TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 491.665 | Formula: C30H41N3O3
H donors: 3 H acceptors: 2 LogP: 6.57 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(CNCCCCCCCCNc2c3CCCCc3nc3c2cccc3)cc(c1O)OC
InChi: 1S/C30H41N3O3/c1-35-27-19-22(20-28(36-2)30(27)34)21-31-17-11-5-3-4-6-12-18-32-29-23-13-7-9-15-25(23)33-26-16-10-8-14-24(26)29/h7,9,13,15,19-20,31,34H,3-6,8,10-12,14,16-18,21H2,1-2H3,(H,32,33)
InChiKey: XZXYFTUBAUFZMZ-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
Echinococcus granulosus	acetylcholinesterase	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 multilocularis	carboxylesterase 5A	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 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
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	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
Loa Loa (eye worm)	acetylcholinesterase 1	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	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
Schistosoma mansoni	gliotactin	Cholinesterase	574 aa	587 aa	27.9 %
Onchocerca volvulus		Cholinesterase	574 aa	578 aa	25.3 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	633 aa	622 aa	24.9 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Cholinesterase	574 aa	554 aa	36.1 %
Echinococcus granulosus	neuroligin	Cholinesterase	574 aa	492 aa	24.4 %
Schistosoma japonicum	ko:K01050 cholinesterase [EC3.1.1.8], putative	Cholinesterase	574 aa	577 aa	36.9 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	538 aa	31.4 %
Onchocerca volvulus	Putative nuclear protein	Cholinesterase	574 aa	572 aa	40.9 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	633 aa	549 aa	30.4 %
Onchocerca volvulus	Galectin homolog	Cholinesterase	574 aa	531 aa	39.7 %
Onchocerca volvulus		Cholinesterase	574 aa	551 aa	29.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0032	0.0284	0.0284
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0032	0.0284	0.0284
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0032	0.0284	0.0284
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0	0.5
Echinococcus granulosus	acetylcholinesterase	0.0164	1	1
Echinococcus multilocularis	c src tyrosine kinase	0.0032	0.0284	0.0284
Echinococcus granulosus	tyrosine kinase	0.0032	0.0284	0.0284
Brugia malayi	Protein kinase domain containing protein	0.0032	0.0284	0.0284
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0032	0.0284	0.0284
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0032	0.0284	0.0284
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0032	0.0284	0.0284
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0284	0.0284
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	1	1
Loa Loa (eye worm)	carboxylesterase	0.0164	1	1
Schistosoma mansoni	tyrosine kinase	0.0032	0.0284	0.0284
Echinococcus granulosus	acetylcholinesterase	0.0164	1	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0032	0.0284	0.0284
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0032	0.0284	0.0284
Brugia malayi	SH2 domain containing protein	0.0032	0.0284	0.0284
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1
Echinococcus granulosus	tyrosine protein kinase shark	0.0032	0.0284	0.0284
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0032	0.0284	0.0284
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0032	0.0284	0.0284
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0032	0.0284	0.0284
Echinococcus multilocularis	acetylcholinesterase	0.0164	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0028	0	0.5
Loa Loa (eye worm)	SRC-1	0.0032	0.0284	0.0284
Schistosoma mansoni	tyrosine kinase	0.0032	0.0284	0.0284
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0284	0.0284
Loa Loa (eye worm)	TK protein kinase	0.0032	0.0284	0.0284
Brugia malayi	protein-tyrosine kinase	0.0032	0.0284	0.0284
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0284	0.0284
Schistosoma mansoni	tyrosine kinase	0.0032	0.0284	0.0284
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0284	0.0284
Schistosoma mansoni	tyrosine kinase	0.0032	0.0284	0.0284
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0032	0.0284	0.0284
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0032	0.0284	0.0284
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0284	0.0284
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0032	0.0284	0.0284
Onchocerca volvulus		0.0032	0.0284	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0284	0.0284
Echinococcus multilocularis	acetylcholinesterase	0.0164	1	1
Brugia malayi	SRC-1	0.0032	0.0284	0.0284
Onchocerca volvulus		0.0032	0.0284	1
Onchocerca volvulus		0.0032	0.0284	1
Brugia malayi	hypothetical protein	0.0032	0.0284	0.0284
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0032	0.0284	0.0284
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0032	0.0284	0.0284
Brugia malayi	SH2 domain containing protein	0.0032	0.0284	0.0284
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0284	0.0284
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0032	0.0284	0.0284
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0032	0.0284	0.0284
Brugia malayi	Tyrosine-protein kinase abl-1	0.0032	0.0284	0.0284
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0032	0.0284	0.0284
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0032	0.0284	0.0284
Echinococcus granulosus	c src tyrosine kinase	0.0032	0.0284	0.0284
Echinococcus granulosus	carboxylesterase 5A	0.0164	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0284	0.0284
Brugia malayi	Protein kinase domain containing protein	0.0032	0.0284	0.0284
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0032	0.0284	0.0284
Echinococcus multilocularis	carboxylesterase 5A	0.0164	1	1
Echinococcus granulosus	tyrosine kinase	0.0032	0.0284	0.0284
Onchocerca volvulus		0.0032	0.0284	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0032	0.0284	0.0284
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0284	0.0284
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0032	0.0284	0.0284
Echinococcus multilocularis	tyrosine protein kinase shark	0.0032	0.0284	0.0284
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0032	0.0284	0.0284
Echinococcus granulosus	tyrosine protein kinase Srms	0.0032	0.0284	0.0284
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0032	0.0284	0.5
Brugia malayi	Protein kinase domain containing protein	0.0032	0.0284	0.0284
Onchocerca volvulus		0.0032	0.0284	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0032	0.0284	0.0284
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0032	0.0284	0.0284
Brugia malayi	Carboxylesterase family protein	0.0164	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0284	0.0284
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0032	0.0284	0.0284
Onchocerca volvulus		0.0032	0.0284	1
Echinococcus granulosus	tyrosine protein kinase Blk	0.0032	0.0284	0.0284
Brugia malayi	Protein kinase domain containing protein	0.0032	0.0284	0.0284
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0032	0.0284	0.0284
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0032	0.0284	0.0284
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0032	0.0284	0.0284
Echinococcus multilocularis	tyrosine kinase	0.0032	0.0284	0.0284
Loa Loa (eye worm)	TK/FER protein kinase	0.0032	0.0284	0.0284
Brugia malayi	Protein kinase domain containing protein	0.0032	0.0284	0.0284
Schistosoma mansoni	tyrosine kinase	0.0032	0.0284	0.0284
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0032	0.0284	0.0284

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.08 nM	Inhibition of equine serum BuChE assessed as inhibition of butyrylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry	ChEMBL.	21497959
IC50 (binding)	= 4.61 nM	Inhibition of electric eel AChE assessed as inhibition of acetylthiocholine chloride substrate hydrolysis incubated for 15 mins before substrate addition measured by spectrophotometry	ChEMBL.	21497959

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: CHEMBL1783237

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 1524992