Detailed information for compound 289578

Basic information

Technical information
  • TDR Targets ID: 289578
  • Name: 2-[2-[4-[3-[1-[2-(1,3-dioxoisoindol-2-yl)ethy l]pyridin-1-ium-4-yl]propyl]pyridin-1-ium-1-y l]ethyl]isoindole-1,3-dione dibromide
  • MW: 706.424 | Formula: C33H30Br2N4O4
  • H donors: 0 H acceptors: 4 LogP: 5.96 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1N(CC[n+]2ccc(cc2)CCCc2cc[n+](cc2)CCN2C(=O)c3c(C2=O)cccc3)C(=O)c2c1cccc2.[Br-].[Br-]
  • InChi: 1S/C33H30N4O4.2BrH/c38-30-26-8-1-2-9-27(26)31(39)36(30)22-20-34-16-12-24(13-17-34)6-5-7-25-14-18-35(19-15-25)21-23-37-32(40)28-10-3-4-11-29(28)33(37)41;;/h1-4,8-19H,5-7,20-23H2;2*1H/q+2;;/p-2
  • InChiKey: ZIQFQPCEQPNUEB-UHFFFAOYSA-L  

Network

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Synonyms

  • 2-[2-[4-[3-[1-[2-(1,3-dioxoisoindolin-2-yl)ethyl]pyridin-1-ium-4-yl]propyl]pyridin-1-ium-1-yl]ethyl]isoindoline-1,3-dione dibromide
  • 2-[2-[4-[3-[1-[2-(1,3-dioxo-2-isoindolinyl)ethyl]-4-pyridin-1-iumyl]propyl]-1-pyridin-1-iumyl]ethyl]isoindoline-1,3-dione dibromide
  • 2-[2-[4-[3-[1-(2-phthalimidoethyl)pyridin-1-ium-4-yl]propyl]pyridin-1-ium-1-yl]ethyl]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
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 %
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M2   466 aa 477 aa 24.9 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor M2   466 aa 521 aa 28.4 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor M2   466 aa 495 aa 24.8 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 464 aa 24.1 %
Schistosoma mansoni growth hormone secretagogue receptor Muscarinic acetylcholine receptor M2   466 aa 465 aa 20.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Muscarinic acetylcholine receptor M2   466 aa 485 aa 24.1 %
Schistosoma mansoni histamine-responsive GPCR (AAF21638) Muscarinic acetylcholine receptor M2   466 aa 541 aa 24.2 %
Echinococcus multilocularis g protein coupled receptor Muscarinic acetylcholine receptor M2   466 aa 480 aa 19.6 %
Onchocerca volvulus Muscarinic acetylcholine receptor M2   466 aa 472 aa 24.8 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic acetylcholine receptor M2   466 aa 505 aa 26.7 %
Echinococcus granulosus biogenic amine 5HT receptor Muscarinic acetylcholine receptor M2   466 aa 521 aa 24.6 %
Echinococcus granulosus g protein coupled receptor Muscarinic acetylcholine receptor M2   466 aa 480 aa 19.2 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 456 aa 20.0 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor M2   466 aa 500 aa 34.6 %
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 449 aa 19.4 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 497 aa 23.3 %
Schistosoma japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor M2   466 aa 419 aa 21.5 %
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M2   466 aa 460 aa 23.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0165 1 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0165 1 1
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Trichomonas vaginalis tubulin beta chain, putative 0.0025 0.0157 0.0157
Toxoplasma gondii beta tubulin 0.0025 0.0157 0.0157
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Echinococcus granulosus Tubulin beta 2C chain 0.0025 0.0157 0.0157
Loa Loa (eye worm) BEN-1 protein 0.0025 0.0157 0.0157
Entamoeba histolytica tubulin family protein 0.0025 0.0157 0.0157
Echinococcus multilocularis proteasome (prosome, macropain) 0.0165 1 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0165 1 1
Plasmodium vivax tubulin beta chain, putative 0.0025 0.0157 0.0157
Entamoeba histolytica tubulin family protein 0.0025 0.0157 0.0157
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0073 0.3546 0.3546
Trypanosoma cruzi 20S proteasome subunit 0.0073 0.3546 0.3546
Echinococcus multilocularis beta tubulin 0.0025 0.0157 0.0157
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Loa Loa (eye worm) tubulin beta-1 chain 0.0025 0.0157 0.0157
Trypanosoma brucei beta tubulin 0.0025 0.0157 0.0157
Loa Loa (eye worm) tubulin beta chain 0.0025 0.0157 0.0157
Echinococcus multilocularis Tubulin beta 2C chain 0.0025 0.0157 0.0157
Loa Loa (eye worm) proteasome subunit beta type 2 0.0073 0.3546 0.3546
Trypanosoma brucei beta tubulin 0.0025 0.0157 0.0157
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0073 0.3546 0.3546
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0023 0 0.5
Giardia lamblia Beta tubulin 0.0025 0.0157 0.0157
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0165 1 1
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.0073 0.3546 0.3546
Trichomonas vaginalis tubulin gamma chain, putative 0.0025 0.0157 0.0157
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0073 0.3546 0.3546
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0165 1 1
Plasmodium falciparum proteasome subunit beta type-2, putative 0.0073 0.3546 0.3546
Trypanosoma brucei beta tubulin 0.0025 0.0157 0.0157
Echinococcus granulosus tubulin beta 4A class IVa 0.0025 0.0157 0.0157
Plasmodium falciparum proteasome subunit beta type-5 0.0165 1 1
Echinococcus granulosus proteasome prosome macropain 0.0165 1 1
Schistosoma mansoni tubulin subunit beta 0.0025 0.0157 0.0157
Echinococcus granulosus tubulin subunit beta 0.0025 0.0157 0.0157
Plasmodium falciparum tubulin beta chain 0.0025 0.0157 0.0157
Echinococcus multilocularis Tubulin beta 2C chain 0.0025 0.0157 0.0157
Echinococcus granulosus beta tubulin 0.0025 0.0157 0.0157
Trichomonas vaginalis tubulin epsilon chain, putative 0.0025 0.0157 0.0157
Echinococcus multilocularis Tubulin beta 2C chain 0.0025 0.0157 0.0157
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Mycobacterium ulcerans proteasome PrcB 0.0165 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0025 0.0157 0.0157
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Loa Loa (eye worm) tubulin beta-2A chain 0.0025 0.0157 0.0157
Leishmania major proteasome beta 5 subunit, putative 0.0165 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0165 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0165 1 1
Giardia lamblia Proteasome subunit beta type 2 0.0073 0.3546 0.3546
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0165 1 1
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Toxoplasma gondii beta-tubulin, putative 0.0025 0.0157 0.0157
Plasmodium vivax proteasome subunit beta type-2, putative 0.0073 0.3546 0.3546
Echinococcus multilocularis tubulin subunit beta 0.0025 0.0157 0.0157
Brugia malayi proteasome subunit beta type 2 0.0073 0.3546 0.3546
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0073 0.3546 0.3546
Trichomonas vaginalis tubulin alpha chain, putative 0.0025 0.0157 0.0157
Loa Loa (eye worm) beta-tubulin 0.0025 0.0157 0.0157
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0025 0.0157 0.0157
Toxoplasma gondii proteasome subunit beta type 2, putative 0.0073 0.3546 0.3546
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Brugia malayi beta-tubulin, identical 0.0025 0.0157 0.0157
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0165 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0025 0.0157 0.0157
Echinococcus granulosus Tubulin beta 2C chain 0.0025 0.0157 0.0157
Trypanosoma brucei beta tubulin 0.0025 0.0157 0.0157
Echinococcus granulosus beta tubulin 0.0025 0.0157 0.0157
Schistosoma mansoni tubulin subunit beta 0.0025 0.0157 0.0157
Echinococcus multilocularis Tubulin beta 2C chain 0.0025 0.0157 0.0157
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Loa Loa (eye worm) BEN-1 protein 0.0025 0.0157 0.0157
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0073 0.3546 0.3546
Brugia malayi Tubulin beta-1 chain 0.0025 0.0157 0.0157
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Toxoplasma gondii beta-1 tubulin, putative 0.0025 0.0157 0.0157
Giardia lamblia Beta tubulin 0.0025 0.0157 0.0157
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0073 0.3546 0.3546
Schistosoma mansoni tubulin subunit beta 0.0025 0.0157 0.0157
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Loa Loa (eye worm) tubulin beta-4 chain 0.0025 0.0157 0.0157
Echinococcus multilocularis tubulin beta 1 chain 0.0025 0.0157 0.0157
Echinococcus multilocularis beta tubulin 0.0025 0.0157 0.0157
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0073 0.3546 0.3546
Onchocerca volvulus Notchless protein homolog 0.0023 0 0.5
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0165 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0025 0.0157 0.0157
Schistosoma mansoni tubulin subunit beta 0.0025 0.0157 0.0157
Leishmania major proteasome beta 2 subunit, putative 0.0073 0.3546 0.3546
Trichomonas vaginalis tubulin epsilon chain, putative 0.0025 0.0157 0.0157
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0165 1 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0165 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0073 0.3546 0.3546
Echinococcus granulosus Tubulin beta 2C chain 0.0025 0.0157 0.0157
Giardia lamblia Beta tubulin 0.0025 0.0157 0.0157
Schistosoma mansoni tubulin subunit beta 0.0025 0.0157 0.0157
Echinococcus granulosus tubulin beta 1 chain 0.0025 0.0157 0.0157
Trypanosoma cruzi beta tubulin, putative 0.0025 0.0157 0.0157
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Trichomonas vaginalis tubulin, putative 0.0025 0.0157 0.0157
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Leishmania major beta tubulin 0.0025 0.0157 0.0157
Schistosoma mansoni tubulin subunit beta 0.0025 0.0157 0.0157

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 3.49 uM Allosteric potency against the dissociation of radioligand [3H]-N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2 ChEMBL. 10072682
EC50 (binding) = 3.49 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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