TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 318.497 | Formula: C20H34N2O
H donors: 0 H acceptors: 0 LogP: 4.06 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCN(Cc1ccc(cc1)OCCCCN1CCCCC1)CC
InChi: 1S/C20H34N2O/c1-3-21(4-2)18-19-10-12-20(13-11-19)23-17-9-8-16-22-14-6-5-7-15-22/h10-13H,3-9,14-18H2,1-2H3
InChiKey: ZTSAIYAJCFOIDJ-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
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 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	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
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	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)	carboxylesterase	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 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 mansoni	family S9 non-peptidase homologue (S09 family)	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
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Cholinesterase	574 aa	554 aa	36.1 %
Onchocerca volvulus	Putative nuclear protein	Cholinesterase	574 aa	572 aa	40.9 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	633 aa	549 aa	30.4 %
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 %
Schistosoma mansoni	gliotactin	Cholinesterase	574 aa	587 aa	27.9 %
Onchocerca volvulus	Galectin homolog	Cholinesterase	574 aa	531 aa	39.7 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	633 aa	622 aa	24.9 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Echinococcus granulosus	neuroligin	Cholinesterase	574 aa	492 aa	24.4 %
Onchocerca volvulus		Cholinesterase	574 aa	551 aa	29.9 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %
Onchocerca volvulus		Cholinesterase	574 aa	578 aa	25.3 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
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	597 aa	25.1 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	538 aa	31.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	trypanothione reductase	0.0046	0.2256	1
Brugia malayi	Thioredoxin reductase	0.0046	0.2256	0.2256
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0016	0.0278	0.5
Schistosoma mansoni	acetylcholinesterase	0.0028	0.105	0.0793
Mycobacterium ulcerans	carboxylesterase, LipT	0.0028	0.105	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.105	0.1164
Echinococcus multilocularis	neuroligin	0.0028	0.105	0.0793
Mycobacterium tuberculosis	Probable oxidoreductase	0.0117	0.6903	1
Plasmodium vivax	glutathione reductase, putative	0.0046	0.2256	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0433	0.0784
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0433	0.0159
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.105	0.0793
Loa Loa (eye worm)	hypothetical protein	0.0028	0.105	0.0644
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0433	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.105	0.0793
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0117	0.6903	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.105	0.1164
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.105	0.0793
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0433	0.0433
Onchocerca volvulus		0.0028	0.105	0.5
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0433	0.0784
Loa Loa (eye worm)	hypothetical protein	0.0028	0.105	0.0644
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0105	0.6132	0.8837
Echinococcus multilocularis	carboxylesterase 5A	0.0164	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	1	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0016	0.0278	0.0278
Loa Loa (eye worm)	hypothetical protein	0.0028	0.105	0.0644
Schistosoma mansoni	gliotactin	0.0028	0.105	0.0793
Schistosoma mansoni	ap endonuclease	0.0018	0.0433	0.0159
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0117	0.6903	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0028	0.105	1
Brugia malayi	hypothetical protein	0.0028	0.105	0.105
Loa Loa (eye worm)	hypothetical protein	0.0028	0.105	0.0644
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	1	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.105	0.0793
Schistosoma mansoni	ap endonuclease	0.0018	0.0433	0.0159
Mycobacterium tuberculosis	Probable reductase	0.0105	0.6132	0.8837
Brugia malayi	Carboxylesterase family protein	0.0028	0.105	0.105
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0433	0.0784
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0046	0.2256	0.2985
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0028	0.105	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0433	0.2009
Echinococcus granulosus	thioredoxin glutathione reductase	0.0046	0.2256	0.2034
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0433	0.0234
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0105	0.6132	0.8837
Loa Loa (eye worm)	hypothetical protein	0.0028	0.105	0.0644
Brugia malayi	Carboxylesterase family protein	0.0028	0.105	0.105
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0117	0.6903	1
Loa Loa (eye worm)	carboxylesterase	0.0028	0.105	0.0644
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0433	1
Loa Loa (eye worm)	carboxylesterase	0.0164	1	1
Onchocerca volvulus		0.0028	0.105	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.105	0.1164
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.105	0.0793
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.105	0.0793
Loa Loa (eye worm)	glutathione reductase	0.0046	0.2256	0.1905
Echinococcus multilocularis	acetylcholinesterase	0.0164	1	1
Plasmodium vivax	thioredoxin reductase, putative	0.0046	0.2256	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0105	0.6132	0.8837
Echinococcus granulosus	acetylcholinesterase	0.0164	1	1
Toxoplasma gondii	exonuclease III APE	0.0018	0.0433	0.0784
Brugia malayi	Carboxylesterase family protein	0.0028	0.105	0.105
Brugia malayi	Carboxylesterase family protein	0.0028	0.105	0.105
Echinococcus granulosus	carboxylesterase 5A	0.0164	1	1
Toxoplasma gondii	thioredoxin reductase	0.0046	0.2256	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0433	0.0159
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.105	0.0793
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.105	0.0793
Loa Loa (eye worm)	hypothetical protein	0.0028	0.105	0.0644
Trypanosoma brucei	trypanothione reductase	0.0046	0.2256	1
Onchocerca volvulus		0.0028	0.105	0.5
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0433	0.0784
Echinococcus granulosus	acetylcholinesterase	0.0164	1	1
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0433	0.2009
Mycobacterium tuberculosis	Probable dehydrogenase	0.0105	0.6132	0.8837
Brugia malayi	glutathione reductase	0.0046	0.2256	0.2256
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0433	0.0784
Echinococcus multilocularis	acetylcholinesterase	0.0164	1	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0046	0.2256	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0046	0.2256	0.2034
Echinococcus granulosus	neuroligin	0.0028	0.105	0.0793
Onchocerca volvulus		0.0028	0.105	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.105	0.0793
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0105	0.6132	0.8837
Loa Loa (eye worm)	hypothetical protein	0.0028	0.105	0.0644
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0433	0.2009
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0433	0.0784
Plasmodium falciparum	thioredoxin reductase	0.0046	0.2256	1
Onchocerca volvulus		0.0028	0.105	0.5
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0433	0.5
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0433	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.105	0.0793
Loa Loa (eye worm)	carboxylesterase	0.0028	0.105	0.0644
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1
Plasmodium falciparum	glutathione reductase	0.0046	0.2256	1
Loa Loa (eye worm)	thioredoxin reductase	0.0046	0.2256	0.1905
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.105	0.0793
Brugia malayi	Carboxylesterase family protein	0.0164	1	1
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.71 uM	Inhibition of horse serum BChE after 15 mins by Ellman's method	ChEMBL.	20452769
IC50 (binding)	= 6.74 uM	Inhibition of electric eel AChE after 15 mins by Ellman's method	ChEMBL.	20452769

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: CHEMBL1083710

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 1109203