TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 294.346 | Formula: C15H22N2O4
H donors: 0 H acceptors: 1 LogP: 1.12 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OC(=O)N(C)C)CN1CCOCC1
InChi: 1S/C15H22N2O4/c1-16(2)15(18)21-13-5-4-12(10-14(13)19-3)11-17-6-8-20-9-7-17/h4-5,10H,6-9,11H2,1-3H3
InChiKey: LJOJRTVRORHJQG-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
Rattus norvegicus	Acetylcholinesterase	Starlite/ChEMBL	References
Rattus norvegicus	Butyrylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	acetylcholinesterase	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 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	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
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
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
Loa Loa (eye worm)	hypothetical 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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	614 aa	642 aa	34.0 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	614 aa	547 aa	32.5 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	614 aa	573 aa	30.5 %
Brugia malayi	Carboxylesterase family protein	Butyrylcholinesterase	597 aa	537 aa	31.7 %
Onchocerca volvulus	Putative nuclear protein	Acetylcholinesterase	614 aa	577 aa	40.7 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	614 aa	570 aa	25.4 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	614 aa	507 aa	26.4 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	614 aa	496 aa	24.0 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	614 aa	642 aa	34.1 %
Onchocerca volvulus		Acetylcholinesterase	614 aa	583 aa	30.7 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	614 aa	602 aa	24.3 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Acetylcholinesterase	614 aa	531 aa	39.7 %
Onchocerca volvulus		Acetylcholinesterase	614 aa	581 aa	27.0 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	614 aa	564 aa	29.8 %
Onchocerca volvulus		Acetylcholinesterase	614 aa	632 aa	25.6 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	614 aa	574 aa	24.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0061	0.1509	0.1509
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0061	0.1509	0.1509
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0061	0.1509	0.1509
Schistosoma mansoni	tyrosine kinase	0.0063	0.1663	0.1689
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0063	0.1663	0.1663
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.8172	0.8172
Echinococcus multilocularis	carboxylesterase 5A	0.0164	0.8172	0.8172
Brugia malayi	Variant SH3 domain containing protein	0.004	0.0154	0.0188
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.004	0.0154	0.0188
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0063	0.1663	0.1663
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0063	0.1663	0.1663
Loa Loa (eye worm)	TK/FER protein kinase	0.0061	0.1509	0.1847
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0061	0.1509	0.1509
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0192	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0164	0.8172	0.8172
Schistosoma mansoni	adapter molecule crk	0.004	0.0154	0.0156
Echinococcus granulosus	tyrosine kinase	0.0061	0.1509	0.1509
Echinococcus granulosus	carboxylesterase 5A	0.0164	0.8172	0.8172
Onchocerca volvulus		0.0061	0.1509	1
Brugia malayi	Variant SH3 domain containing protein	0.004	0.0154	0.0188
Loa Loa (eye worm)	TK/FER protein kinase	0.0061	0.1509	0.1847
Onchocerca volvulus		0.0061	0.1509	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0063	0.1663	0.1663
Echinococcus granulosus	acetylcholinesterase	0.0164	0.8172	0.8172
Echinococcus granulosus	growth factor receptor bound protein 2	0.004	0.0154	0.0154
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0063	0.1663	0.1663
Schistosoma mansoni	tyrosine kinase	0.019	0.9846	1
Brugia malayi	Protein kinase domain containing protein	0.0061	0.1509	0.1847
Echinococcus multilocularis	tyrosine protein kinase shark	0.0061	0.1509	0.1509
Schistosoma mansoni	vav2	0.0039	0.0086	0.0087
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0063	0.1663	0.1663
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.004	0.0154	0.0156
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0063	0.1663	0.1689
Brugia malayi	Protein kinase domain containing protein	0.0061	0.1509	0.1847
Schistosoma mansoni	growth factor receptor-bound protein	0.004	0.0154	0.0156
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0086	0.0105
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0063	0.1663	0.1663
Schistosoma mansoni	growth factor receptor-bound protein	0.004	0.0154	0.0156
Echinococcus multilocularis	c src tyrosine kinase	0.0063	0.1663	0.1663
Onchocerca volvulus		0.0061	0.1509	1
Loa Loa (eye worm)	hypothetical protein	0.0061	0.1509	0.1847
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0061	0.1509	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0061	0.1509	0.1509
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.004	0.0154	0.0188
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0063	0.1663	0.1663
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0063	0.1663	0.1663
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0063	0.1663	0.1663
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0063	0.1663	0.1663
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0063	0.1663	0.1663
Brugia malayi	SRC-1	0.0063	0.1663	0.2035
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0039	0.0086	0.0105
Echinococcus granulosus	acetylcholinesterase	0.0164	0.8172	0.8172
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0061	0.1509	0.1509
Echinococcus granulosus	tyrosine kinase	0.0061	0.1509	0.1509
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0061	0.1509	0.1509
Loa Loa (eye worm)	TK/FER protein kinase	0.0061	0.1509	0.1847
Schistosoma mansoni	tyrosine kinase	0.0063	0.1663	0.1689
Loa Loa (eye worm)	hypothetical protein	0.004	0.0154	0.0188
Brugia malayi	Carboxylesterase family protein	0.0164	0.8172	1
Brugia malayi	Protein kinase domain containing protein	0.0061	0.1509	0.1847
Schistosoma mansoni	nck2/grb4	0.004	0.0154	0.0156
Brugia malayi	Tyrosine-protein kinase abl-1	0.0063	0.1663	0.2035
Loa Loa (eye worm)	TK/FER protein kinase	0.0061	0.1509	0.1847
Echinococcus granulosus	c src tyrosine kinase	0.0063	0.1663	0.1663
Schistosoma mansoni	tyrosine kinase	0.0061	0.1509	0.1533
Echinococcus granulosus	tyrosine protein kinase Srms	0.0061	0.1509	0.1509
Loa Loa (eye worm)	TK/FER protein kinase	0.0061	0.1509	0.1847
Brugia malayi	Carboxylesterase family protein	0.0164	0.8172	1
Loa Loa (eye worm)	hypothetical protein	0.0164	0.8172	1
Brugia malayi	SH2 domain containing protein	0.0061	0.1509	0.1847
Brugia malayi	Protein kinase domain containing protein	0.0061	0.1509	0.1847
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0061	0.1509	0.1509
Brugia malayi	hypothetical protein	0.0061	0.1509	0.1847
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0063	0.1663	0.1663
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	0.8172	0.8299
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0063	0.1663	0.1663
Loa Loa (eye worm)	TK/FER protein kinase	0.0061	0.1509	0.1847
Brugia malayi	SH2 domain containing protein	0.0061	0.1509	0.1847
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0063	0.1663	0.1663
Brugia malayi	Protein kinase domain containing protein	0.0061	0.1509	0.1847
Brugia malayi	protein-tyrosine kinase	0.0061	0.1509	0.1847
Loa Loa (eye worm)	SRC-1	0.0063	0.1663	0.2035
Echinococcus granulosus	tyrosine protein kinase Blk	0.0061	0.1509	0.1509
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0063	0.1663	0.1663
Echinococcus multilocularis	tyrosine kinase	0.0061	0.1509	0.1509
Loa Loa (eye worm)	TK/FER protein kinase	0.0061	0.1509	0.1847
Schistosoma mansoni	tyrosine kinase	0.0063	0.1663	0.1689
Echinococcus granulosus	NCK adaptor protein	0.004	0.0154	0.0154
Loa Loa (eye worm)	carboxylesterase	0.0164	0.8172	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0063	0.1663	0.1663
Brugia malayi	Variant SH3 domain containing protein	0.0039	0.0086	0.0105
Echinococcus granulosus	tyrosine protein kinase shark	0.0061	0.1509	0.1509
Loa Loa (eye worm)	TK protein kinase	0.0061	0.1509	0.1847
Brugia malayi	Sex muscle abnormal protein 5	0.004	0.0154	0.0188
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	0.8172	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0061	0.1509	0.1847
Loa Loa (eye worm)	TK/FER protein kinase	0.0061	0.1509	0.1847
Schistosoma mansoni	tyrosine kinase	0.0063	0.1663	0.1689
Onchocerca volvulus		0.0061	0.1509	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0061	0.1509	0.1847
Onchocerca volvulus		0.0061	0.1509	1
Echinococcus multilocularis	NCK adaptor protein	0.004	0.0154	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0164	0.8172	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0063	0.1663	0.1663
Loa Loa (eye worm)	TK/FER protein kinase	0.0061	0.1509	0.1847
Onchocerca volvulus		0.0061	0.1509	1
Echinococcus multilocularis	growth factor receptor bound protein 2	0.004	0.0154	0.0154

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.43 uM	Inhibition of BChE in rat serum using butyrylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method	ChEMBL.	25082512
IC50 (binding)	= 1.71 uM	Inhibition of AChE in rat cortex homogenates using acetylthiocholine iodide substrate incubated for 15 mins by UV spectroscopy based Ellman's method	ChEMBL.	25082512

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: CHEMBL3321886

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 922925