TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.716 | Formula: C21H15Cl3N2O
H donors: 1 H acceptors: 1 LogP: 5.61 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(c(c1)Cl)C[n+]1ccc(cc1)/C=C\1/C(=O)Nc2c1cccc2.[Cl-]
InChi: 1S/C21H14Cl2N2O.ClH/c22-16-6-5-15(19(23)12-16)13-25-9-7-14(8-10-25)11-18-17-3-1-2-4-20(17)24-21(18)26;/h1-12H,13H2;1H
InChiKey: MQXYPBSMFIDYGZ-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
Electrophorus electricus	Acetylcholinesterase	Starlite/ChEMBL	References
Equus caballus	Cholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %
Echinococcus granulosus	neuroligin	Cholinesterase	574 aa	492 aa	24.4 %
Onchocerca volvulus		Cholinesterase	574 aa	578 aa	25.3 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	633 aa	549 aa	30.4 %
Onchocerca volvulus	Putative nuclear protein	Cholinesterase	574 aa	572 aa	40.9 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Cholinesterase	574 aa	554 aa	36.1 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Schistosoma japonicum	ko:K01050 cholinesterase [EC3.1.1.8], putative	Cholinesterase	574 aa	577 aa	36.9 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %
Onchocerca volvulus	Galectin homolog	Cholinesterase	574 aa	531 aa	39.7 %
Onchocerca volvulus		Cholinesterase	574 aa	551 aa	29.9 %
Schistosoma mansoni	gliotactin	Cholinesterase	574 aa	587 aa	27.9 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	633 aa	622 aa	24.9 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	538 aa	31.4 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0093	0.3621	1
Brugia malayi	Tubulin alpha-2 chain	0.0093	0.3621	0.3621
Plasmodium falciparum	alpha tubulin 2	0.0093	0.3621	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0093	0.3621	1
Brugia malayi	Tubulin alpha chain	0.0093	0.3621	0.3621
Loa Loa (eye worm)	tubulin beta-4 chain	0.0093	0.3621	0.3621
Trypanosoma cruzi	beta tubulin, putative	0.0093	0.3621	0.5
Giardia lamblia	Beta tubulin	0.0093	0.3621	0.5
Plasmodium vivax	tubulin alpha chain, putative	0.0093	0.3621	0.5
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Giardia lamblia	Gamma tubulin	0.0093	0.3621	0.5
Toxoplasma gondii	beta-1 tubulin, putative	0.0093	0.3621	0.5
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Brugia malayi	tubulin alpha-2 chain	0.0093	0.3621	0.3621
Trichomonas vaginalis	tubulin beta chain, putative	0.0093	0.3621	1
Brugia malayi	Tubulin gamma chain	0.0093	0.3621	0.3621
Giardia lamblia	Beta tubulin	0.0093	0.3621	0.5
Leishmania major	gamma-tubulin	0.0093	0.3621	0.5
Loa Loa (eye worm)	BEN-1 protein	0.0093	0.3621	0.3621
Trichomonas vaginalis	tubulin gamma chain, putative	0.0093	0.3621	1
Trypanosoma brucei	beta tubulin	0.0093	0.3621	1
Trypanosoma cruzi	epsilon tubulin, putative	0.0093	0.3621	0.5
Toxoplasma gondii	alpha tubulin TUBA1	0.0093	0.3621	0.5
Leishmania major	alpha tubulin	0.0093	0.3621	0.5
Leishmania major	epsilon tubulin, putative	0.0093	0.3621	0.5
Trichomonas vaginalis	tubulin, putative	0.0093	0.3621	1
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1
Plasmodium falciparum	tubulin gamma chain	0.0093	0.3621	0.5
Trypanosoma cruzi	epsilon tubulin, putative	0.0093	0.3621	0.5
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0093	0.3621	0.3621
Trypanosoma brucei	beta tubulin	0.0093	0.3621	1
Loa Loa (eye worm)	tubulin alpha chain	0.0093	0.3621	0.3621
Loa Loa (eye worm)	tubulin beta-2A chain	0.0093	0.3621	0.3621
Onchocerca volvulus		0.0052	0	0.5
Leishmania major	alpha tubulin	0.0093	0.3621	0.5
Leishmania major	alpha tubulin	0.0093	0.3621	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0093	0.3621	1
Loa Loa (eye worm)	tubulin gamma chain	0.0093	0.3621	0.3621
Echinococcus granulosus	acetylcholinesterase	0.0164	1	1
Trypanosoma brucei	beta tubulin	0.0093	0.3621	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0093	0.3621	1
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0093	0.3621	0.5
Leishmania major	alpha tubulin	0.0093	0.3621	0.5
Trypanosoma brucei	beta tubulin	0.0093	0.3621	1
Trypanosoma brucei	alpha tubulin	0.0093	0.3621	1
Toxoplasma gondii	beta-tubulin, putative	0.0093	0.3621	0.5
Trypanosoma brucei	beta tubulin	0.0093	0.3621	1
Echinococcus multilocularis	acetylcholinesterase	0.0164	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0093	0.3621	1
Loa Loa (eye worm)	tubulin beta chain	0.0093	0.3621	0.3621
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Toxoplasma gondii	beta tubulin	0.0093	0.3621	0.5
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Trypanosoma brucei	alpha tubulin	0.0093	0.3621	1
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Giardia lamblia	Alpha-tubulin	0.0093	0.3621	0.5
Echinococcus granulosus	carboxylesterase 5A	0.0164	1	1
Entamoeba histolytica	tubulin family protein	0.0093	0.3621	0.5
Plasmodium vivax	tubulin alpha chain, putative	0.0093	0.3621	0.5
Loa Loa (eye worm)	hypothetical protein	0.0093	0.3621	0.3621
Loa Loa (eye worm)	alpha-tubulin	0.0093	0.3621	0.3621
Trichomonas vaginalis	tubulin beta chain, putative	0.0093	0.3621	1
Entamoeba histolytica	tubulin alpha-1 chain	0.0093	0.3621	0.5
Loa Loa (eye worm)	BEN-1 protein	0.0093	0.3621	0.3621
Trichomonas vaginalis	tubulin beta chain, putative	0.0093	0.3621	1
Leishmania major	alpha tubulin	0.0093	0.3621	0.5
Plasmodium vivax	tubulin epsilon chain, putative	0.0093	0.3621	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	1	1
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Entamoeba histolytica	tubulin family protein	0.0093	0.3621	0.5
Leishmania major	alpha tubulin	0.0093	0.3621	0.5
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	1	1
Trypanosoma brucei	alpha tubulin	0.0093	0.3621	1
Loa Loa (eye worm)	carboxylesterase	0.0164	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0093	0.3621	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0093	0.3621	0.3621
Trypanosoma cruzi	tubulin gamma chain	0.0093	0.3621	0.5
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Loa Loa (eye worm)	tubulin alpha chain	0.0093	0.3621	0.3621
Echinococcus granulosus	acetylcholinesterase	0.0164	1	1
Trypanosoma brucei	epsilon tubulin	0.0093	0.3621	1
Leishmania major	alpha tubulin	0.0093	0.3621	0.5
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Entamoeba histolytica	tubulin alpha chain, putative	0.0093	0.3621	0.5
Trichomonas vaginalis	tubulin alpha chain, putative	0.0093	0.3621	1
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Loa Loa (eye worm)	beta-tubulin	0.0093	0.3621	0.3621
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Plasmodium falciparum	alpha tubulin 1	0.0093	0.3621	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0164	1	1
Plasmodium falciparum	tubulin epsilon chain, putative	0.0093	0.3621	0.5
Leishmania major	alpha tubulin	0.0093	0.3621	0.5
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Toxoplasma gondii	alpha-tubulin I, putative	0.0093	0.3621	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.0093	0.3621	1
Trypanosoma brucei	epsilon tubulin	0.0093	0.3621	1
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Brugia malayi	beta-tubulin, identical	0.0093	0.3621	0.3621
Giardia lamblia	Alpha-tubulin	0.0093	0.3621	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0093	0.3621	1
Echinococcus multilocularis	carboxylesterase 5A	0.0164	1	1
Leishmania major	beta tubulin	0.0093	0.3621	0.5
Trypanosoma brucei	alpha tubulin	0.0093	0.3621	1
Brugia malayi	tubulin alpha chain - mouse	0.0093	0.3621	0.3621
Plasmodium vivax	tubulin gamma chain, putative	0.0093	0.3621	0.5
Giardia lamblia	Beta tubulin	0.0093	0.3621	0.5
Plasmodium falciparum	tubulin beta chain	0.0093	0.3621	0.5
Leishmania major	alpha tubulin	0.0093	0.3621	0.5
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0093	0.3621	0.3621
Leishmania major	alpha tubulin	0.0093	0.3621	0.5
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0093	0.3621	1
Brugia malayi	alpha-tubulin	0.0093	0.3621	0.3621
Brugia malayi	Tubulin beta-1 chain	0.0093	0.3621	0.3621
Leishmania major	alpha tubulin	0.0093	0.3621	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0093	0.3621	1
Leishmania major	alpha tubulin	0.0093	0.3621	0.5
Brugia malayi	Tubulin alpha-2 chain	0.0093	0.3621	0.3621
Trypanosoma cruzi	alpha tubulin, putative	0.0093	0.3621	0.5
Brugia malayi	Carboxylesterase family protein	0.0164	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0093	0.3621	1
Entamoeba histolytica	tubulin gamma chain	0.0093	0.3621	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0093	0.3621	1
Plasmodium vivax	tubulin beta chain, putative	0.0093	0.3621	0.5
Trypanosoma brucei	epsilon tubulin	0.0093	0.3621	1
Trypanosoma brucei	tubulin gamma chain	0.0093	0.3621	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 257.6 nM	Inhibition of electric eel AChE using acetylthiocholine iodide substrate by Ellman method based spectrophotometry	ChEMBL.	25036795
IC50 (binding)	= 2500 nM	Inhibition of equine serum BuChE using butyrylthiocholine iodide substrate by Ellman method based spectrophotometry	ChEMBL.	25036795

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: CHEMBL3318409

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 920968