Detailed information for compound 281048

Basic information

Technical information
  • TDR Targets ID: 281048
  • Name: 1-[[4-[2-[4-[[4-[bis(prop-2-enyl)amino]pyridi n-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methy l]-N,N-bis(prop-2-enyl)pyridin-1-ium-4-amine dibromide
  • MW: 716.591 | Formula: C38H44Br2N4
  • H donors: 0 H acceptors: 0 LogP: 10.21 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCN(c1cc[n+](cc1)Cc1ccc(cc1)CCc1ccc(cc1)C[n+]1ccc(cc1)N(CC=C)CC=C)CC=C.[Br-].[Br-]
  • InChi: 1S/C38H44N4.2BrH/c1-5-23-41(24-6-2)37-19-27-39(28-20-37)31-35-15-11-33(12-16-35)9-10-34-13-17-36(18-14-34)32-40-29-21-38(22-30-40)42(25-7-3)26-8-4;;/h5-8,11-22,27-30H,1-4,9-10,23-26,31-32H2;2*1H/q+2;;/p-2
  • InChiKey: VYEUBUTUSWMBNI-UHFFFAOYSA-L  


Substructure search Similarity search

Network

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Synonyms

  • N,N-diallyl-1-[[4-[2-[4-[[4-(diallylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-amine dibromide
  • N,N-diallyl-1-[[4-[2-[4-[[4-(diallylamino)-1-pyridin-1-iumyl]methyl]phenyl]ethyl]phenyl]methyl]-4-pyridin-1-iumamine dibromide
  • diallyl-[1-[4-[2-[4-[[4-(diallylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]benzyl]pyridin-1-ium-4-yl]amine dibromide
  • 1-[[4-[2-[4-[[4-(di(prop-2-enyl)amino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-di(prop-2-enyl)pyridin-1-ium-4-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
Echinococcus granulosus choline:ethanolamine 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
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
Plasmodium knowlesi choline kinase, putative 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
Candida albicans likely choline kinase similar to S. cerevisiae CKI1 (YLR133W) 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 berghei choline kinase 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
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
Brugia malayi Choline/ethanolamine kinase family protein 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
Toxoplasma gondii phosphotransferase enzyme family protein 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
Schistosoma japonicum ko:K00866 choline kinase [EC2.7.1.32], putative 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
Neospora caninum 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
Echinococcus granulosus lamin dm0 0.0028 0.2772 0.2772
Echinococcus multilocularis lamin dm0 0.0028 0.2772 0.2772
Echinococcus granulosus lamin 0.0028 0.2772 0.2772
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.2772 0.2772
Onchocerca volvulus 0.0028 0.2772 0.5
Loa Loa (eye worm) RNA binding protein 0.0065 1 1
Echinococcus multilocularis musashi 0.0028 0.2772 0.2772
Plasmodium falciparum choline kinase 0.0049 0.6928 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.2772 0.2561
Brugia malayi TAR-binding protein 0.0065 1 1
Loa Loa (eye worm) choline/ethanolamine kinase 0.0049 0.6928 0.6928
Toxoplasma gondii phosphotransferase enzyme family protein 0.0049 0.6928 0.5
Plasmodium vivax choline kinase, putative 0.0049 0.6928 0.5
Echinococcus granulosus choline:ethanolamine kinase 0.0049 0.6928 0.6928
Echinococcus multilocularis choline:ethanolamine kinase 0.0049 0.6928 0.6928
Loa Loa (eye worm) hypothetical protein 0.0027 0.2674 0.2674
Schistosoma mansoni tar DNA-binding protein 0.0065 1 1
Onchocerca volvulus 0.0028 0.2772 0.5
Echinococcus granulosus intermediate filament protein 0.0028 0.2772 0.2772
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0285 0.0285
Echinococcus multilocularis lamin 0.0028 0.2772 0.2772
Loa Loa (eye worm) TAR-binding protein 0.0065 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.2772 0.2772
Echinococcus multilocularis tar DNA binding protein 0.0065 1 1
Schistosoma mansoni tar DNA-binding protein 0.0065 1 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.2772 0.2772
Schistosoma mansoni tar DNA-binding protein 0.0065 1 1
Brugia malayi Choline/ethanolamine kinase family protein 0.0049 0.6928 0.6838
Schistosoma mansoni tar DNA-binding protein 0.0065 1 1
Brugia malayi intermediate filament protein 0.0028 0.2772 0.2561
Schistosoma mansoni tar DNA-binding protein 0.0065 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0065 1 1
Echinococcus granulosus tar DNA binding protein 0.0065 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.55 uM Compound was tested in vitro for antiproliferative activity against human HT-29 cell line ChEMBL. 10782682
IC50 (functional) = 0.55 uM Compound was tested in vitro for antiproliferative activity against human HT-29 cell line ChEMBL. 10782682
IC50 (binding) = 17 uM Compound was tested ex vivo for inhibition against purified choline kinase obtained from yeast ChEMBL. 10782682
IC50 (binding) = 17 uM Compound was tested ex vivo for inhibition against purified choline kinase obtained from yeast ChEMBL. 10782682

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10782682

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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