TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 290.401 | Formula: C17H26N2O2
H donors: 1 H acceptors: 1 LogP: 2.48 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCCC1O
InChi: 1S/C17H26N2O2/c1-21-15-8-6-14(7-9-15)18-10-12-19(13-11-18)16-4-2-3-5-17(16)20/h6-9,16-17,20H,2-5,10-13H2,1H3
InChiKey: VIMVGICKXAZKDC-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	solute carrier family 18 (vesicular acetylcholine transporter), member 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	vesicular acetylcholine transporter unc-17	Get druggable targets OG5_133283	All targets in OG5_133283
Schistosoma mansoni	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	Get druggable targets OG5_133283	All targets in OG5_133283
Echinococcus granulosus	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Echinococcus multilocularis	vesicular acetylcholine transporter	Get druggable targets OG5_133283	All targets in OG5_133283
Schistosoma japonicum	ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative	Get druggable targets OG5_133283	All targets in OG5_133283
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	Get druggable targets OG5_133283	All targets in OG5_133283

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Abnormal catecholamine distribution protein 1	solute carrier family 18 (vesicular acetylcholine transporter), member 3	532 aa	504 aa	34.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	CMGC family protein kinase	0.0117	0.2892	1
Schistosoma mansoni	vesicular acetylcholine transporter	0.0267	0.6818	0.6736
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0117	0.2892	1
Echinococcus granulosus	mitogen activated protein kinase	0.0117	0.2892	0.2892
Echinococcus multilocularis	mitogen activated protein kinase	0.0117	0.2892	0.2709
Echinococcus granulosus	mitogen activated protein kinase 3	0.0117	0.2892	0.2892
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0016	0.0252	0.0252
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0389	1	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0016	0.0252	0.0252
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0016	0.0252	0.0252
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0117	0.2892	1
Echinococcus granulosus	vesicular acetylcholine transporter	0.0267	0.6818	0.6818
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0117	0.2892	0.2709
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0139	0.3456	0.3288
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0016	0.0252	0.0252
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0139	0.3456	0.3288
Trichomonas vaginalis	CMGC family protein kinase	0.0117	0.2892	1
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0117	0.2892	0.5
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0267	0.6818	0.6736
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0117	0.2892	0.2709
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0117	0.2892	1
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0389	1	1
Echinococcus granulosus	protein tyrosine phosphatase n9	0.0016	0.0252	0.0252
Brugia malayi	MAP kinase sur-1	0.0117	0.2892	0.2709
Schistosoma mansoni	serine/threonine protein kinase	0.0117	0.2892	0.2709
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0117	0.2892	1
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0267	0.6818	0.6736
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0139	0.3456	0.3456
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0016	0.0252	0.0252
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0267	0.6818	0.6736
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0139	0.3456	0.3288
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0016	0.0252	0.0252
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0016	0.0252	0.0252
Trypanosoma brucei	protein kinase, putative	0.0117	0.2892	1
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0389	1	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0389	1	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0016	0.0252	1
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0267	0.6818	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0016	0.0252	0.0252
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0117	0.2892	1
Trichomonas vaginalis	CMGC family protein kinase	0.0117	0.2892	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0016	0.0252	0.0252
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0016	0.0252	0.0252
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0139	0.3456	0.3456
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0016	0.0252	0.0252
Trichomonas vaginalis	CMGC family protein kinase	0.0117	0.2892	1
Entamoeba histolytica	Pten 3-phosphoinositide phosphatase, putative	0.0016	0.0252	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0016	0.0252	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0016	0.0252	0.0252
Giardia lamblia	Kinase, CMGC MAPK	0.0117	0.2892	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0117	0.2892	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0117	0.2892	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0016	0.0252	0.0252
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0016	0.0252	0.0252
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0016	0.0252	0.0252
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0139	0.3456	0.3288
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0139	0.3456	0.3288

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 300 nM	Inhibition of active transport of [3H]-Acetylcholine using purified Torpedo californica synaptic vesicles	ChEMBL.	2724295
IC50 (binding)	= 300 nM	Inhibition of active transport of [3H]-Acetylcholine using purified Torpedo californica synaptic vesicles	ChEMBL.	2724295

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

No external resources registered for this compound

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 23814