Detailed information for compound 281897

Basic information

Technical information
  • TDR Targets ID: 281897
  • Name: 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium- 1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-d imethylpyridin-1-ium-4-amine dibromide
  • MW: 612.442 | Formula: C30H36Br2N4
  • H donors: 0 H acceptors: 0 LogP: 7.64 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(c1cc[n+](cc1)Cc1ccc(cc1)CCc1ccc(cc1)C[n+]1ccc(cc1)N(C)C)C.[Br-].[Br-]
  • InChi: 1S/C30H36N4.2BrH/c1-31(2)29-15-19-33(20-16-29)23-27-11-7-25(8-12-27)5-6-26-9-13-28(14-10-26)24-34-21-17-30(18-22-34)32(3)4;;/h7-22H,5-6,23-24H2,1-4H3;2*1H/q+2;;/p-2
  • InChiKey: YRJUBNPQVCFUBR-UHFFFAOYSA-L  


Substructure search Similarity search

Network

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Synonyms

  • 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethyl-pyridin-1-ium-4-amine dibromide
  • 1-[[4-[2-[4-[[4-(dimethylamino)-1-pyridin-1-iumyl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethyl-4-pyridin-1-iumamine dibromide
  • [1-[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]benzyl]pyridin-1-ium-4-yl]-dimethyl-amine dibromide
  • 1-[[4-[2-[4-[(4-dimethylaminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
  • 1-[[4-[2-[4-[(4-dimethylaminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethyl-pyridin-1-ium-4-amine dibromide
  • 1-[[4-[2-[4-[(4-dimethylamino-1-pyridin-1-iumyl)methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethyl-4-pyridin-1-iumamine dibromide
  • [1-[4-[2-[4-[(4-dimethylaminopyridin-1-ium-1-yl)methyl]phenyl]ethyl]benzyl]pyridin-1-ium-4-yl]-dimethyl-amine dibromide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens choline kinase alpha Starlite/ChEMBL References
Equus caballus Butyrylcholinesterase Starlite/ChEMBL References
Bos taurus Acetylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis choline:ethanolamine kinase Get druggable targets OG5_127835 All targets in OG5_127835
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
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
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Plasmodium yoelii choline kinase GmCK2p-like protein, 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
Echinococcus granulosus choline:ethanolamine kinase Get druggable targets OG5_127835 All targets in OG5_127835
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Toxoplasma gondii phosphotransferase enzyme family protein 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
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 berghei choline kinase Get druggable targets OG5_127835 All targets in OG5_127835
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
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
Loa Loa (eye worm) choline/ethanolamine 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
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Plasmodium falciparum 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Theileria parva choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
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
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   613 aa 564 aa 30.3 %
Onchocerca volvulus Acetylcholinesterase   613 aa 565 aa 26.0 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   613 aa 534 aa 23.2 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   613 aa 627 aa 34.0 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   613 aa 561 aa 24.6 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   613 aa 527 aa 32.3 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   613 aa 627 aa 33.8 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   613 aa 572 aa 41.6 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   613 aa 569 aa 31.3 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   613 aa 573 aa 26.5 %
Schistosoma mansoni gliotactin Butyrylcholinesterase   602 aa 587 aa 28.1 %
Trypanosoma brucei choline/ethanolamine kinase choline kinase alpha 457 aa 474 aa 22.1 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   613 aa 511 aa 39.9 %
Onchocerca volvulus Acetylcholinesterase   613 aa 613 aa 26.8 %
Echinococcus granulosus neuroligin Butyrylcholinesterase   602 aa 492 aa 24.2 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   613 aa 491 aa 26.7 %
Onchocerca volvulus Acetylcholinesterase   613 aa 552 aa 31.3 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   613 aa 601 aa 23.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0416 0.0418 0.0418
Schistosoma mansoni serine/threonine protein kinase 0.0416 0.0418 0.0418
Trichomonas vaginalis AGC family protein kinase 0.0416 0.0418 1
Loa Loa (eye worm) AGC/PKN protein kinase 0.0416 0.0418 0.0418
Echinococcus granulosus protein kinase c iota type 0.0798 0.2783 0.2783
Echinococcus multilocularis serine threonine protein kinase 0.1277 0.5755 0.5755
Entamoeba histolytica protein kinase, putative 0.0416 0.0418 0.0775
Brugia malayi Protein kinase domain containing protein 0.0416 0.0418 0.0418
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0416 0.0418 0.0418
Plasmodium falciparum cAMP-dependent protein kinase catalytic subunit 0.0349 0 0.5
Entamoeba histolytica protein kinase, putative 0.0416 0.0418 0.0775
Echinococcus granulosus serine:threonine protein kinase N2 0.1219 0.5398 0.5398
Leishmania major protein kinase A catalytic subunit isoform 2 0.0349 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0416 0.0418 1
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 1 0.0349 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0416 0.0418 0.0418
Schistosoma mansoni serine/threonine protein kinase 0.1962 1 1
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0416 0.0418 0.0418
Schistosoma mansoni serine/threonine protein kinase 0.0416 0.0418 0.0418
Echinococcus granulosus Protein kinase C brain isozyme 0.1569 0.7561 0.7561
Schistosoma mansoni serine/threonine kinase 0.0416 0.0418 0.0418
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0416 0.0418 0.0418
Brugia malayi protein kinase C3,putative 0.0394 0.0283 0.0283
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0349 0 0.5
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0874 0.3256 0.3256
Schistosoma mansoni serine/threonine protein kinase 0.1569 0.7561 0.7561
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0416 0.0418 0.0418
Entamoeba histolytica protein kinase, putative 0.0416 0.0418 0.0775
Trichomonas vaginalis AGC family protein kinase 0.0416 0.0418 1
Brugia malayi Protein kinase domain containing protein 0.0416 0.0418 0.0418
Entamoeba histolytica PH domain containing protein kinase, putative 0.1219 0.5398 1
Echinococcus granulosus RNA directed DNA polymerase 0.0813 0.288 0.288
Brugia malayi p70 ribosomal S6 kinase beta 0.0416 0.0418 0.0418
Plasmodium vivax cAMP-dependent protein kinase catalytic subunit, putative 0.0349 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0995 0.4005 0.4005
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0403 0.0339 0.8106
Loa Loa (eye worm) hypothetical protein 0.0995 0.4005 0.4005
Trichomonas vaginalis AGC family protein kinase 0.0416 0.0418 1
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 2 0.0349 0 0.5
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0416 0.0418 0.0418
Brugia malayi Protein kinase c protein 2 0.1165 0.5062 0.5062
Trichomonas vaginalis AGC family protein kinase 0.0416 0.0418 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.1569 0.7561 0.7561
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0416 0.0418 0.0418
Loa Loa (eye worm) AGC/AKT protein kinase 0.0416 0.0418 0.0418
Echinococcus granulosus NDR protein kinase 0.0416 0.0418 0.0418
Echinococcus granulosus protein kinase c epsilon type 0.1962 1 1
Loa Loa (eye worm) hypothetical protein 0.0813 0.288 0.288
Echinococcus multilocularis RNA directed DNA polymerase 0.0813 0.288 0.288
Loa Loa (eye worm) hypothetical protein 0.0995 0.4005 0.4005
Loa Loa (eye worm) hypothetical protein 0.1286 0.5811 0.5811
Trichomonas vaginalis AGC family protein kinase 0.0416 0.0418 1
Echinococcus granulosus serine:threonine protein kinase N2 0.0416 0.0418 0.0418
Trypanosoma brucei rac serine-threonine kinase, putative 0.0416 0.0418 1
Trichomonas vaginalis AGC family protein kinase 0.0416 0.0418 1
Leishmania major protein kinase A catalytic subunit 0.0349 0 0.5
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0416 0.0418 0.0418
Brugia malayi Protein kinase domain containing protein 0.0416 0.0418 0.0418
Schistosoma mansoni atypical protein kinase C 0.0804 0.2824 0.2824
Schistosoma mansoni serine/threonine protein kinase 0.1569 0.7561 0.7561
Leishmania major protein kinase A catalytic subunit isoform 1 0.0349 0 0.5
Onchocerca volvulus 0.0995 0.4005 0.5
Giardia lamblia Kinase, AGC PKA 0.0349 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0416 0.0418 1
Toxoplasma gondii AGC kinase 0.0416 0.0418 1
Loa Loa (eye worm) hypothetical protein 0.1411 0.6584 0.6584
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0349 0 0.5
Echinococcus multilocularis serine:threonine protein kinase 38 0.0416 0.0418 0.0418
Entamoeba histolytica protein kinase, putative 0.0416 0.0418 0.0775
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0813 0.288 0.288
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.1962 1 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0416 0.0418 0.0418
Loa Loa (eye worm) hypothetical protein 0.1105 0.4686 0.4686
Loa Loa (eye worm) AGC/NDR protein kinase 0.0416 0.0418 0.0418
Trichomonas vaginalis AGC family protein kinase 0.0416 0.0418 1
Schistosoma mansoni serine/threonine protein kinase 0.0416 0.0418 0.0418
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0416 0.0418 0.0418
Trichomonas vaginalis AGC family protein kinase 0.0416 0.0418 1
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0401 0.0324 0.0324
Echinococcus multilocularis protein kinase c iota type 0.0798 0.2783 0.2783
Echinococcus granulosus protein kinase C gamma type 0.1277 0.5755 0.5755
Echinococcus multilocularis protein kinase c epsilon type 0.1962 1 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.1623 0.7897 0.7897
Brugia malayi Hr1 repeat family protein 0.0416 0.0418 0.0418
Echinococcus multilocularis serine:threonine protein kinase N2 0.0416 0.0418 0.0418
Trichomonas vaginalis AGC family protein kinase 0.0416 0.0418 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.628 uM Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay ChEMBL. 21417225
IC50 (binding) = 1.36 uM Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay ChEMBL. 21417225
IC50 (functional) = 2 uM Compound was tested in vitro for antiproliferative activity against human HT-29 cell line ChEMBL. 10782682
IC50 (functional) = 2 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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