TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 355.384 | Formula: C20H21NO5
H donors: 1 H acceptors: 1 LogP: 3.69 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Oc1ccc2c(c1)C1(C)COC(O2)O1)Nc1ccc(cc1)C(C)C
InChi: 1S/C20H21NO5/c1-12(2)13-4-6-14(7-5-13)21-18(22)24-15-8-9-17-16(10-15)20(3)11-23-19(25-17)26-20/h4-10,12,19H,11H2,1-3H3,(H,21,22)
InChiKey: NGUSEKDHYWDTPQ-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
Homo sapiens	acetylcholinesterase (Yt blood group)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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
Schistosoma japonicum	Acetylcholinesterase 1 precursor, 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
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
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
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	exonuclease III APE	0.0018	0.0265	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0014	0.0055	0.0168
Schistosoma mansoni	hypothetical protein	0.0035	0.105	0.3114
Entamoeba histolytica	hypothetical protein	0.0035	0.105	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0616	0.0616
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0055	0.0055
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0265	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0638	0.0638
Brugia malayi	hypothetical protein	0.0035	0.105	0.1001
Brugia malayi	intermediate filament protein	0.0026	0.0638	0.0587
Brugia malayi	Carboxylesterase family protein	0.0082	0.3252	0.3215
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.105	0.3114
Echinococcus granulosus	acetylcholinesterase	0.0082	0.3252	1
Loa Loa (eye worm)	carboxylesterase	0.0014	0.0055	0.0055
Brugia malayi	Carboxylesterase family protein	0.0082	0.3252	0.3215
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0265	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3252	0.3252
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0265	0.5
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0265	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0265	0.0211
Loa Loa (eye worm)	carboxylesterase	0.0082	0.3252	0.3252
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0055	0.0055
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0265	0.5
Entamoeba histolytica	hypothetical protein	0.0035	0.105	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.105	0.323
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.3252	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0055	0.0055
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0265	0.5
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0638	0.0587
Schistosoma mansoni	ap endonuclease	0.0018	0.0265	0.0658
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0055	0.0055
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0066	0.0011
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.3252	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3252	0.3252
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0066	0.0066
Schistosoma mansoni	lamin	0.0026	0.0638	0.1825
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.105	0.323
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.3252	0.3252
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0265	1
Echinococcus granulosus	acetylcholinesterase	0.0082	0.3252	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0638	0.0638
Echinococcus multilocularis	lamin	0.0026	0.0638	0.1963
Onchocerca volvulus		0.0026	0.0638	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0014	0.0055	0.0168
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0265	1
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0265	1
Echinococcus multilocularis	musashi	0.0026	0.0638	0.1963
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0265	0.5
Onchocerca volvulus		0.0026	0.0638	1
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.3252	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0265	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0014	0.0055	0.0168
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0055	0.0055
Echinococcus multilocularis	neuroligin	0.0014	0.0055	0.0168
Echinococcus granulosus	para nitrobenzyl esterase	0.0014	0.0055	0.0168
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0265	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0055	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0055	0.0055
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0265	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0638	0.0638
Echinococcus granulosus	neuroligin	0.0014	0.0055	0.0168
Echinococcus multilocularis	lamin dm0	0.0026	0.0638	0.1963
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.3252	1
Schistosoma mansoni	ap endonuclease	0.0018	0.0265	0.0658
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.3252	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0014	0.0055	0.0168
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0265	0.0815
Echinococcus granulosus	lamin dm0	0.0026	0.0638	0.1963
Echinococcus granulosus	intermediate filament protein	0.0026	0.0638	0.1963
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0225	1	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0265	0.0815
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0638	0.1825
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0265	0.5
Entamoeba histolytica	hypothetical protein	0.0035	0.105	1
Echinococcus granulosus	lamin	0.0026	0.0638	0.1963
Schistosoma mansoni	lamin	0.0026	0.0638	0.1825
Loa Loa (eye worm)	carboxylesterase	0.0014	0.0055	0.0055
Entamoeba histolytica	hypothetical protein	0.0035	0.105	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0014	0.0055	0.0168

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4300 nM	Inhibition of human AChE by Ellmans test	ChEMBL.	20684567

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: CHEMBL1243268

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1016112