TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 640.495 | Formula: C32H40Br2N4
H donors: 0 H acceptors: 0 LogP: 8.72 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CN(c1cc[n+](cc1)Cc1ccc(cc1)CCCCc1ccc(cc1)C[n+]1ccc(cc1)N(C)C)C.[Br-].[Br-]
InChi: 1S/C32H40N4.2BrH/c1-33(2)31-17-21-35(22-18-31)25-29-13-9-27(10-14-29)7-5-6-8-28-11-15-30(16-12-28)26-36-23-19-32(20-24-36)34(3)4;;/h9-24H,5-8,25-26H2,1-4H3;2*1H/q+2;;/p-2
InChiKey: YLHINOUDZGYMNO-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Bos taurus	Acetylcholinesterase	Starlite/ChEMBL	References
Equus caballus	Butyrylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

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

By sequence similarity to non orthologous known druggable targets

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	carboxylesterase	0.0028	0.008	0.008
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.2753	0.2753
Loa Loa (eye worm)	hypothetical protein	0.009	0.1296	0.1296
Schistosoma mansoni	serine/threonine protein kinase	0.0462	0.8622	0.8622
Schistosoma mansoni	tyrosine kinase	0.0246	0.437	0.437
Brugia malayi	Carboxylesterase family protein	0.0028	0.008	0.008
Echinococcus granulosus	acetylcholinesterase	0.0164	0.2753	0.2753
Echinococcus multilocularis	netrin receptor unc 5	0.009	0.1296	0.1296
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.008	0.008
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.009	0.1296	0.1296
Brugia malayi	Carboxylesterase family protein	0.0028	0.008	0.008
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.008	0.008
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.008	0.008
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.008	0.008
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.008	0.008
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.008	0.008
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.008	0.5
Brugia malayi	Death domain containing protein	0.009	0.1296	0.1296
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.2753	0.2753
Echinococcus granulosus	epidermal growth factor receptor	0.0246	0.437	0.437
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0025	0.003	0.003
Loa Loa (eye worm)	hypothetical protein	0.0028	0.008	0.008
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.008	0.5
Schistosoma mansoni	tyrosine kinase	0.0235	0.4152	0.4152
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.008	0.008
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.009	0.1296	0.1296
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.2753	0.2753
Echinococcus multilocularis		0.0069	0.0886	0.0886
Brugia malayi	Carboxylesterase family protein	0.0164	0.2753	0.2753
Schistosoma mansoni	ankyrin 23/unc44	0.009	0.1296	0.1296
Schistosoma mansoni	tyrosine kinase	0.0235	0.4152	0.4152
Schistosoma mansoni	gliotactin	0.0028	0.008	0.008
Echinococcus granulosus	c-Jun N-terminal kinases	0.0462	0.8622	0.8622
Loa Loa (eye worm)	hypothetical protein	0.0164	0.2753	0.2753
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.008	0.5
Loa Loa (eye worm)	hypothetical protein	0.009	0.1296	0.1296
Brugia malayi	Uncoordinated protein 44	0.009	0.1296	0.1296
Echinococcus granulosus	netrin receptor unc 5	0.009	0.1296	0.1296
Schistosoma mansoni	hypothetical protein	0.009	0.1296	0.1296
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.009	0.1296	0.1296
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.008	0.008
Brugia malayi	Protein kinase domain containing protein	0.0298	0.5385	0.5385
Schistosoma mansoni	acetylcholinesterase	0.0028	0.008	0.008
Loa Loa (eye worm)	hypothetical protein	0.0028	0.008	0.008
Echinococcus multilocularis	c Jun NH2 terminal kinase	0.0462	0.8622	0.8622
Brugia malayi	Carboxylesterase family protein	0.0028	0.008	0.008
Echinococcus granulosus	epidermal growth factor receptor	0.0246	0.437	0.437
Schistosoma mansoni	tyrosine kinase	0.0246	0.437	0.437
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.2753	0.2753
Echinococcus granulosus	neuroligin	0.0028	0.008	0.008
Loa Loa (eye worm)	hypothetical protein	0.0287	0.5167	0.5167
Echinococcus granulosus	tyrosine protein kinase shark	0.0233	0.4107	0.4107
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.009	0.1296	0.1296
Loa Loa (eye worm)	hypothetical protein	0.0164	0.2753	0.2753
Echinococcus multilocularis	tyrosine protein kinase shark	0.0233	0.4107	0.4107
Brugia malayi	Carboxylesterase family protein	0.0164	0.2753	0.2753
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.008	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.008	0.008
Echinococcus multilocularis	epidermal growth factor receptor	0.0246	0.437	0.437
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0246	0.437	0.437
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.008	0.008
Brugia malayi	Carboxylesterase family protein	0.0028	0.008	0.008
Schistosoma mansoni	netrin receptor unc5	0.009	0.1296	0.1296
Echinococcus granulosus	death domain containing protein	0.009	0.1296	0.1296
Echinococcus granulosus	acetylcholinesterase	0.0164	0.2753	0.2753
Loa Loa (eye worm)	hypothetical protein	0.0028	0.008	0.008
Loa Loa (eye worm)	hypothetical protein	0.0028	0.008	0.008
Loa Loa (eye worm)	hypothetical protein	0.0028	0.008	0.008
Mycobacterium ulcerans	carboxylesterase, LipT	0.0028	0.008	0.5
Onchocerca volvulus	Netrin receptor homolog	0.009	0.1296	1
Schistosoma mansoni	tyrosine kinase	0.0224	0.3934	0.3934
Loa Loa (eye worm)	carboxylesterase	0.0028	0.008	0.008
Loa Loa (eye worm)	carboxylesterase	0.0164	0.2753	0.2753
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.2753	0.2753
Brugia malayi	Furin-like cysteine rich region family protein	0.0246	0.437	0.437
Echinococcus granulosus	Ankyrin	0.009	0.1296	0.1296
Brugia malayi	Stress-activated protein kinase jnk-1	0.0462	0.8622	0.8622
Schistosoma mansoni	tyrosine kinase	0.0235	0.4152	0.4152
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.2753	0.2753
Loa Loa (eye worm)	CMGC/MAPK/JNK protein kinase	0.0462	0.8622	0.8622
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0246	0.437	0.437
Brugia malayi	hypothetical protein	0.0028	0.008	0.008
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.008	0.008
Echinococcus multilocularis	neuroligin	0.0028	0.008	0.008
Brugia malayi	Immunoglobulin I-set domain containing protein	0.009	0.1296	0.1296
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.008	0.008
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.008	0.5
Brugia malayi	Protein kinase domain containing protein	0.0091	0.1327	0.1327
Echinococcus multilocularis	epidermal growth factor receptor	0.0246	0.437	0.437
Schistosoma mansoni	tyrosine kinase	0.0246	0.437	0.437
Echinococcus multilocularis	Ankyrin	0.009	0.1296	0.1296
Loa Loa (eye worm)	hypothetical protein	0.0028	0.008	0.008
Schistosoma mansoni	tyrosine kinase	0.0233	0.4107	0.4107

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.252 uM	Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay	ChEMBL.	21417225
IC50 (binding)	= 0.372 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: CHEMBL1771545

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1512578