TDR Targets

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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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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
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 %
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 %
Schistosoma mansoni	amine GPCR	Muscarinic acetylcholine receptor M2	466 aa	460 aa	23.0 %
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	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 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	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 %
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 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Muscarinic acetylcholine receptor M2	466 aa	485 aa	24.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	beta tubulin	0.0025	0.0157	0.0157
Loa Loa (eye worm)	BEN-1 protein	0.0025	0.0157	0.0157
Brugia malayi	Tubulin beta-1 chain	0.0025	0.0157	0.0157
Trypanosoma cruzi	proteasome subunit beta type-2, putative	0.0073	0.3546	0.3546
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
Trichomonas vaginalis	tubulin alpha chain, putative	0.0025	0.0157	0.0157
Loa Loa (eye worm)	beta-tubulin	0.0025	0.0157	0.0157
Toxoplasma gondii	proteasome subunit beta type 2, putative	0.0073	0.3546	0.3546
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0025	0.0157	0.0157
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
Schistosoma mansoni	tubulin subunit beta	0.0025	0.0157	0.0157
Leishmania major	proteasome beta 2 subunit, putative	0.0073	0.3546	0.3546
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0165	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0025	0.0157	0.0157
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
Echinococcus granulosus	tubulin beta 1 chain	0.0025	0.0157	0.0157
Schistosoma mansoni	tubulin subunit beta	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
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
Leishmania major	beta tubulin	0.0025	0.0157	0.0157
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
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0165	1	1
Onchocerca volvulus	Notchless protein homolog	0.0023	0	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0.0157	0.0157
Echinococcus multilocularis	beta tubulin	0.0025	0.0157	0.0157
Trypanosoma cruzi	20S proteasome subunit	0.0073	0.3546	0.3546
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
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0.0157	0.0157
Loa Loa (eye worm)	tubulin beta 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
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
Giardia lamblia	Beta tubulin	0.0025	0.0157	0.0157
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
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
Echinococcus granulosus	Tubulin beta 2C chain	0.0025	0.0157	0.0157
Leishmania major	beta tubulin	0.0025	0.0157	0.0157
Toxoplasma gondii	beta tubulin	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
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
Echinococcus multilocularis	Tubulin beta 2C chain	0.0025	0.0157	0.0157
Mycobacterium ulcerans	proteasome PrcB	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	proteasome beta 5 subunit, putative	0.0165	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0025	0.0157	0.0157
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
Plasmodium vivax	proteasome subunit beta type-2, putative	0.0073	0.3546	0.3546
Toxoplasma gondii	beta-tubulin, putative	0.0025	0.0157	0.0157
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
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
Plasmodium falciparum	tubulin beta chain	0.0025	0.0157	0.0157
Echinococcus granulosus	tubulin subunit beta	0.0025	0.0157	0.0157
Echinococcus granulosus	beta tubulin	0.0025	0.0157	0.0157
Echinococcus multilocularis	Tubulin beta 2C chain	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

PubChem: 10556699

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 289578