Detailed information for compound 326102

Basic information

Technical information
  • TDR Targets ID: 326102
  • Name: 4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyri din-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1 -ium dibromide
  • MW: 588.42 | Formula: C28H36Br2N4
  • H donors: 0 H acceptors: 0 LogP: 7.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: C1CCN(CC1)c1cc[n+](cc1)Cc1cccc(c1)C[n+]1ccc(cc1)N1CCCCC1.[Br-].[Br-]
  • InChi: 1S/C28H36N4.2BrH/c1-3-14-31(15-4-1)27-10-18-29(19-11-27)23-25-8-7-9-26(22-25)24-30-20-12-28(13-21-30)32-16-5-2-6-17-32;;/h7-13,18-22H,1-6,14-17,23-24H2;2*1H/q+2;;/p-2
  • InChiKey: LJKOONDELOYFSB-UHFFFAOYSA-L  


Substructure search Similarity search

Network

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Synonyms

  • 4-(1-piperidyl)-1-[[3-[[4-(1-piperidyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium dibromide
  • 4-(1-piperidyl)-1-[[3-[[4-(1-piperidyl)-1-pyridin-1-iumyl]methyl]phenyl]methyl]pyridin-1-ium dibromide
  • 4-piperidino-1-[3-[(4-piperidinopyridin-1-ium-1-yl)methyl]benzyl]pyridin-1-ium dibromide

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
Brugia malayi Carboxylesterase family 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
Echinococcus granulosus acetylcholinesterase 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 carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus 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
Echinococcus multilocularis 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
Echinococcus granulosus acetylcholinesterase 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
Schistosoma japonicum Acetylcholinesterase 1 precursor, 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus neuroligin Butyrylcholinesterase   602 aa 492 aa 24.2 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   613 aa 572 aa 41.6 %
Onchocerca volvulus Acetylcholinesterase   613 aa 613 aa 26.8 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   613 aa 627 aa 34.0 %
Onchocerca volvulus Acetylcholinesterase   613 aa 552 aa 31.3 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   613 aa 534 aa 23.2 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   613 aa 491 aa 26.7 %
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 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   613 aa 561 aa 24.6 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   613 aa 627 aa 33.8 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   613 aa 564 aa 30.3 %
Schistosoma mansoni gliotactin Butyrylcholinesterase   602 aa 587 aa 28.1 %
Onchocerca volvulus Acetylcholinesterase   613 aa 565 aa 26.0 %
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 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   613 aa 527 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0164 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0164 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.5 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0164 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0164 0.5 0.5
Echinococcus granulosus carboxylesterase 5A 0.0164 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0164 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.0164 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.114 uM Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay ChEMBL. 21417225
IC50 (binding) = 0.335 uM Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay ChEMBL. 21417225
IC50 (functional) = 43 uM Antiproliferative activity was determined using HT-29 human colon cancer cell line ChEMBL. 15481981
IC50 (functional) = 43 uM Antiproliferative activity was determined using HT-29 human colon cancer cell line ChEMBL. 15481981
IC50 (binding) = 52.8 uM Inhibitory activity against human choline kinase enzyme ChEMBL. 15481981
IC50 (binding) = 52.8 uM Inhibitory activity against human choline kinase enzyme ChEMBL. 15481981

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

1 literature reference was collected for this gene.

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