Detailed information for compound 329715

Basic information

Technical information
  • TDR Targets ID: 329715
  • Name: 1-[[3-[[4-(3,5-dichloro-N-methylanilino)pyrid in-1-ium-1-yl]methyl]phenyl]methyl]-N-(3,5-di chlorophenyl)-N-methylpyridin-1-ium-4-amine d ibromide
  • MW: 770.212 | Formula: C32H28Br2Cl4N4
  • H donors: 0 H acceptors: 0 LogP: 11.05 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(c1cc(Cl)cc(c1)Cl)c1cc[n+](cc1)Cc1cccc(c1)C[n+]1ccc(cc1)N(c1cc(Cl)cc(c1)Cl)C.[Br-].[Br-]
  • InChi: 1S/C32H28Cl4N4.2BrH/c1-37(31-17-25(33)15-26(34)18-31)29-6-10-39(11-7-29)21-23-4-3-5-24(14-23)22-40-12-8-30(9-13-40)38(2)32-19-27(35)16-28(36)20-32;;/h3-20H,21-22H2,1-2H3;2*1H/q+2;;/p-2
  • InChiKey: UBMSMRDODVKTDG-UHFFFAOYSA-L  


Substructure search Similarity search

Network

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Synonyms

  • 1-[[3-[[4-(3,5-dichloro-N-methyl-anilino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-(3,5-dichlorophenyl)-N-methyl-pyridin-1-ium-4-amine dibromide
  • 1-[[3-[[4-(3,5-dichloro-N-methylanilino)-1-pyridin-1-iumyl]methyl]phenyl]methyl]-N-(3,5-dichlorophenyl)-N-methyl-4-pyridin-1-iumamine dibromide
  • N-(3,5-dichlorophenyl)-1-[[3-[[4-[(3,5-dichlorophenyl)-methyl-amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-methyl-pyridin-1-ium-4-amine dibromide
  • [1-[3-[[4-(3,5-dichloro-N-methyl-anilino)pyridin-1-ium-1-yl]methyl]benzyl]pyridin-1-ium-4-yl]-(3,5-dichlorophenyl)-methyl-amine dibromide
  • N-(3,5-dichlorophenyl)-1-[[3-[[4-[(3,5-dichlorophenyl)-methylamino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-methylpyridin-1-ium-4-amine dibromide
  • N-(3,5-dichlorophenyl)-1-[[3-[[4-[(3,5-dichlorophenyl)-methylamino]-1-pyridin-1-iumyl]methyl]phenyl]methyl]-N-methyl-4-pyridin-1-iumamine dibromide
  • (3,5-dichlorophenyl)-[1-[3-[[4-[(3,5-dichlorophenyl)-methyl-amino]pyridin-1-ium-1-yl]methyl]benzyl]pyridin-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
Plasmodium knowlesi 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
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
Theileria parva choline kinase, putative 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
Echinococcus multilocularis choline:ethanolamine kinase Get druggable targets OG5_127835 All targets in OG5_127835
Plasmodium falciparum choline kinase 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
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
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 yoelii choline kinase GmCK2p-like protein, putative 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
Cryptosporidium hominis choline kinase GmCK2p-like protein 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
Theileria parva choline kinase, putative 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
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
Onchocerca volvulus Peroxidase homolog 0.024 1 1
Loa Loa (eye worm) animal heme peroxidase 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.024 1 1
Brugia malayi Animal haem peroxidase family protein 0.024 1 1
Giardia lamblia High cysteine protein 0.0078 0 0.5
Onchocerca volvulus 0.024 1 1
Brugia malayi Carboxylesterase family protein 0.0164 0.5289 0.5289
Brugia malayi Carboxylesterase family protein 0.0164 0.5289 0.5289
Onchocerca volvulus Peroxidasin homolog 0.024 1 1
Echinococcus granulosus acetylcholinesterase 0.0164 0.5289 0.5289
Onchocerca volvulus Peroxidasin homolog 0.024 1 1
Brugia malayi Blistered cuticle protein 3 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.5289 0.5289
Loa Loa (eye worm) carboxylesterase 0.0164 0.5289 0.5289
Brugia malayi Animal haem peroxidase family protein 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Brugia malayi Animal haem peroxidase family protein 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Echinococcus multilocularis acetylcholinesterase 0.0164 0.5289 0.5289
Loa Loa (eye worm) animal heme peroxidase 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Loa Loa (eye worm) animal heme peroxidase 0.024 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.024 1 1
Onchocerca volvulus Dual oxidase homolog 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Brugia malayi Peroxidasin 0.024 1 1
Onchocerca volvulus Peroxidase homolog 0.024 1 1
Echinococcus granulosus peroxidasin 0.024 1 1
Brugia malayi Animal haem peroxidase family protein 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.5289 0.5289
Echinococcus granulosus acetylcholinesterase 0.0164 0.5289 0.5289
Onchocerca volvulus 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Onchocerca volvulus 0.024 1 1
Toxoplasma gondii EGF family domain-containing protein 0.0078 0 0.5
Brugia malayi Animal haem peroxidase family protein 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.5289 0.5289
Loa Loa (eye worm) hypothetical protein 0.0164 0.5289 0.5289
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Echinococcus granulosus carboxylesterase 5A 0.0164 0.5289 0.5289
Loa Loa (eye worm) animal heme peroxidase 0.024 1 1
Echinococcus multilocularis acetylcholinesterase 0.0164 0.5289 0.5289
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Schistosoma mansoni peroxidasin 0.024 1 1
Schistosoma mansoni peroxidasin 0.024 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.5289 0.5289
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Echinococcus multilocularis peroxidasin 0.024 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4 uM Antiproliferative activity was determined using HT-29 human colon cancer cell line ChEMBL. 15481981
IC50 (functional) = 4 uM Antiproliferative activity was determined using HT-29 human colon cancer cell line ChEMBL. 15481981
IC50 (binding) = 8.4 uM Inhibitory activity against human choline kinase enzyme ChEMBL. 15481981
IC50 (binding) = 8.4 uM Inhibitory activity against human choline kinase enzyme ChEMBL. 15481981

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15481981

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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