TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 646.816 | Formula: C37H50N4O6
H donors: 2 H acceptors: 4 LogP: 8.95 Rotable bonds: 23
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3CCCCc3nc3c2cccc3)ccc1OCCCCCCO[N+](=O)[O-]
InChi: 1S/C37H50N4O6/c1-45-35-28-29(20-22-34(35)46-26-14-6-7-15-27-47-41(43)44)21-23-36(42)38-24-12-4-2-3-5-13-25-39-37-30-16-8-10-18-32(30)40-33-19-11-9-17-31(33)37/h8,10,16,18,20-23,28H,2-7,9,11-15,17,19,24-27H2,1H3,(H,38,42)(H,39,40)/b23-21+
InChiKey: QQFGVNJQUPSBQA-XTQSDGFTSA-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 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 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	carboxylesterase 5A	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
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	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
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
Echinococcus granulosus	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
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	Galectin homolog	Cholinesterase	574 aa	531 aa	39.7 %
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 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %
Schistosoma mansoni	gliotactin	Cholinesterase	574 aa	587 aa	27.9 %
Echinococcus granulosus	neuroligin	Cholinesterase	574 aa	492 aa	24.4 %
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 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	633 aa	549 aa	30.4 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
Onchocerca volvulus	Putative nuclear protein	Cholinesterase	574 aa	572 aa	40.9 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Cholinesterase	574 aa	554 aa	36.1 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %
Onchocerca volvulus		Cholinesterase	574 aa	551 aa	29.9 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0792	0.0792
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0704	0.0704
Toxoplasma gondii	cathepsin B	0.0044	0.1897	0.5
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0044	0.1897	0.2389
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0792	0.0792
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0133	0.7944	0.7944
Echinococcus multilocularis	acetylcholinesterase	0.0164	1	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0028	0.0792	0.0792
Onchocerca volvulus		0.0028	0.0792	1
Loa Loa (eye worm)	hypothetical protein	0.0133	0.7944	0.7944
Echinococcus multilocularis	para nitrobenzyl esterase	0.0028	0.0792	0.0792
Echinococcus multilocularis	calpain A	0.0044	0.1914	0.1914
Loa Loa (eye worm)	hypothetical protein	0.0031	0.1028	0.1028
Brugia malayi	calpain family protein 1	0.0042	0.1784	0.1784
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0028	0.0792	0.0792
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0044	0.1914	0.1914
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1
Echinococcus granulosus	acetylcholinesterase	0.0164	1	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1459	0.1459
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0044	0.1897	0.1897
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0792	0.5
Echinococcus granulosus	neuroligin	0.0028	0.0792	0.0792
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0028	0.0792	0.0792
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1784	0.1784
Brugia malayi	Carboxylesterase family protein	0.0028	0.0792	0.0792
Plasmodium vivax	calpain, putative	0.0016	0	0.5
Loa Loa (eye worm)	calpain family protein 1	0.0042	0.1784	0.1784
Schistosoma mansoni	BC026374 protein (S09 family)	0.0028	0.0792	0.0792
Echinococcus granulosus	calpain A	0.0044	0.1914	0.1914
Schistosoma mansoni	acetylcholinesterase	0.0028	0.0792	0.0792
Mycobacterium ulcerans	carboxylesterase, LipT	0.0028	0.0792	0.5
Brugia malayi	Carboxylesterase family protein	0.0028	0.0792	0.0792
Brugia malayi	Carboxylesterase family protein	0.0164	1	1
Giardia lamblia	Cathepsin B precursor	0.0044	0.1897	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0792	0.0792
Onchocerca volvulus		0.0028	0.0792	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0792	0.0792
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0028	0.0792	0.0792
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0792	0.0792
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0028	0.0792	0.5
Echinococcus multilocularis	calpain family protein 1, d	0.0031	0.1028	0.1028
Loa Loa (eye worm)	cathepsin B	0.0044	0.1897	0.1897
Echinococcus granulosus	carboxylesterase 5A	0.0164	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0133	0.7944	0.7944
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0044	0.1914	0.1914
Brugia malayi	calpain family protein 1	0.0042	0.1784	0.1784
Loa Loa (eye worm)	acetylcholinesterase 1	0.0164	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0044	0.1897	1
Giardia lamblia	Cathepsin B precursor	0.0044	0.1897	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0792	0.0792
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0044	0.1897	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0044	0.1914	0.1914
Onchocerca volvulus		0.0028	0.0792	1
Brugia malayi	hypothetical protein	0.0028	0.0792	0.0792
Onchocerca volvulus		0.0028	0.0792	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0792	0.0792
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0792	0.0792
Brugia malayi	Carboxylesterase family protein	0.0028	0.0792	0.0792
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0164	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0133	0.7944	1
Loa Loa (eye worm)	carboxylesterase	0.0028	0.0792	0.0792
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0042	0.1784	0.1784
Echinococcus multilocularis	cathepsin b	0.0133	0.7944	0.7944
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0133	0.7944	0.7944
Echinococcus granulosus	cathepsin b	0.0133	0.7944	0.7944
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0028	0.0792	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0164	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0164	1	1
Echinococcus granulosus	BC026374 protein S09 family	0.0028	0.0792	0.0792
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0792	0.0792
Brugia malayi	Carboxylesterase family protein	0.0028	0.0792	0.0792
Onchocerca volvulus		0.0028	0.0792	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0028	0.0792	0.0792
Echinococcus multilocularis	cathepsin b	0.0133	0.7944	0.7944
Echinococcus multilocularis	neuroligin	0.0028	0.0792	0.0792
Giardia lamblia	Cathepsin B precursor	0.0044	0.1897	0.5
Echinococcus granulosus	cathepsin b	0.0133	0.7944	0.7944
Echinococcus granulosus	acetylcholinesterase	0.0164	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0028	0.0792	0.0792
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0044	0.1914	0.1914
Loa Loa (eye worm)	carboxylesterase	0.0164	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0133	0.7944	0.7944
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0044	0.1897	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0792	0.0792
Loa Loa (eye worm)	calpain family protein 1	0.0031	0.1028	0.1028
Schistosoma mansoni	gliotactin	0.0028	0.0792	0.0792
Brugia malayi	cathepsin B-like cysteine proteinase	0.0133	0.7944	0.7944

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.9 nM	Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method	ChEMBL.	22512543
IC50 (binding)	= 10.8 nM	Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method	ChEMBL.	22512543

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: CHEMBL2169901

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 1681678