TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 617.606 | Formula: C32H42Cl2N4O4++
H donors: 0 H acceptors: 4 LogP: 5.08 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: O=C1N(CCC[N+](CCCCCC[N+](CCCN2C(=O)c3c(C2=O)cccc3)(C)C)(C)C)C(=O)c2c1cc(Cl)c(c2)Cl
InChi: 1S/C32H42Cl2N4O4/c1-37(2,19-11-15-35-29(39)23-13-7-8-14-24(23)30(35)40)17-9-5-6-10-18-38(3,4)20-12-16-36-31(41)25-21-27(33)28(34)22-26(25)32(36)42/h7-8,13-14,21-22H,5-6,9-12,15-20H2,1-4H3/q+2
InChiKey: LTLNVCKEGZFTEG-UHFFFAOYSA-N

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

No synonyms found for this compound

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		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 %
Loa Loa (eye worm)	TYRA-2 protein	Muscarinic acetylcholine receptor M2	466 aa	495 aa	24.8 %
Echinococcus granulosus	g protein coupled receptor	Muscarinic acetylcholine receptor M2	466 aa	480 aa	19.2 %
Onchocerca volvulus	Glycoprotein hormone beta 5 homolog	Muscarinic acetylcholine receptor M2	466 aa	500 aa	34.6 %
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	Muscarinic acetylcholine receptor M2	466 aa	541 aa	24.2 %
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	growth hormone secretagogue receptor	Muscarinic acetylcholine receptor M2	466 aa	465 aa	20.6 %
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	Muscarinic acetylcholine receptor M2	466 aa	521 aa	28.4 %
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	biogenic amine receptor	Muscarinic acetylcholine receptor M2	466 aa	497 aa	23.3 %
Echinococcus granulosus	biogenic amine 5HT receptor	Muscarinic acetylcholine receptor M2	466 aa	521 aa	24.6 %
Schistosoma japonicum	Octopamine receptor 1, putative	Muscarinic acetylcholine receptor M2	466 aa	419 aa	21.5 %
Echinococcus multilocularis	g protein coupled receptor	Muscarinic acetylcholine receptor M2	466 aa	480 aa	19.6 %
Echinococcus granulosus	alpha 1A adrenergic receptor	Muscarinic acetylcholine receptor M2	466 aa	449 aa	19.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0016	0.008	0.0271
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0016	0.008	0.008
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0014	0.0044	0.0148
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.0947	0.0947
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0081	0.0275
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0016	0.008	0.0271
Entamoeba histolytica	hypothetical protein	0.0038	0.045	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0016	0.008	0.0271
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0068	0.0938	1
Echinococcus granulosus	jun protein	0.0177	0.2746	0.9316
Brugia malayi	nuclear hormone receptor	0.0016	0.008	0.008
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0016	0.008	0.0271
Onchocerca volvulus		0.0139	0.2117	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.01	0.1471	0.1471
Echinococcus granulosus	FTZ F1 alpha	0.0016	0.008	0.0271
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0081	0.0275
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0016	0.008	0.008
Entamoeba histolytica	hypothetical protein	0.0038	0.045	0.5
Echinococcus multilocularis	lamin dm0	0.0029	0.0288	0.0978
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0288	0.0978
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.0938	0.3182
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0044	0.0044
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0339	0.1151
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0016	0.008	0.0271
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0039	0.0452	0.1535
Toxoplasma gondii	aldehyde dehydrogenase	0.0068	0.0938	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0081	0.0275
Schistosoma mansoni	hypothetical protein	0.0069	0.0947	0.3214
Trypanosoma brucei	squalene monooxygenase, putative	0.0266	0.4217	1
Schistosoma mansoni	lamin	0.0029	0.0288	0.0978
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0039	0.0452	0.0452
Trypanosoma cruzi	squalene monooxygenase, putative	0.0266	0.4217	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.0938	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0339	0.1151
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0081	0.0081
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0016	0.008	0.008
Echinococcus multilocularis	geminin	0.019	0.2948	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0016	0.008	0.008
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0081	0.0081
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0016	0.008	0.0271
Schistosoma mansoni	jun-related protein	0.0144	0.2197	0.7453
Leishmania major	squalene monooxygenase-like protein	0.0266	0.4217	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0339	0.0339
Schistosoma mansoni	retinoic acid receptor RXR	0.0016	0.008	0.0271
Trypanosoma cruzi	squalene monooxygenase, putative	0.0266	0.4217	1
Schistosoma mansoni	hypothetical protein	0.019	0.2948	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0016	0.008	0.008
Loa Loa (eye worm)	hypothetical protein	0.0016	0.008	0.008
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0016	0.0081	0.5
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0081	0.0275
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0068	0.0938	0.3182
Schistosoma mansoni	thyroid hormone receptor	0.0016	0.008	0.0271
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0016	0.0081	0.5
Echinococcus granulosus	lamin dm0	0.0029	0.0288	0.0978
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0339	0.1151
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0016	0.008	0.008
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0039	0.0452	0.1535
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0288	0.0288
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0016	0.008	0.008
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0016	0.008	0.008
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0288	0.0288
Brugia malayi	ecdysteroid receptor	0.0016	0.008	0.008
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0068	0.0938	0.2072
Loa Loa (eye worm)	hypothetical protein	0.0617	1	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.008	0.008
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0339	0.0339
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0016	0.008	0.008
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.01	0.1471	0.1471
Loa Loa (eye worm)	hypothetical protein	0.01	0.1471	0.1471
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0039	0.0452	0.0452
Echinococcus granulosus	GPCR family 2	0.0032	0.0339	0.1151
Loa Loa (eye worm)	cytochrome P450 family protein	0.0051	0.0658	0.0658
Schistosoma mansoni	hypothetical protein	0.0032	0.0339	0.1151
Brugia malayi	hypothetical protein	0.0139	0.2117	0.2117
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0016	0.008	0.008
Schistosoma mansoni	hypothetical protein	0.0038	0.045	0.1526
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0069	0.0069
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.045	0.1526
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.01	0.1471	0.1471
Schistosoma mansoni	hypothetical protein	0.0032	0.0339	0.1151
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0339	0.1151
Schistosoma mansoni	nuclear hormone receptor	0.0016	0.008	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0368	0.0368
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0339	0.0339
Schistosoma mansoni	hypothetical protein	0.0032	0.0339	0.1151
Echinococcus granulosus	geminin	0.019	0.2948	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0016	0.008	0.0271
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0016	0.008	0.008
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0016	0.008	0.008
Loa Loa (eye worm)	hypothetical protein	0.0016	0.008	0.008
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0016	0.008	0.0271
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0016	0.008	0.008
Brugia malayi	intermediate filament protein	0.0029	0.0288	0.0288
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0016	0.008	0.0271
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.0938	0.3182
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.045	0.1526
Schistosoma mansoni	hypothetical protein	0.0032	0.0339	0.1151
Brugia malayi	hypothetical protein	0.0038	0.045	0.045
Schistosoma mansoni	hypothetical protein	0.019	0.2948	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0016	0.008	0.0271
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0016	0.008	0.0271
Schistosoma mansoni	hypothetical protein	0.0144	0.2197	0.7453
Echinococcus granulosus	ecdysone induced protein 78C	0.0016	0.008	0.0271
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.045	0.1526
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0081	0.0275
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0081	0.0275
Schistosoma mansoni	coup transcription factor	0.0016	0.008	0.0271
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0288	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0016	0.008	0.008
Schistosoma mansoni	voltage-gated potassium channel	0.0042	0.0511	0.1733
Onchocerca volvulus		0.0029	0.0288	0.1022
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0081	0.0081
Brugia malayi	steroid hormone receptor	0.0016	0.008	0.008
Brugia malayi	nuclear receptor NHR-88	0.0016	0.008	0.008
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0339	0.1151
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0016	0.008	0.008
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0016	0.008	0.0271
Schistosoma mansoni	lamin	0.0029	0.0288	0.0978
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0016	0.008	0.0271
Schistosoma mansoni	hypothetical protein	0.0055	0.0722	0.2449
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0035	0.0035
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0016	0.008	0.0271
Brugia malayi	photoreceptor-specific nuclear receptor	0.0016	0.008	0.008
Loa Loa (eye worm)	hypothetical protein	0.0173	0.2666	0.2666
Loa Loa (eye worm)	steroid hormone receptor	0.0016	0.008	0.008
Entamoeba histolytica	hypothetical protein	0.0038	0.045	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.0938	0.5
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0014	0.0044	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0016	0.008	0.008
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0036	0.041	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0016	0.008	0.0271
Echinococcus granulosus	lamin	0.0029	0.0288	0.0978
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0035	0.0035
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0016	0.008	0.0271
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0177	0.2746	0.9316
Loa Loa (eye worm)	hypothetical protein	0.0028	0.028	0.028
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0288	0.0288
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0339	0.0339
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.0938	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0016	0.008	0.0271
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0016	0.008	0.0271
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0016	0.008	0.008
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0947	0.0947
Brugia malayi	bZIP transcription factor family protein	0.0177	0.2746	0.2746
Loa Loa (eye worm)	hypothetical protein	0.0016	0.008	0.008
Onchocerca volvulus		0.0029	0.0288	0.1022
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0036	0.041	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0016	0.008	0.0271
Schistosoma mansoni	thyroid hormone receptor	0.0016	0.008	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0016	0.008	0.008
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0016	0.008	0.0271
Echinococcus multilocularis	FTZ F1 alpha	0.0016	0.008	0.0271
Brugia malayi	Cytochrome P450 family protein	0.0051	0.0658	0.0658
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0016	0.008	0.0271
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0016	0.008	0.0271
Echinococcus granulosus	intermediate filament protein	0.0029	0.0288	0.0978
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0016	0.008	0.0271
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0016	0.008	0.008
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0068	0.0938	0.3182
Echinococcus multilocularis	lamin	0.0029	0.0288	0.0978
Entamoeba histolytica	hypothetical protein	0.0038	0.045	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.008	0.008
Brugia malayi	Steroid receptor seven-up type 2	0.0016	0.008	0.008
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0016	0.008	0.008
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0081	0.0275
Echinococcus multilocularis	jun protein	0.0177	0.2746	0.9316
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0016	0.008	0.008
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0177	0.2746	0.9316
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.008	0.008
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0016	0.008	0.008
Schistosoma mansoni	voltage-gated potassium channel	0.0042	0.0511	0.1733
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0069	0.0069
Echinococcus multilocularis	musashi	0.0029	0.0288	0.0978
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0016	0.008	0.008

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= -6.94	Ability to dissociate radioligand [3H]-NMS from muscarinic acetylcholine receptor M2 of porcine heart	ChEMBL.	12672239
Log EC50 (binding)	= 6.94	Ability to dissociate radioligand [3H]-NMS from muscarinic acetylcholine receptor M2 of porcine heart	ChEMBL.	12672239

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

No external resources registered for this compound

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 39920