Detailed information for compound 336149

Basic information

Technical information
  • TDR Targets ID: 336149
  • Name: 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(N-methylan ilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl ]phenyl]methyl]-N-methyl-N-phenylquinolin-1-i um-4-amine dibromide
  • MW: 905.588 | Formula: C48H42Br2Cl2N4
  • H donors: 0 H acceptors: 0 LogP: 14.68 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc2c(c1)[n+](ccc2N(c1ccccc1)C)Cc1ccc(cc1)CCc1ccc(cc1)C[n+]1ccc(c2c1cc(Cl)cc2)N(c1ccccc1)C.[Br-].[Br-]
  • InChi: 1S/C48H42Cl2N4.2BrH/c1-51(41-9-5-3-6-10-41)45-27-29-53(47-31-39(49)23-25-43(45)47)33-37-19-15-35(16-20-37)13-14-36-17-21-38(22-18-36)34-54-30-28-46(44-26-24-40(50)32-48(44)54)52(2)42-11-7-4-8-12-42;;/h3-12,15-32H,13-14,33-34H2,1-2H3;2*1H/q+2;;/p-2
  • InChiKey: CHARTEBAXLGGDS-UHFFFAOYSA-L  


Substructure search Similarity search

Network

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Synonyms

  • 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-methyl-N-phenyl-quinolin-1-ium-4-amine dibromide
  • 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(N-methylanilino)-1-quinolin-1-iumyl]methyl]phenyl]ethyl]phenyl]methyl]-N-methyl-N-phenyl-4-quinolin-1-iumamine dibromide
  • 7-chloro-1-[[4-[2-[4-[[7-chloro-4-[methyl(phenyl)amino]quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-methyl-N-phenyl-quinolin-1-ium-4-amine dibromide
  • [7-chloro-1-[4-[2-[4-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]benzyl]quinolin-1-ium-4-yl]-methyl-phenyl-amine dibromide
  • 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(methyl-phenylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-methyl-N-phenylquinolin-1-ium-4-amine dibromide
  • 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(methyl-phenyl-amino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-methyl-N-phenyl-quinolin-1-ium-4-amine dibromide
  • 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(methyl-phenylamino)-1-quinolin-1-iumyl]methyl]phenyl]ethyl]phenyl]methyl]-N-methyl-N-phenyl-4-quinolin-1-iumamine dibromide
  • [7-chloro-1-[4-[2-[4-[[7-chloro-4-(methyl-phenyl-amino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]benzyl]quinolin-1-ium-4-yl]-methyl-phenyl-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
Brugia malayi Choline/ethanolamine kinase family 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
Plasmodium vivax 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 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
Theileria parva choline kinase, 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
Echinococcus multilocularis choline:ethanolamine kinase 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
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
Theileria parva choline kinase, putative 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
Loa Loa (eye worm) choline/ethanolamine 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
Plasmodium yoelii choline kinase GmCK2p-like protein, 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
Cryptosporidium hominis choline kinase GmCK2p-like 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
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0044 0.2329 1
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0035 0.1264 0.3443
Brugia malayi Choline/ethanolamine kinase family protein 0.0049 0.2929 0.2929
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0044 0.2329 0.1388
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0035 0.1264 0.4509
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0044 0.2329 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0044 0.2329 1
Schistosoma mansoni ATPase 0.0044 0.2329 0.1219
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0093 0.829 0.829
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0044 0.2329 0.1388
Trypanosoma brucei calcium-translocating P-type ATPase 0.0035 0.1264 0.4509
Leishmania major P-type ATPase, putative 0.0035 0.1264 0.4509
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0044 0.2329 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0044 0.2329 1
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0044 0.2329 0.7636
Echinococcus granulosus choline:ethanolamine kinase 0.0049 0.2929 0.2171
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0098 0.8935 0.8781
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0044 0.2329 0.7636
Loa Loa (eye worm) hypothetical protein 0.0079 0.6607 0.6607
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0035 0.1264 0.4509
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0035 0.1264 0.4509
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0107 1 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0044 0.2329 1
Loa Loa (eye worm) choline/ethanolamine kinase 0.0049 0.2929 0.2929
Leishmania major calcium-transporting ATPase, putative 0.0035 0.1264 0.4509
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0044 0.2329 0.1388
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0035 0.1264 0.1264
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0044 0.2329 1
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.003 0.0618 0.5
Loa Loa (eye worm) E1-E2 ATPase 0.0028 0.0389 0.0389
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0044 0.2329 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0044 0.2329 1
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0044 0.2329 0.6394
Onchocerca volvulus 0.0107 1 0.5
Toxoplasma gondii phosphotransferase enzyme family protein 0.0049 0.2929 1
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0044 0.2329 0.1388
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0044 0.2329 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.2329 0.2329
Leishmania major calcium motive p-type ATPase, putative 0.0035 0.1264 0.4509
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0044 0.2329 1
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0098 0.8935 1
Leishmania major calcium-translocating P-type ATPase 0.0044 0.2329 1
Plasmodium falciparum choline kinase 0.0049 0.2929 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0035 0.1264 0.4509
Trichomonas vaginalis cation-transporting ATPase, putative 0.0044 0.2329 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.4667 0.4667
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0044 0.2329 0.1388
Schistosoma mansoni ATPase 0.0044 0.2329 0.1219
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0044 0.2329 1
Plasmodium vivax choline kinase, putative 0.0049 0.2929 1
Echinococcus multilocularis choline:ethanolamine kinase 0.0049 0.2929 0.2171
Loa Loa (eye worm) hypothetical protein 0.0077 0.635 0.635
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0044 0.2329 0.1388
Toxoplasma gondii P-type ATPase4, putative 0.0044 0.2329 0.7636
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0044 0.2329 0.1823
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0044 0.2329 1
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0044 0.2329 1
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0098 0.8935 1
Trichomonas vaginalis cation-transporting ATPase, putative 0.0044 0.2329 1
Echinococcus granulosus Na:K ATPase alpha subunit 0.0098 0.8935 1
Loa Loa (eye worm) hypothetical protein 0.0107 1 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0044 0.2329 1
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0044 0.2329 1
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0107 1 1
Brugia malayi E1-E2 ATPase family protein 0.0028 0.0389 0.0389
Trichomonas vaginalis cation-transporting ATPase, putative 0.0044 0.2329 1
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0107 1 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0044 0.2329 1
Brugia malayi Membrane calcium atpase protein 3 0.0035 0.1264 0.1264
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0093 0.829 0.829
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0044 0.2329 0.1388
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0093 0.829 0.5
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0044 0.2329 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.5 uM In vitro antiproliferative effect of the compound in ras-transformed HT 29 cells ChEMBL. 15857141
IC50 (functional) = 0.5 uM In vitro antiproliferative effect of the compound in ras-transformed HT 29 cells ChEMBL. 15857141
IC50 (binding) = 3.5 uM Ex vivo inhibitory concentration against human choline kinase ChEMBL. 15857141
IC50 (binding) = 3.5 uM Ex vivo inhibitory concentration against human choline kinase ChEMBL. 15857141

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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