TDR Targets

Basic information

Technical information

TDR Targets ID: 151452
Name: 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methoxy -1,2-benzoxazole
MW: 350.454 | Formula: C22H26N2O2
H donors: 0 H acceptors: 1 LogP: 4.61 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc2c1onc2CCC1CCN(CC1)Cc1ccccc1
InChi: 1S/C22H26N2O2/c1-25-21-9-5-8-19-20(23-26-22(19)21)11-10-17-12-14-24(15-13-17)16-18-6-3-2-4-7-18/h2-9,17H,10-16H2,1H3
InChiKey: LYTYXHJYOPFOCO-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

3-[2-(1-benzyl-4-piperidyl)ethyl]-7-methoxy-1,2-benzoxazole
3-[2-(1-benzyl-4-piperidinyl)ethyl]-7-methoxy-1,2-benzoxazole
7-methoxy-3-[2-[1-(phenylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazole
3-[2-(1-benzyl-4-piperidyl)ethyl]-7-methoxy-indoxazene
7-methoxy-3-[2-[1-(phenylmethyl)-4-piperidyl]ethyl]-1,2-benzoxazole
7-methoxy-3-[2-[1-(phenylmethyl)-4-piperidinyl]ethyl]-1,2-benzoxazole
3-[2-[1-(benzyl)-4-piperidyl]ethyl]-7-methoxy-indoxazene

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)	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
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
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)	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
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)	acetylcholinesterase 1	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
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0308	0.9949	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.031	1	0.5
Schistosoma mansoni	cell adhesion molecule	0.0051	0.054	0.0543
Schistosoma mansoni	hypothetical protein	0.0051	0.054	0.0543
Schistosoma mansoni	cell adhesion molecule	0.0051	0.054	0.0543
Schistosoma mansoni	cell adhesion molecule	0.0051	0.054	0.0543
Echinococcus multilocularis	dihydrofolate reductase	0.0308	0.9949	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1676	0.1207
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0051	0.054	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1676	0.1207
Echinococcus granulosus	acetylcholinesterase	0.0082	0.1676	0.1685
Loa Loa (eye worm)	dihydrofolate reductase	0.0308	0.9949	1
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0118	0.2986	0.3002
Echinococcus granulosus	dihydrofolate reductase	0.0308	0.9949	1
Echinococcus granulosus	thymidylate synthase	0.0118	0.2986	0.3002
Brugia malayi	Carboxylesterase family protein	0.0082	0.1676	0.1207
Echinococcus multilocularis	roundabout 2	0.0051	0.054	0.0543
Schistosoma mansoni	neuroglian	0.0051	0.054	0.0543
Brugia malayi	dihydrofolate reductase family protein	0.0308	0.9949	1
Echinococcus granulosus	roundabout 2	0.0051	0.054	0.0543
Schistosoma mansoni	titin	0.0051	0.054	0.0543
Schistosoma mansoni	nephrin	0.0051	0.054	0.0543
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0051	0.054	0.0543
Loa Loa (eye worm)	carboxylesterase	0.0082	0.1676	0.1207
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.0732	0.5
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.031	1	0.5
Echinococcus multilocularis	thymidylate synthase	0.0118	0.2986	0.3002
Brugia malayi	Carboxylesterase family protein	0.0082	0.1676	0.1207
Echinococcus multilocularis	roundabout 2	0.0051	0.054	0.0543
Brugia malayi	Dihydrofolate reductase	0.0308	0.9949	1
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.1676	0.1685
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.1676	0.1207
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0051	0.054	0.0543
Schistosoma mansoni	titin	0.0051	0.054	0.0543
Echinococcus multilocularis	roundabout 2	0.0051	0.054	0.0543
Schistosoma mansoni	myosin-binding protein-related	0.0051	0.054	0.0543
Echinococcus granulosus	titin	0.0051	0.054	0.0543
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.031	1	0.5
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0308	0.9949	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0051	0.054	0.0543
Echinococcus multilocularis	neuroglian	0.0051	0.054	0.0543
Loa Loa (eye worm)	thymidylate synthase	0.0118	0.2986	0.26
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0118	0.2986	0.2446
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0308	0.9949	1
Echinococcus granulosus	acetylcholinesterase	0.0082	0.1676	0.1685
Chlamydia trachomatis	dihydrofolate reductase	0.0308	0.9949	0.5
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.031	1	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0051	0.054	0.0543
Schistosoma mansoni	hemicentin	0.0051	0.054	0.0543
Echinococcus granulosus	titin	0.0051	0.054	0.0543
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0051	0.054	0.0543
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0051	0.054	0.0543
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.1676	0.1685
Echinococcus granulosus	roundabout 2	0.0051	0.054	0.0543
Echinococcus granulosus	roundabout 2	0.0051	0.054	0.0543
Echinococcus granulosus	contactin	0.0051	0.054	0.0543
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.1676	0.1685
Schistosoma mansoni	dihydrofolate reductase	0.0308	0.9949	1
Schistosoma mansoni	cell adhesion molecule	0.0051	0.054	0.0543
Echinococcus granulosus	nephrin	0.0051	0.054	0.0543
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.1676	0.1685
Echinococcus multilocularis	transfer RNA-Phe	0.0051	0.054	0.0543
Brugia malayi	thymidylate synthase	0.0118	0.2986	0.26
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.031	1	0.5
Brugia malayi	hypothetical protein	0.0056	0.0732	0.0204
Schistosoma mansoni	nephrin	0.0051	0.054	0.0543
Onchocerca volvulus		0.0118	0.2986	1
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.054	0.0543
Echinococcus multilocularis	titin	0.0051	0.054	0.0543
Echinococcus granulosus	neuroglian	0.0051	0.054	0.0543
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.1676	0.1685

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.851	Inhibition against Acetylcholinesterase (AChE)	ChEMBL.	8558505
IC50 (binding)	= 8.15	Inhibition of human acetylcholinesterase	ChEMBL.	21074294
IC50 (binding)	= 7.1 nM	Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes	ChEMBL.	8064800
IC50 (binding)	= 7.1 nM	Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay	ChEMBL.	15481986
IC50 (binding)	= 7.1 nM	Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes	ChEMBL.	8064800
IC50 (binding)	= 7.1 nM	Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay	ChEMBL.	15481986
IC50 (binding)	= 7.1 nM	Inhibition of AChE	ChEMBL.	20053484
Ki (binding)	= -8.15	Binding affinity towards Acetylcholinesterase	ChEMBL.	15481986
Log IC50 (binding)	= 0.851	Inhibition against Acetylcholinesterase (AChE)	ChEMBL.	8558505
Log Ki (binding)	= 8.15	Binding affinity towards Acetylcholinesterase	ChEMBL.	15481986

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: CHEMBL93619
PubChem: 10247326

Bibliographic References

5 literature references were 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 151452