TDR Targets

Basic information

Technical information

TDR Targets ID: 108714
Name: 6-[dimethyl-[3-(3-oxo-1-propan-2-ylsulfanyl-1 H-isoindol-2-yl)propyl]azaniumyl]hexyl-dimeth yl-[3-(3-oxo-1-propan-2-ylsulfanyl-1H-isoindo l-2-yl)propyl]azanium dibromide
MW: 828.847 | Formula: C38H60Br2N4O2S2
H donors: 0 H acceptors: 2 LogP: 9.03 Rotable bonds: 19
Rule of 5 violations (Lipinski): 2
SMILES: CC(SC1N(CCC[N+](CCCCCC[N+](CCCN2C(SC(C)C)c3c(C2=O)cccc3)(C)C)(C)C)C(=O)c2c1cccc2)C.[Br-].[Br-]
InChi: 1S/C38H60N4O2S2.2BrH/c1-29(2)45-37-33-21-13-11-19-31(33)35(43)39(37)23-17-27-41(5,6)25-15-9-10-16-26-42(7,8)28-18-24-40-36(44)32-20-12-14-22-34(32)38(40)46-30(3)4;;/h11-14,19-22,29-30,37-38H,9-10,15-18,23-28H2,1-8H3;2*1H/q+2;;/p-2
InChiKey: FICWSVYJCXBNMG-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

3-(1-isopropylsulfanyl-3-oxo-isoindolin-2-yl)propyl-[6-[3-(1-isopropylsulfanyl-3-oxo-isoindolin-2-yl)propyl-dimethyl-ammonio]hexyl]-dimethyl-ammonium dibromide
3-[1-(isopropylthio)-3-oxo-2-isoindolinyl]propyl-[6-[3-[1-(isopropylthio)-3-oxo-2-isoindolinyl]propyl-dimethylammonio]hexyl]-dimethylammonium dibromide
3-[1-(isopropylthio)-3-keto-isoindolin-2-yl]propyl-[6-[3-[1-(isopropylthio)-3-keto-isoindolin-2-yl]propyl-dimethyl-ammonio]hexyl]-dimethyl-ammonium 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
Onchocerca volvulus	Glycoprotein hormone beta 5 homolog	Muscarinic acetylcholine receptor M2	466 aa	500 aa	34.6 %
Echinococcus multilocularis	alpha 1A adrenergic receptor	Muscarinic acetylcholine receptor M2	466 aa	456 aa	20.0 %
Echinococcus granulosus	g protein coupled receptor	Muscarinic acetylcholine receptor M2	466 aa	480 aa	19.2 %
Echinococcus granulosus	biogenic amine 5HT receptor	Muscarinic acetylcholine receptor M2	466 aa	521 aa	24.6 %
Onchocerca volvulus	RB1-inducible coiled-coil protein 1 homolog	Muscarinic acetylcholine receptor M2	466 aa	505 aa	26.7 %
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 %
Schistosoma japonicum	Octopamine receptor 1, putative	Muscarinic acetylcholine receptor M2	466 aa	419 aa	21.5 %
Echinococcus granulosus	alpha 1A adrenergic receptor	Muscarinic acetylcholine receptor M2	466 aa	449 aa	19.4 %
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 %
Echinococcus multilocularis	serotonin receptor	Muscarinic acetylcholine receptor M2	466 aa	477 aa	24.9 %
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	Muscarinic acetylcholine receptor M2	466 aa	461 aa	25.8 %
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 japonicum	ko:K04145 dopamine receptor D2, putative	Muscarinic acetylcholine receptor M2	466 aa	485 aa	24.1 %
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0162	0.1303	0.1303
Schistosoma mansoni	tubulin subunit alpha	0.0236	0.5601	0.4724
Trichomonas vaginalis	tubulin beta chain, putative	0.0236	0.5601	0.5601
Leishmania major	beta tubulin	0.031	1	1
Trypanosoma brucei	alpha tubulin	0.0236	0.5601	0.4724
Echinococcus granulosus	Tubulin alpha 1 chain	0.0236	0.5601	0.4724
Loa Loa (eye worm)	tubulin alpha chain	0.0236	0.5601	0.5601
Loa Loa (eye worm)	tubulin alpha chain	0.0236	0.5601	0.5601
Echinococcus granulosus	tubulin alpha 3 chain	0.0236	0.5601	0.4724
Leishmania major	alpha tubulin	0.0236	0.5601	0.4724
Loa Loa (eye worm)	hypothetical protein	0.0236	0.5601	0.5601
Echinococcus multilocularis	tubulin alpha chain	0.0236	0.5601	0.4724
Echinococcus granulosus	Tubulin alpha 1 chain	0.0236	0.5601	0.4724
Leishmania major	beta tubulin	0.031	1	1
Trypanosoma brucei	beta tubulin	0.031	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0236	0.5601	0.4724
Brugia malayi	Tubulin alpha-2 chain	0.0236	0.5601	0.4724
Trichomonas vaginalis	tubulin, putative	0.031	1	1
Leishmania major	alpha tubulin	0.0236	0.5601	0.4724
Echinococcus multilocularis	Tubulin beta 2C chain	0.031	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0236	0.5601	0.4724
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0236	0.5601	0.5601
Loa Loa (eye worm)	tubulin beta-2A chain	0.031	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.031	1	1
Entamoeba histolytica	tubulin family protein	0.031	1	1
Leishmania major	beta tubulin	0.031	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.031	1	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0236	0.5601	0.4724
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0236	0.5601	0.4724
Echinococcus multilocularis	tubulin alpha chain	0.0236	0.5601	0.4724
Leishmania major	beta tubulin	0.031	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.031	1	1
Echinococcus multilocularis	hypothetical protein	0.0236	0.5601	0.4724
Giardia lamblia	Alpha-tubulin	0.0236	0.5601	0.4724
Echinococcus multilocularis	Tubulin beta 2C chain	0.031	1	1
Trypanosoma cruzi	alpha tubulin, putative	0.0236	0.5601	0.4724
Echinococcus granulosus	Tubulin alpha 1 chain	0.0236	0.5601	0.4724
Leishmania major	alpha tubulin	0.0236	0.5601	0.4724
Echinococcus granulosus	Tubulin beta 2C chain	0.031	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0236	0.5601	0.4724
Leishmania major	beta tubulin	0.031	1	1
Leishmania major	beta tubulin	0.031	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0236	0.5601	0.4724
Loa Loa (eye worm)	tubulin beta chain	0.031	1	1
Leishmania major	alpha tubulin	0.0236	0.5601	0.4724
Loa Loa (eye worm)	tubulin alpha 2	0.0162	0.1303	0.1303
Giardia lamblia	Beta tubulin	0.031	1	1
Loa Loa (eye worm)	beta-tubulin	0.031	1	1
Brugia malayi	beta-tubulin, identical	0.031	1	1
Leishmania major	beta tubulin	0.031	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.031	1	1
Entamoeba histolytica	tubulin family protein	0.031	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0236	0.5601	0.5601
Loa Loa (eye worm)	alpha-tubulin	0.0236	0.5601	0.5601
Plasmodium falciparum	alpha tubulin 1	0.0236	0.5601	0.4724
Echinococcus granulosus	alpha tubulin	0.0236	0.5601	0.4724
Schistosoma mansoni	tubulin subunit beta	0.031	1	1
Echinococcus granulosus	tubulin alpha chain	0.0236	0.5601	0.4724
Brugia malayi	tubulin alpha-2 chain	0.0236	0.5601	0.4724
Echinococcus granulosus	tubulin beta 4A class IVa	0.031	1	1
Leishmania major	beta tubulin	0.031	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.031	1	1
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1303	0.1303
Leishmania major	alpha tubulin	0.0236	0.5601	0.4724
Echinococcus multilocularis	tubulin alpha chain	0.0236	0.5601	0.4724
Leishmania major	beta tubulin	0.031	1	1
Trypanosoma brucei	beta tubulin	0.031	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.031	1	1
Schistosoma mansoni	tubulin subunit beta	0.031	1	1
Schistosoma mansoni	tubulin subunit beta	0.031	1	1
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0162	0.1303	0.1303
Leishmania major	alpha tubulin	0.0236	0.5601	0.4724
Trypanosoma brucei	alpha tubulin	0.0236	0.5601	0.4724
Entamoeba histolytica	tubulin alpha chain, putative	0.0236	0.5601	0.4724
Trichomonas vaginalis	tubulin beta chain, putative	0.0236	0.5601	0.5601
Leishmania major	beta tubulin	0.031	1	1
Loa Loa (eye worm)	BEN-1 protein	0.031	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0236	0.5601	0.4724
Toxoplasma gondii	beta-tubulin, putative	0.031	1	1
Echinococcus multilocularis	peroxisome assembly protein 26	0.0236	0.5601	0.4724
Trichomonas vaginalis	tubulin gamma chain, putative	0.031	1	1
Leishmania major	alpha tubulin	0.0236	0.5601	0.4724
Plasmodium vivax	tubulin alpha chain, putative	0.0236	0.5601	0.4724
Echinococcus multilocularis	Tubulin beta 2C chain	0.031	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0236	0.5601	0.5601
Echinococcus granulosus	tubulin alpha chain	0.0236	0.5601	0.4724
Schistosoma mansoni	tubulin subunit beta	0.031	1	1
Echinococcus granulosus	tubulin alpha chain	0.0236	0.5601	0.4724
Leishmania major	alpha tubulin	0.0236	0.5601	0.4724
Toxoplasma gondii	beta-1 tubulin, putative	0.031	1	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.031	1	1
Schistosoma mansoni	tubulin subunit beta	0.031	1	1
Brugia malayi	tubulin alpha chain - mouse	0.0236	0.5601	0.4724
Leishmania major	alpha tubulin	0.0236	0.5601	0.4724
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.031	1	1
Leishmania major	alpha tubulin	0.0236	0.5601	0.4724
Leishmania major	alpha tubulin	0.0236	0.5601	0.4724
Echinococcus granulosus	tubulin alpha chain	0.0236	0.5601	0.4724
Schistosoma mansoni	alpha tubulin	0.0236	0.5601	0.4724
Echinococcus multilocularis	Tubulin beta 2C chain	0.031	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0236	0.5601	0.5601
Plasmodium falciparum	tubulin beta chain	0.031	1	1
Loa Loa (eye worm)	BEN-1 protein	0.031	1	1
Trypanosoma brucei	alpha tubulin	0.0236	0.5601	0.4724
Schistosoma mansoni	alpha tubulin	0.0236	0.5601	0.4724
Schistosoma mansoni	tubulin subunit alpha	0.0236	0.5601	0.4724
Schistosoma mansoni	tubulin subunit alpha	0.0236	0.5601	0.4724
Leishmania major	beta tubulin	0.031	1	1
Leishmania major	beta tubulin	0.031	1	1
Leishmania major	beta tubulin	0.031	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0236	0.5601	0.4724
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0236	0.5601	0.5601
Echinococcus granulosus	tubulin subunit TubB	0.0236	0.5601	0.4724
Trichomonas vaginalis	tubulin beta chain, putative	0.0236	0.5601	0.5601
Leishmania major	beta tubulin	0.031	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0236	0.5601	0.5601
Toxoplasma gondii	alpha-tubulin I, putative	0.0236	0.5601	0.4724
Leishmania major	beta tubulin	0.031	1	1
Brugia malayi	alpha-tubulin	0.0236	0.5601	0.4724
Giardia lamblia	Alpha-tubulin	0.0236	0.5601	0.4724
Leishmania major	alpha tubulin	0.0236	0.5601	0.4724
Toxoplasma gondii	alpha tubulin TUBA1	0.0236	0.5601	0.4724
Echinococcus multilocularis	beta tubulin	0.031	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0236	0.5601	0.5601
Trichomonas vaginalis	tubulin beta chain, putative	0.031	1	1
Brugia malayi	Tubulin alpha chain	0.0236	0.5601	0.4724
Trichomonas vaginalis	tubulin alpha chain, putative	0.0169	0.1662	0.1662
Echinococcus multilocularis	beta tubulin	0.031	1	1
Echinococcus granulosus	tubulin subunit beta	0.031	1	1
Echinococcus granulosus	tubulin beta 1 chain	0.031	1	1
Schistosoma mansoni	tubulin subunit beta	0.031	1	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.031	1	1
Plasmodium falciparum	alpha tubulin 2	0.0236	0.5601	0.4724
Trypanosoma brucei	beta tubulin	0.031	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0236	0.5601	0.4724
Echinococcus multilocularis	tubulin alpha chain	0.0236	0.5601	0.4724
Echinococcus granulosus	Tubulin beta 2C chain	0.031	1	1
Plasmodium vivax	tubulin alpha chain, putative	0.0236	0.5601	0.4724
Leishmania major	beta tubulin	0.031	1	1
Leishmania major	beta tubulin	0.031	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0236	0.5601	0.4724
Trichomonas vaginalis	tubulin epsilon chain, putative	0.031	1	1
Plasmodium vivax	tubulin beta chain, putative	0.031	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0162	0.1303	0.1303
Toxoplasma gondii	beta tubulin	0.031	1	1
Echinococcus granulosus	tubulin alpha chain	0.0236	0.5601	0.4724
Trypanosoma brucei	beta tubulin	0.031	1	1
Leishmania major	beta tubulin	0.031	1	1
Entamoeba histolytica	tubulin alpha-1 chain	0.0236	0.5601	0.4724
Echinococcus granulosus	beta tubulin	0.031	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0236	0.5601	0.4724
Trypanosoma cruzi	beta tubulin, putative	0.031	1	1
Giardia lamblia	Beta tubulin	0.031	1	1
Loa Loa (eye worm)	tubulin gamma chain	0.0169	0.1662	0.1662
Echinococcus granulosus	beta tubulin	0.031	1	1
Giardia lamblia	Beta tubulin	0.031	1	1
Echinococcus multilocularis	tubulin subunit beta	0.031	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0236	0.5601	0.5601
Trichomonas vaginalis	tubulin gamma chain, putative	0.0169	0.1662	0.1662
Echinococcus multilocularis	tubulin subunit TubB	0.0236	0.5601	0.4724
Echinococcus granulosus	peroxisome assembly protein 26	0.0236	0.5601	0.4724
Trichomonas vaginalis	tubulin gamma chain, putative	0.0169	0.1662	0.1662
Echinococcus multilocularis	Tubulin beta 2C chain	0.031	1	1
Trypanosoma brucei	alpha tubulin	0.0236	0.5601	0.4724
Schistosoma mansoni	alpha tubulin	0.0236	0.5601	0.4724
Echinococcus multilocularis	tubulin alpha 3 chain	0.0236	0.5601	0.4724

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 5.9	Inhibition of [3H]- N-methylscopolamine ([3H]-NMS) dissociation from porcine cardiac M2-receptors	ChEMBL.	10841794
Log 1/EC50 (binding)	= 5.9	Inhibition of [3H]- N-methylscopolamine ([3H]-NMS) dissociation from porcine cardiac M2-receptors	ChEMBL.	10841794
logP (ADMET)	= 2.92	Partition coefficient (logP)	ChEMBL.	10841794

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

ChEMBL: CHEMBL303052
PubChem: 10795566

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 108714