Detailed information for compound 290083

Basic information

Technical information
  • TDR Targets ID: 290083
  • Name: 2-[3-[(E)-[1-[4-[4-[(E)-3-(1,3-dioxoisoindol- 2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]bu tyl]pyridin-1-ium-4-yl]methylideneamino]oxypr opyl]isoindole-1,3-dione dibromide
  • MW: 834.553 | Formula: C38H38Br2N6O6
  • H donors: 0 H acceptors: 4 LogP: 6.41 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1N(CCCO/N=C/c2cc[n+](cc2)CCCC[n+]2ccc(cc2)/C=N/OCCCN2C(=O)c3c(C2=O)cccc3)C(=O)c2c1cccc2.[Br-].[Br-]
  • InChi: 1S/C38H38N6O6.2BrH/c45-35-31-9-1-2-10-32(31)36(46)43(35)19-7-25-49-39-27-29-13-21-41(22-14-29)17-5-6-18-42-23-15-30(16-24-42)28-40-50-26-8-20-44-37(47)33-11-3-4-12-34(33)38(44)48;;/h1-4,9-16,21-24,27-28H,5-8,17-20,25-26H2;2*1H/q+2;;/p-2/b39-27+,40-28+;;
  • InChiKey: SGHIGVZUBQHYJD-HYRXFXQBSA-L  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-[(E)-[1-[4-[4-[(E)-3-(1,3-dioxoisoindolin-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methyleneamino]oxypropyl]isoindoline-1,3-dione dibromide
  • 2-[3-[(E)-[1-[4-[4-[(E)-3-(1,3-dioxo-2-isoindolinyl)propoxyiminomethyl]-1-pyridin-1-iumyl]butyl]-4-pyridin-1-iumyl]methyleneamino]oxypropyl]isoindoline-1,3-dione dibromide
  • 2-[3-[(E)-[1-[4-[4-[(E)-3-phthalimidopropyloximinomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methyleneamino]oxypropyl]isoindoline-1,3-quinone dibromide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Muscarinic acetylcholine receptor M2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus g protein coupled receptor Muscarinic acetylcholine receptor M2   466 aa 480 aa 19.2 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Muscarinic acetylcholine receptor M2   466 aa 485 aa 24.1 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor M2   466 aa 500 aa 34.6 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor M2   466 aa 521 aa 28.4 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 456 aa 20.0 %
Schistosoma japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor M2   466 aa 419 aa 21.5 %
Schistosoma japonicum Octopamine receptor, putative Muscarinic acetylcholine receptor M2   466 aa 464 aa 26.1 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic acetylcholine receptor M2   466 aa 461 aa 25.8 %
Schistosoma mansoni growth hormone secretagogue receptor Muscarinic acetylcholine receptor M2   466 aa 465 aa 20.6 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 464 aa 24.1 %
Echinococcus multilocularis g protein coupled receptor Muscarinic acetylcholine receptor M2   466 aa 480 aa 19.6 %
Echinococcus granulosus biogenic amine 5HT receptor Muscarinic acetylcholine receptor M2   466 aa 521 aa 24.6 %
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M2   466 aa 477 aa 24.9 %
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M2   466 aa 460 aa 23.0 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 497 aa 23.3 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic acetylcholine receptor M2   466 aa 505 aa 26.7 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor M2   466 aa 495 aa 24.8 %
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 449 aa 19.4 %
Onchocerca volvulus Muscarinic acetylcholine receptor M2   466 aa 472 aa 24.8 %
Schistosoma mansoni histamine-responsive GPCR (AAF21638) Muscarinic acetylcholine receptor M2   466 aa 541 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis ganglioside induced differentiation associated protein, putative 0.0044 0.5 0.5
Trypanosoma cruzi Macro domain containing protein, putative 0.0044 0.5 0.5
Trypanosoma brucei Macro domain containing protein, putative 0.0044 0.5 0.5
Echinococcus granulosus MACRO domain containing protein 2 0.0044 0.5 0.5
Mycobacterium ulcerans lipoprotein LppD 0.0044 0.5 0.5
Plasmodium vivax hypothetical protein, conserved 0.0044 0.5 0.5
Echinococcus multilocularis MACRO domain containing protein 2 0.0044 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.5 0.5
Echinococcus multilocularis MACRO domain containing protein 2 0.0044 0.5 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0044 0.5 0.5
Echinococcus granulosus MACRO domain containing protein 2 0.0044 0.5 0.5
Mycobacterium tuberculosis Possible lipoprotein LppD 0.0044 0.5 0.5
Giardia lamblia Protein LRP16 0.0044 0.5 0.5
Trichomonas vaginalis ganglioside induced differentiation associated protein, putative 0.0044 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0044 0.5 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0044 0.5 0.5
Trichomonas vaginalis ganglioside induced differentiation associated protein, putative 0.0044 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0044 0.5 0.5
Plasmodium falciparum Appr-1-p processing domain protein 0.0044 0.5 0.5
Toxoplasma gondii macro domain-containing protein 0.0044 0.5 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0044 0.5 0.5
Trypanosoma cruzi Macro domain containing protein, putative 0.0044 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.35 uM Allosteric potency against the dissociation of radioligand [3H]-N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2 ChEMBL. 10072682
EC50 (binding) = 0.35 uM Allosteric potency against the dissociation of radioligand [3H]-N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2 ChEMBL. 10072682

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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