryptosporidium hominis choline kinase GmCK2p-like protein Get druggable targets OG5_127835 All targets in OG5_127835
Theileria parva choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Theileria parva choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Plasmodium falciparum choline kinase Get druggable targets OG5_127835 All targets in OG5_127835
Loa Loa (eye worm) choline/ethanolamine kinase Get druggable targets OG5_127835 All targets in OG5_127835
Echinococcus granulosus choline:ethanolamine kinase Get druggable targets OG5_127835 All targets in OG5_127835
Neospora caninum choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Plasmodium berghei choline kinase Get druggable targets OG5_127835 All targets in OG5_127835
Theileria parva choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei choline/ethanolamine kinase choline kinase alpha 457 aa 474 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0098 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0098 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0098 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0098 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0098 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0098 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0098 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0098 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0098 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0098 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0098 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0098 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0098 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0098 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0098 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0098 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0098 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0098 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0098 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0098 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0098 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0098 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0098 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0098 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0098 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0098 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0098 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0098 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0098 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0098 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0098 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0098 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0098 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0098 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0098 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0098 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0098 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0098 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0098 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0098 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0098 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0098 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0098 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0098 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0098 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0098 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0098 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0098 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0098 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0098 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0098 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0098 0.5 0.5
Brugia malayi steroid hormone receptor 0.0098 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0098 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0098 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0098 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0098 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0098 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0098 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0098 0.5 0.5
Onchocerca volvulus 0.0098 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0098 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0098 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.2 uM In vitro antiproliferative effect of the compound in ras-transformed HT 29 cells ChEMBL. 15857141
IC50 (functional) = 1.2 uM In vitro antiproliferative effect of the compound in ras-transformed HT 29 cells ChEMBL. 15857141
IC50 (binding) = 2 uM Ex vivo inhibitory concentration against human choline kinase ChEMBL. 15857141
IC50 (binding) = 2 uM Ex vivo inhibitory concentration against human choline kinase ChEMBL. 15857141
IC50 (functional) = 2.4 uM Cytotoxicity against human MDA-MB-468 cells after 72 hrs by MTT assay ChEMBL. 26700752

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15857141

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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