TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 256.729 | Formula: C12H17ClN2O2
H donors: 1 H acceptors: 1 LogP: 2.87 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CN(C(=O)Oc1cccc2c1CCN2)CC.Cl
InChi: 1S/C12H16N2O2.ClH/c1-3-14(2)12(15)16-11-6-4-5-10-9(11)7-8-13-10;/h4-6,13H,3,7-8H2,1-2H3;1H
InChiKey: OXHZNBHPPOMDRM-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
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
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], 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
Brugia malayi	Carboxylesterase family protein	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)	carboxylesterase	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	carboxylesterase 5A	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
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
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
Echinococcus multilocularis	carboxylesterase 5A	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	Putative nuclear protein	Acetylcholinesterase	613 aa	572 aa	41.6 %
Echinococcus granulosus	neuroligin	Butyrylcholinesterase	602 aa	492 aa	24.2 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	613 aa	26.8 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	613 aa	627 aa	34.0 %
Onchocerca volvulus		Acetylcholinesterase	613 aa	552 aa	31.3 %
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 %
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 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	613 aa	564 aa	30.3 %
Schistosoma mansoni	gliotactin	Butyrylcholinesterase	602 aa	587 aa	28.1 %
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		Acetylcholinesterase	613 aa	565 aa	26.0 %
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	neuroligin	0.0028	0.065	0.065
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.065	0.5
Schistosoma mansoni	tyrosine kinase	0.0012	0.0137	0.014
Loa Loa (eye worm)	hypothetical protein	0.0028	0.065	0.1232
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0305	1	1
Echinococcus granulosus	NCK adaptor protein	0.0011	0.0085	0.0085
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0011	0.0085	0.0153
Mycobacterium ulcerans	carboxylesterase, LipT	0.0028	0.065	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.065	0.0662
Loa Loa (eye worm)	hypothetical protein	0.0028	0.065	0.1232
Schistosoma mansoni	tyrosine kinase	0.0012	0.0137	0.014
Brugia malayi	Tyrosine-protein kinase abl-1	0.0012	0.0137	0.0253
Brugia malayi	Variant SH3 domain containing protein	0.0011	0.0085	0.0153
Schistosoma mansoni	tyrosine kinase	0.0012	0.0137	0.014
Loa Loa (eye worm)	hypothetical protein	0.0028	0.065	0.1232
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.065	0.065
Echinococcus granulosus	neuroligin	0.0028	0.065	0.065
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0012	0.0137	0.0137
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0012	0.0137	0.0137
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0012	0.0137	0.0137
Brugia malayi	Carboxylesterase family protein	0.0028	0.065	0.1232
Schistosoma mansoni	nck2/grb4	0.0011	0.0085	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0164	0.5242	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.065	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.5242	0.5242
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.5242	0.5242
Brugia malayi	hypothetical protein	0.0028	0.065	0.1232
Onchocerca volvulus		0.0028	0.065	0.5
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0011	0.0085	0.0086
Entamoeba histolytica	hypothetical protein	0.0008	0	0.5
Schistosoma mansoni	growth factor receptor-bound protein	0.0011	0.0085	0.0086
Brugia malayi	Carboxylesterase family protein	0.0028	0.065	0.1232
Onchocerca volvulus		0.0028	0.065	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0012	0.0137	0.0137
Echinococcus multilocularis	NCK adaptor protein	0.0011	0.0085	0.0085
Brugia malayi	Sex muscle abnormal protein 5	0.0011	0.0085	0.0153
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0012	0.0137	0.0137
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0012	0.0137	0.0137
Schistosoma mansoni	acetylcholinesterase	0.0028	0.065	0.0662
Loa Loa (eye worm)	SRC-1	0.0012	0.0137	0.0253
Brugia malayi	Variant SH3 domain containing protein	0.0011	0.0085	0.0153
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0012	0.0137	0.0137
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0012	0.0137	0.0137
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0012	0.0137	0.014
Brugia malayi	Carboxylesterase family protein	0.0164	0.5242	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.5242	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.065	0.1232
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0012	0.0137	0.0137
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0012	0.0137	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0085	0.0153
Brugia malayi	SRC-1	0.0012	0.0137	0.0253
Echinococcus granulosus	acetylcholinesterase	0.0164	0.5242	0.5242
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.065	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.065	0.5
Schistosoma mansoni	tyrosine kinase	0.0012	0.0137	0.014
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.065	0.0662
Brugia malayi	Carboxylesterase family protein	0.0028	0.065	0.1232
Onchocerca volvulus		0.0028	0.065	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.065	0.5
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0012	0.0137	0.0137
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0012	0.0137	0.0137
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0012	0.0137	0.0137
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0012	0.0137	0.0137
Loa Loa (eye worm)	carboxylesterase	0.0028	0.065	0.1232
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0012	0.0137	0.0137
Loa Loa (eye worm)	carboxylesterase	0.0028	0.065	0.1232
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.5242	0.5339
Loa Loa (eye worm)	hypothetical protein	0.0028	0.065	0.1232
Loa Loa (eye worm)	hypothetical protein	0.0028	0.065	0.1232
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.5242	0.5242
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.065	0.065
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.065	0.0662
Schistosoma mansoni	growth factor receptor-bound protein	0.0011	0.0085	0.0086
Echinococcus granulosus	c src tyrosine kinase	0.0012	0.0137	0.0137
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.065	0.065
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.065	0.065
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.5242	0.5242
Schistosoma mansoni	vav2	0.0009	0.0005	0.0005
Schistosoma mansoni	adapter molecule crk	0.0011	0.0085	0.0086
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.065	0.0662
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0012	0.0137	0.0137
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0011	0.0085	0.0153
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0012	0.0137	0.0137
Loa Loa (eye worm)	carboxylesterase	0.0164	0.5242	1
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0011	0.0085	0.0085
Echinococcus granulosus	growth factor receptor bound protein 2	0.0011	0.0085	0.0085
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.065	0.0662
Schistosoma mansoni	gliotactin	0.0028	0.065	0.0662
Brugia malayi	Carboxylesterase family protein	0.0028	0.065	0.1232
Echinococcus granulosus	acetylcholinesterase	0.0164	0.5242	0.5242
Schistosoma mansoni	tyrosine kinase	0.0299	0.9818	1
Echinococcus multilocularis	c src tyrosine kinase	0.0012	0.0137	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0028	0.065	0.1232
Loa Loa (eye worm)	hypothetical protein	0.0164	0.5242	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0012	0.0137	0.0137
Onchocerca volvulus		0.0028	0.065	0.5
Brugia malayi	Carboxylesterase family protein	0.0164	0.5242	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.065	0.065
Onchocerca volvulus		0.0028	0.065	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.065	0.065

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.7 uM	Inhibition of equine BuChE after 120 mins by Ellman's method	ChEMBL.	23151013
IC50 (binding)	= 7.2 uM	Inhibition of bovine AChE after 120 mins by Ellman's method	ChEMBL.	23151013

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: CHEMBL2177715

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 1716917