TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 748.676 | Formula: C40H52Br2N4
H donors: 2 H acceptors: 0 LogP: 12.06 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: C(Cc1ccc(cc1)C[n+]1ccc(cc1)NC1CCCCC1)CCc1ccc(cc1)C[n+]1ccc(cc1)NC1CCCCC1.[Br-].[Br-]
InChi: 1S/C40H50N4.2BrH/c1-3-11-37(12-4-1)41-39-23-27-43(28-24-39)31-35-19-15-33(16-20-35)9-7-8-10-34-17-21-36(22-18-34)32-44-29-25-40(26-30-44)42-38-13-5-2-6-14-38;;/h15-30,37-38H,1-14,31-32H2;2*1H
InChiKey: QWDJVRALAPXWAS-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
Equus caballus	Butyrylcholinesterase	Starlite/ChEMBL	References
Bos taurus	Acetylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	acetylcholinesterase 1	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	carboxylesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Acetylcholinesterase	613 aa	552 aa	31.3 %
Onchocerca volvulus	Putative nuclear protein	Acetylcholinesterase	613 aa	572 aa	41.6 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	613 aa	627 aa	33.8 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	613 aa	569 aa	31.3 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	613 aa	564 aa	30.3 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	613 aa	534 aa	23.2 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	613 aa	627 aa	34.0 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	565 aa	26.0 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	613 aa	491 aa	26.7 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	613 aa	527 aa	32.3 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	613 aa	601 aa	23.6 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	613 aa	26.8 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Acetylcholinesterase	613 aa	511 aa	39.9 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	613 aa	573 aa	26.5 %
Echinococcus granulosus	neuroligin	Butyrylcholinesterase	602 aa	492 aa	24.2 %
Schistosoma mansoni	gliotactin	Butyrylcholinesterase	602 aa	587 aa	28.1 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	613 aa	561 aa	24.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	putative neuropeptide receptor NPR1	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Brugia malayi	G protein-coupled receptor	0.0064	0.0287	0.0649
Onchocerca volvulus		0.0064	0.0287	0.5
Brugia malayi	larval opioid receptor	0.0064	0.0287	0.0649
Brugia malayi	follicle stimulating hormone receptor	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Brugia malayi	hypothetical protein	0.0064	0.0287	0.0649
Onchocerca volvulus		0.0064	0.0287	0.5
Brugia malayi	Dopamine receptor protein 2	0.0064	0.0287	0.0649
Loa Loa (eye worm)	G-protein coupled receptor	0.0064	0.0287	0.0649
Onchocerca volvulus		0.0064	0.0287	0.5
Brugia malayi	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	neuropeptide F receptor	0.0064	0.0287	0.0649
Brugia malayi	putative neuropeptide receptor	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0064	0.0287	0.5
Echinococcus granulosus	acetylcholinesterase	0.0164	0.4425	0.8216
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.4425	0.8216
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0064	0.0287	0.5
Brugia malayi	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0164	0.4425	1
Brugia malayi	Cytochrome P450 family protein	0.0121	0.2648	0.5984
Brugia malayi	Serotonin receptor	0.0064	0.0287	0.0649
Onchocerca volvulus		0.0064	0.0287	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Onchocerca volvulus		0.0064	0.0287	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Onchocerca volvulus		0.0064	0.0287	0.5
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Brugia malayi	Carboxylesterase family protein	0.0164	0.4425	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Brugia malayi	neuropeptide F receptor	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Onchocerca volvulus		0.0064	0.0287	0.5
Onchocerca volvulus		0.0064	0.0287	0.5
Brugia malayi	hypothetical protein	0.0064	0.0287	0.0649
Brugia malayi	neuropeptide F receptor	0.0064	0.0287	0.0649
Brugia malayi	RE15519p	0.0064	0.0287	0.0649
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0141	0.3477	0.3477
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.4425	0.8216
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Onchocerca volvulus		0.0064	0.0287	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Brugia malayi	G protein-coupled receptor F59B2.13	0.0064	0.0287	0.0649
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.4425	0.8216
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	neuropeptide F receptor	0.0064	0.0287	0.0649
Brugia malayi	Melatonin receptor type 1A	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Brugia malayi	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	TYRA-2 protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.4425	1
Brugia malayi	GnHR receptor homolog	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0064	0.0287	0.0649
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0064	0.0287	0.0649
Brugia malayi	ORL1-like opioid receptor	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Brugia malayi	Carboxylesterase family protein	0.0164	0.4425	1
Onchocerca volvulus		0.0064	0.0287	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0164	0.4425	1
Onchocerca volvulus		0.0064	0.0287	0.5
Brugia malayi	hypothetical protein	0.0064	0.0287	0.0649
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Onchocerca volvulus		0.0064	0.0287	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Brugia malayi	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Onchocerca volvulus		0.0064	0.0287	0.5
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0064	0.0287	0.0649
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0157	0.414	0.5
Brugia malayi	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Brugia malayi	sulfakinin receptor protein	0.0064	0.0287	0.0649
Brugia malayi	Serotonin receptor	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Onchocerca volvulus		0.0064	0.0287	0.5
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0064	0.0287	0.0649
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Mycobacterium ulcerans	hypothetical protein	0.0157	0.414	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	carboxylesterase	0.0164	0.4425	1
Onchocerca volvulus		0.0064	0.0287	0.5
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	G-protein coupled receptor	0.0064	0.0287	0.0649
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.4425	0.4489
Loa Loa (eye worm)	melatonin receptor type 1A	0.0064	0.0287	0.0649
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0064	0.0287	0.0649
Loa Loa (eye worm)	cytochrome P450 family protein	0.0121	0.2648	0.5984
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0185	0.5324	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Brugia malayi	AKH receptor	0.0064	0.0287	0.0649
Brugia malayi	G-protein coupled receptor	0.0064	0.0287	0.0649
Brugia malayi	hypothetical protein	0.0064	0.0287	0.0649
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0141	0.3477	0.3477
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Brugia malayi	hypothetical protein	0.0064	0.0287	0.0649
Schistosoma mansoni	hypothetical protein	0.0286	0.9506	1
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0185	0.5324	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Onchocerca volvulus		0.0064	0.0287	0.5
Brugia malayi	G-protein coupled receptor	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Brugia malayi	Dopamine receptor	0.0064	0.0287	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Brugia malayi	Dopamine receptor protein 1	0.0064	0.0287	0.0649
Echinococcus granulosus	acetylcholinesterase	0.0164	0.4425	0.8216
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.4425	0.8216
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0287	0.0649
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0141	0.3477	0.3477
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0064	0.0287	0.0649
Onchocerca volvulus		0.0064	0.0287	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.1 uM	Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay	ChEMBL.	21417225
IC50 (binding)	= 0.206 uM	Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay	ChEMBL.	21417225

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: CHEMBL1771547

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1510157