Detailed information for compound 327643

Basic information

Technical information
  • TDR Targets ID: 327643
  • Name: 4-pyrrolidin-1-yl-1-[[3-[3-[(4-pyrrolidin-1-y lpyridin-1-ium-1-yl)methyl]phenyl]phenyl]meth yl]pyridin-1-ium dibromide
  • MW: 636.463 | Formula: C32H36Br2N4
  • H donors: 0 H acceptors: 0 LogP: 8.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: C1CCN(C1)c1cc[n+](cc1)Cc1cccc(c1)c1cccc(c1)C[n+]1ccc(cc1)N1CCCC1.[Br-].[Br-]
  • InChi: 1S/C32H36N4.2BrH/c1-2-16-35(15-1)31-11-19-33(20-12-31)25-27-7-5-9-29(23-27)30-10-6-8-28(24-30)26-34-21-13-32(14-22-34)36-17-3-4-18-36;;/h5-14,19-24H,1-4,15-18,25-26H2;2*1H/q+2;;/p-2
  • InChiKey: AVSVIYAWNUUMNJ-UHFFFAOYSA-L  


Substructure search Similarity search

Network

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Synonyms

  • 4-(1-pyrrolidinyl)-1-[[3-[3-[[4-(1-pyrrolidinyl)-1-pyridin-1-iumyl]methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
  • 4-pyrrolidino-1-[3-[3-[(4-pyrrolidinopyridin-1-ium-1-yl)methyl]phenyl]benzyl]pyridin-1-ium dibromide
  • 4-1-pyrrolidinyl-1-[[3-[3-[(4-1-pyrrolidinyl-1-pyridin-1-iumyl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
  • 4-pyrrolidin-1-yl-1-[3-[3-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]benzyl]pyridin-1-ium dibromide

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Cryptosporidium hominis choline kinase GmCK2p-like 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
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
Plasmodium yoelii choline kinase GmCK2p-like protein, 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
Echinococcus multilocularis acetylcholinesterase 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
Plasmodium falciparum choline kinase 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 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
Brugia malayi Carboxylesterase family protein 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
Theileria parva 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
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
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
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Candida albicans likely choline kinase similar to S. cerevisiae CKI1 (YLR133W) 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
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
Echinococcus granulosus choline:ethanolamine kinase Get druggable targets OG5_127835 All targets in OG5_127835
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
Neospora caninum choline kinase, putative 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
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   613 aa 561 aa 24.6 %
Onchocerca volvulus Acetylcholinesterase   613 aa 552 aa 31.3 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   613 aa 572 aa 41.6 %
Schistosoma mansoni gliotactin Butyrylcholinesterase   602 aa 587 aa 28.1 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   613 aa 564 aa 30.3 %
Onchocerca volvulus Acetylcholinesterase   613 aa 613 aa 26.8 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   613 aa 491 aa 26.7 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   613 aa 534 aa 23.2 %
Echinococcus granulosus neuroligin Butyrylcholinesterase   602 aa 492 aa 24.2 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   613 aa 627 aa 34.0 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   613 aa 627 aa 33.8 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   613 aa 569 aa 31.3 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   613 aa 527 aa 32.3 %
Trypanosoma brucei choline/ethanolamine kinase choline kinase alpha 457 aa 474 aa 22.1 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   613 aa 573 aa 26.5 %
Onchocerca volvulus Acetylcholinesterase   613 aa 565 aa 26.0 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   613 aa 601 aa 23.6 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   613 aa 511 aa 39.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0327 1 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0113 0.1958 0.1958
Giardia lamblia Alpha-tubulin 0.0201 0.5268 1
Trypanosoma brucei beta tubulin 0.0108 0.177 0.177
Brugia malayi Carboxylesterase family protein 0.0164 0.3861 0.3861
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0113 0.1958 0.0228
Echinococcus granulosus peroxisome assembly protein 26 0.0201 0.5268 0.425
Leishmania major alpha tubulin 0.0201 0.5268 0.425
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0113 0.1958 0.0228
Echinococcus granulosus tubulin alpha 3 chain 0.0201 0.5268 0.425
Loa Loa (eye worm) tubulin alpha chain 0.0201 0.5268 0.4628
Echinococcus multilocularis tubulin alpha chain 0.0201 0.5268 0.425
Trypanosoma brucei beta tubulin 0.0108 0.177 0.177
Treponema pallidum NADH oxidase 0.0113 0.1958 0.5
Plasmodium falciparum alpha tubulin 1 0.0201 0.5268 0.425
Trypanosoma brucei alpha tubulin 0.0201 0.5268 0.5268
Plasmodium vivax glutathione reductase, putative 0.0327 1 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0083 0.0826 0.0826
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0113 0.1958 0.0228
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0113 0.1958 0.1958
Brugia malayi Thioredoxin reductase 0.0327 1 1
Loa Loa (eye worm) tubulin beta chain 0.0108 0.177 0.0657
Trichomonas vaginalis tubulin gamma chain, putative 0.0108 0.177 0.336
Brugia malayi Tubulin beta-1 chain 0.0108 0.177 0.177
Echinococcus multilocularis peroxisome assembly protein 26 0.0201 0.5268 0.425
Giardia lamblia Alpha-tubulin 0.0201 0.5268 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0113 0.1958 0.5
Plasmodium vivax tubulin alpha chain, putative 0.0201 0.5268 0.425
Plasmodium vivax tubulin alpha chain, putative 0.0201 0.5268 0.425
Trichomonas vaginalis tubulin gamma chain, putative 0.0108 0.177 0.336
Plasmodium falciparum alpha tubulin 2 0.0201 0.5268 0.425
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0113 0.1958 0.0228
Loa Loa (eye worm) tubulin alpha-2 chain 0.0201 0.5268 0.4628
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0154 0.3498 0.2619
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0113 0.1958 0.0228
Plasmodium falciparum thioredoxin reductase 0.0327 1 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0113 0.1958 0.0228
Echinococcus granulosus Tubulin alpha 1 chain 0.0201 0.5268 0.425
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0201 0.5268 1
Echinococcus multilocularis tubulin alpha chain 0.0201 0.5268 0.425
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0113 0.1958 0.5
Plasmodium falciparum thioredoxin reductase 0.0113 0.1958 0.0228
Leishmania major alpha tubulin 0.0201 0.5268 0.425
Echinococcus multilocularis Tubulin alpha 1 chain 0.0201 0.5268 0.425
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0113 0.1958 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0201 0.5268 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.3861 0.2541
Brugia malayi tubulin alpha chain - mouse 0.0201 0.5268 0.5268
Brugia malayi alpha-tubulin 0.0201 0.5268 0.5268
Trichomonas vaginalis tubulin epsilon chain, putative 0.0108 0.177 0.336
Echinococcus multilocularis acetylcholinesterase 0.0164 0.3861 0.2541
Leishmania major alpha tubulin 0.0201 0.5268 0.425
Echinococcus multilocularis acetylcholinesterase 0.0164 0.3861 0.2541
Trypanosoma brucei epsilon tubulin 0.0108 0.177 0.177
Echinococcus granulosus tubulin alpha 1C chain 0.0201 0.5268 0.425
Trichomonas vaginalis tubulin epsilon chain, putative 0.0201 0.5268 1
Loa Loa (eye worm) carboxylesterase 0.0164 0.3861 0.3031
Trypanosoma cruzi alpha tubulin, putative 0.0201 0.5268 0.425
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0113 0.1958 0.0228
Echinococcus granulosus acetylcholinesterase 0.0164 0.3861 0.2541
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0113 0.1958 0.0228
Trichomonas vaginalis tubulin beta chain, putative 0.0201 0.5268 1
Trypanosoma brucei beta tubulin 0.0108 0.177 0.177
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0113 0.1958 0.0228
Trichomonas vaginalis tubulin beta chain, putative 0.0201 0.5268 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0108 0.177 0.0657
Brugia malayi tubulin alpha-2 chain 0.0201 0.5268 0.5268
Leishmania major trypanothione reductase 0.0327 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0113 0.1958 0.0228
Echinococcus multilocularis tubulin alpha 1C chain 0.0201 0.5268 0.425
Giardia lamblia NADH oxidase lateral transfer candidate 0.0113 0.1958 0.0537
Brugia malayi Tubulin alpha chain 0.0201 0.5268 0.5268
Trichomonas vaginalis mercuric reductase, putative 0.0113 0.1958 0.3717
Trichomonas vaginalis tubulin beta chain, putative 0.0108 0.177 0.336
Echinococcus multilocularis tubulin alpha chain 0.0201 0.5268 0.425
Toxoplasma gondii alpha tubulin TUBA1 0.0201 0.5268 0.425
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0113 0.1958 0.0228
Trichomonas vaginalis tubulin beta chain, putative 0.0201 0.5268 1
Loa Loa (eye worm) hypothetical protein 0.0201 0.5268 0.4628
Plasmodium vivax thioredoxin reductase, putative 0.0327 1 1
Echinococcus granulosus tubulin alpha 1C chain 0.0201 0.5268 0.425
Brugia malayi Tubulin alpha-2 chain 0.0201 0.5268 0.5268
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.3861 0.2541
Leishmania major alpha tubulin 0.0201 0.5268 0.425
Schistosoma mansoni alpha tubulin 0.0201 0.5268 0.425
Loa Loa (eye worm) hypothetical protein 0.0164 0.3861 0.3031
Trypanosoma brucei alpha tubulin 0.0201 0.5268 0.5268
Echinococcus granulosus tubulin alpha chain 0.0201 0.5268 0.425
Trichomonas vaginalis tubulin alpha chain, putative 0.0108 0.177 0.336
Trypanosoma cruzi trypanothione reductase, putative 0.0113 0.1958 0.0228
Trypanosoma brucei beta tubulin 0.0108 0.177 0.177
Echinococcus multilocularis tubulin alpha chain 0.0201 0.5268 0.425
Onchocerca volvulus 0.0061 0 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0113 0.1958 0.0228
Trypanosoma brucei beta tubulin 0.0108 0.177 0.177
Echinococcus granulosus alpha tubulin 0.0201 0.5268 0.425
Loa Loa (eye worm) tubulin alpha-3 chain 0.014 0.2961 0.2009
Schistosoma mansoni alpha tubulin 0.0201 0.5268 0.425
Leishmania major alpha tubulin 0.0201 0.5268 0.425
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0154 0.3498 0.664
Echinococcus multilocularis tubulin subunit TubB 0.0201 0.5268 0.425
Echinococcus granulosus tubulin alpha chain 0.0201 0.5268 0.425
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0113 0.1958 0.1958
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0113 0.1958 0.5
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0083 0.0826 0.0826
Echinococcus granulosus tubulin alpha chain 0.0201 0.5268 0.425
Leishmania major alpha tubulin 0.0201 0.5268 0.425
Toxoplasma gondii thioredoxin reductase 0.0327 1 1
Echinococcus granulosus tubulin subunit TubB 0.0201 0.5268 0.425
Echinococcus multilocularis tubulin alpha 3 chain 0.0201 0.5268 0.425
Brugia malayi Tubulin gamma chain 0.0108 0.177 0.177
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0113 0.1958 0.0228
Trichomonas vaginalis glutathione reductase, putative 0.0113 0.1958 0.3717
Trypanosoma brucei epsilon tubulin 0.0108 0.177 0.177
Schistosoma mansoni tubulin subunit alpha 0.0201 0.5268 0.425
Loa Loa (eye worm) beta-tubulin 0.0108 0.177 0.0657
Leishmania major alpha tubulin 0.0201 0.5268 0.425
Trypanosoma brucei alpha tubulin 0.0201 0.5268 0.5268
Brugia malayi Carboxylesterase family protein 0.0164 0.3861 0.3861
Echinococcus multilocularis tubulin alpha chain 0.0201 0.5268 0.425
Trypanosoma brucei alpha tubulin 0.0201 0.5268 0.5268
Loa Loa (eye worm) tubulin alpha 2 0.0154 0.3498 0.2619
Loa Loa (eye worm) tubulin beta-1 chain 0.0108 0.177 0.0657
Plasmodium falciparum glutathione reductase 0.0113 0.1958 0.0228
Echinococcus multilocularis Tubulin alpha 1 chain 0.0201 0.5268 0.425
Loa Loa (eye worm) tubulin beta-2A chain 0.0108 0.177 0.0657
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0113 0.1958 0.0228
Echinococcus multilocularis tubulin alpha 3 chain 0.0201 0.5268 0.425
Entamoeba histolytica tubulin alpha-1 chain 0.0201 0.5268 1
Loa Loa (eye worm) BEN-1 protein 0.0108 0.177 0.0657
Echinococcus granulosus tubulin alpha 3 chain 0.0201 0.5268 0.425
Leishmania major alpha tubulin 0.0201 0.5268 0.425
Toxoplasma gondii NADPH-glutathione reductase 0.0113 0.1958 0.0228
Trichomonas vaginalis tubulin gamma chain, putative 0.0108 0.177 0.336
Echinococcus multilocularis thioredoxin glutathione reductase 0.0327 1 1
Loa Loa (eye worm) tubulin gamma chain 0.0108 0.177 0.0657
Loa Loa (eye worm) tubulin alpha 2 0.0154 0.3498 0.2619
Echinococcus granulosus Tubulin alpha 1 chain 0.0201 0.5268 0.425
Leishmania major alpha tubulin 0.0201 0.5268 0.425
Loa Loa (eye worm) glutathione reductase 0.0327 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.3498 0.2619
Loa Loa (eye worm) alpha-tubulin 0.0201 0.5268 0.4628
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0113 0.1958 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0201 0.5268 1
Loa Loa (eye worm) tubulin alpha chain 0.0201 0.5268 0.4628
Echinococcus granulosus tubulin alpha chain 0.0201 0.5268 0.425
Trypanosoma brucei trypanothione reductase 0.0327 1 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0113 0.1958 0.0228
Leishmania major alpha tubulin 0.0201 0.5268 0.425
Leishmania major alpha tubulin 0.0201 0.5268 0.425
Trypanosoma brucei tubulin gamma chain 0.0108 0.177 0.177
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0113 0.1958 0.1958
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0113 0.1958 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0201 0.5268 1
Echinococcus granulosus carboxylesterase 5A 0.0164 0.3861 0.2541
Schistosoma mansoni tubulin subunit alpha 0.0201 0.5268 0.425
Echinococcus multilocularis tubulin alpha 1C chain 0.0201 0.5268 0.425
Loa Loa (eye worm) hypothetical protein 0.014 0.2961 0.2009
Loa Loa (eye worm) thioredoxin reductase 0.0327 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0108 0.177 0.336
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0113 0.1958 0.0228
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0113 0.1958 0.0228
Echinococcus granulosus Tubulin alpha 1 chain 0.0201 0.5268 0.425
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.014 0.2961 0.5621
Trypanosoma cruzi trypanothione reductase, putative 0.0327 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0201 0.5268 0.425
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.3861 0.3031
Brugia malayi Tubulin alpha-2 chain 0.0201 0.5268 0.5268
Echinococcus multilocularis hypothetical protein 0.0201 0.5268 0.425
Echinococcus granulosus thioredoxin glutathione reductase 0.0327 1 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0113 0.1958 0.0228
Leishmania major alpha tubulin 0.0201 0.5268 0.425
Trichomonas vaginalis tubulin alpha chain, putative 0.0108 0.177 0.336
Schistosoma mansoni tubulin subunit alpha 0.0201 0.5268 0.425
Schistosoma mansoni alpha tubulin 0.0201 0.5268 0.425
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0113 0.1958 0.0228
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0113 0.1958 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.3861 0.3031
Loa Loa (eye worm) BEN-1 protein 0.0108 0.177 0.0657
Loa Loa (eye worm) alpha-tubulin 0.0201 0.5268 0.4628
Trypanosoma brucei epsilon tubulin 0.0108 0.177 0.177
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0113 0.1958 0.0228
Echinococcus granulosus tubulin alpha chain 0.0201 0.5268 0.425
Trichomonas vaginalis tubulin, putative 0.0108 0.177 0.336
Brugia malayi beta-tubulin, identical 0.0108 0.177 0.177
Trichomonas vaginalis tubulin beta chain, putative 0.0201 0.5268 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0113 0.1958 0.1958
Echinococcus granulosus acetylcholinesterase 0.0164 0.3861 0.2541
Plasmodium falciparum glutathione reductase 0.0327 1 1
Toxoplasma gondii alpha-tubulin I, putative 0.0201 0.5268 0.425
Entamoeba histolytica tubulin alpha chain, putative 0.0201 0.5268 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.039 uM Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay ChEMBL. 21417225
IC50 (binding) = 0.518 uM Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay ChEMBL. 21417225
IC50 (functional) = 2.6 uM Antiproliferative activity was determined using HT-29 human colon cancer cell line ChEMBL. 15481981
IC50 (functional) = 2.6 uM Antiproliferative activity was determined using HT-29 human colon cancer cell line ChEMBL. 15481981
IC50 (binding) = 5.8 uM Inhibitory activity against human choline kinase enzyme ChEMBL. 15481981
IC50 (binding) = 5.8 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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