Detailed information for compound 1559648

Basic information

Technical information
  • TDR Targets ID: 1559648
  • Name: 1-[[3,5-bis[[4-[(3,5-dichlorophenyl)-methylam ino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]- N-(3,5-dichlorophenyl)-N-methylpyridin-1-ium- 4-amine tribromide
  • MW: 1116.26 | Formula: C45H39Br3Cl6N6
  • H donors: 0 H acceptors: 0 LogP: 15.61 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(c1cc(Cl)cc(c1)Cl)c1cc[n+](cc1)Cc1cc(cc(c1)C[n+]1ccc(cc1)N(c1cc(Cl)cc(c1)Cl)C)C[n+]1ccc(cc1)N(c1cc(Cl)cc(c1)Cl)C.[Br-].[Br-].[Br-]
  • InChi: 1S/C45H39Cl6N6.3BrH/c1-52(43-22-34(46)19-35(47)23-43)40-4-10-55(11-5-40)28-31-16-32(29-56-12-6-41(7-13-56)53(2)44-24-36(48)20-37(49)25-44)18-33(17-31)30-57-14-8-42(9-15-57)54(3)45-26-38(50)21-39(51)27-45;;;/h4-27H,28-30H2,1-3H3;3*1H/q+3;;;/p-3
  • InChiKey: MPRWCKXAVYVDIK-UHFFFAOYSA-K  


Substructure search Similarity search

Network

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Synonyms

  • 1-[[3,5-bis[[4-[(3,5-dichlorophenyl)-methyl-amino]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N-(3,5-dichlorophenyl)-N-methyl-pyridin-1-ium-4-amine tribromide
  • 1-[[3,5-bis[[4-[(3,5-dichlorophenyl)-methylamino]-1-pyridin-1-iumyl]methyl]phenyl]methyl]-N-(3,5-dichlorophenyl)-N-methyl-4-pyridin-1-iumamine tribromide
  • [1-[3,5-bis[[4-[(3,5-dichlorophenyl)-methyl-amino]pyridin-1-ium-1-yl]methyl]benzyl]pyridin-1-ium-4-yl]-(3,5-dichlorophenyl)-methyl-amine tribromide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Acetylcholinesterase 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
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) carboxylesterase 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
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative 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
Echinococcus granulosus carboxylesterase 5A 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
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni gliotactin Butyrylcholinesterase   602 aa 587 aa 28.1 %
Onchocerca volvulus Acetylcholinesterase   613 aa 613 aa 26.8 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   613 aa 561 aa 24.6 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   613 aa 534 aa 23.2 %
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 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   613 aa 564 aa 30.3 %
Onchocerca volvulus Acetylcholinesterase   613 aa 565 aa 26.0 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   613 aa 511 aa 39.9 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   613 aa 627 aa 34.0 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   613 aa 572 aa 41.6 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   613 aa 601 aa 23.6 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   613 aa 627 aa 33.8 %
Onchocerca volvulus Acetylcholinesterase   613 aa 552 aa 31.3 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   613 aa 527 aa 32.3 %
Echinococcus granulosus neuroligin Butyrylcholinesterase   602 aa 492 aa 24.2 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   613 aa 491 aa 26.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0164 0.5289 0.5289
Loa Loa (eye worm) carboxylesterase 0.0164 0.5289 0.5289
Brugia malayi Blistered cuticle protein 3 0.024 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.5289 0.5289
Onchocerca volvulus Peroxidasin homolog 0.024 1 1
Echinococcus granulosus acetylcholinesterase 0.0164 0.5289 0.5289
Brugia malayi Carboxylesterase family protein 0.0164 0.5289 0.5289
Loa Loa (eye worm) blistered cuticle protein 3 0.024 1 1
Loa Loa (eye worm) animal heme peroxidase 0.024 1 1
Echinococcus granulosus carboxylesterase 5A 0.0164 0.5289 0.5289
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Echinococcus granulosus peroxidasin 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
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Onchocerca volvulus 0.024 1 1
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
Brugia malayi Animal haem peroxidase family protein 0.024 1 1
Onchocerca volvulus 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Brugia malayi Carboxylesterase family protein 0.0164 0.5289 0.5289
Brugia malayi Peroxidasin 0.024 1 1
Echinococcus granulosus acetylcholinesterase 0.0164 0.5289 0.5289
Giardia lamblia High cysteine protein 0.0078 0 0.5
Echinococcus multilocularis peroxidasin 0.024 1 1
Loa Loa (eye worm) animal heme peroxidase 0.024 1 1
Onchocerca volvulus Peroxidase homolog 0.024 1 1
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Echinococcus multilocularis acetylcholinesterase 0.0164 0.5289 0.5289
Onchocerca volvulus Dual oxidase homolog 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) hypothetical protein 0.0164 0.5289 0.5289
Onchocerca volvulus Chorion peroxidase homolog 0.024 1 1
Onchocerca volvulus 0.024 1 1
Brugia malayi Animal haem peroxidase family protein 0.024 1 1
Loa Loa (eye worm) animal heme peroxidase 0.024 1 1
Onchocerca volvulus Peroxidasin homolog 0.024 1 1
Onchocerca volvulus Peroxidase homolog 0.024 1 1
Loa Loa (eye worm) animal heme peroxidase 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 0.024 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.5289 0.5289
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Schistosoma mansoni peroxidasin 0.024 1 1
Echinococcus multilocularis acetylcholinesterase 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
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.5289 0.5289

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.679 uM Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay ChEMBL. 21417225
IC50 (binding) = 1.77 uM Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay ChEMBL. 21417225

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

No literature references available for this target.

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