TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 266.338 | Formula: C17H18N2O
H donors: 2 H acceptors: 2 LogP: 3.23 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cccc(n1)Nc1ccc(cc1)C#CC(O)(C)C
InChi: 1S/C17H18N2O/c1-13-5-4-6-16(18-13)19-15-9-7-14(8-10-15)11-12-17(2,3)20/h4-10,20H,1-3H3,(H,18,19)
InChiKey: KCYPEQGZOUORMP-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	acid-sensing (proton-gated) ion channel 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Amiloride-sensitive sodium channel family protein	acid-sensing (proton-gated) ion channel 3	531 aa	523 aa	23.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	protein kinase c iota type	0.0384	0.3361	0.5082
Trypanosoma brucei	cytochrome P450, putative	0.0013	0.0014	0.0014
Brugia malayi	Trypsin family protein	0.0049	0.0346	0.0332
Trypanosoma cruzi	cytochrome P450, putative	0.0013	0.0014	0.0022
Echinococcus multilocularis	Glutaredoxin protein 5	0.0736	0.6539	0.9887
Onchocerca volvulus		0.0049	0.0346	0.5
Brugia malayi	Trypsin-like protease protein 5	0.0049	0.0346	0.0332
Echinococcus granulosus	Glutaredoxin protein 5	0.0736	0.6539	0.9887
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0736	0.6539	0.9887
Echinococcus granulosus	enteropeptidase	0.0049	0.0346	0.0523
Schistosoma mansoni	serine/threonine protein kinase	0.0384	0.3361	0.481
Schistosoma mansoni	serine/threonine protein kinase	0.0384	0.3361	0.481
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0744	0.6613	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0346	0.0332
Echinococcus granulosus	Protein kinase C brain isozyme	0.0384	0.3361	0.5082
Echinococcus granulosus	glycoprotein Antigen 5	0.0049	0.0346	0.0523
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0744	0.6613	0.6613
Echinococcus multilocularis	Mastin	0.0049	0.0346	0.0523
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0384	0.3361	0.3351
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0384	0.3361	0.5082
Brugia malayi	Hr1 repeat family protein	0.0384	0.3361	0.3351
Echinococcus granulosus	nervana 2	0.0736	0.6539	0.9887
Echinococcus multilocularis	rac serine:threonine kinase	0.0744	0.6613	1
Schistosoma mansoni	serine/threonine-protein kinase	0.0744	0.6613	1
Echinococcus multilocularis	nervana 2	0.0736	0.6539	0.9887
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0384	0.3361	0.5082
Trichomonas vaginalis	AGC family protein kinase	0.0384	0.3361	0.0111
Brugia malayi	hypothetical protein	0.0049	0.0346	0.0332
Onchocerca volvulus		0.0049	0.0346	0.5
Echinococcus granulosus	protein kinase c iota type	0.0384	0.3361	0.5082
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0744	0.6613	0.6613
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0384	0.3361	0.3351
Echinococcus granulosus	Mastin	0.0049	0.0346	0.0523
Trichomonas vaginalis	AGC family protein kinase	0.0384	0.3361	0.0111
Echinococcus granulosus	serine threonine protein kinase nrc	0.0744	0.6613	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0384	0.3361	0.3351
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0049	0.0346	0.0332
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0384	0.3361	0.5082
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0744	0.6613	1
Trichomonas vaginalis	AGC family protein kinase	0.0384	0.3361	0.0111
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0384	0.3361	0.5082
Schistosoma mansoni	serine/threonine protein kinase	0.0384	0.3361	0.481
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0384	0.3361	0.5082
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0346	0.0332
Echinococcus multilocularis	nervana 2	0.0736	0.6539	0.9887
Schistosoma mansoni	atypical protein kinase C	0.0384	0.3361	0.481
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0384	0.3361	0.3351
Onchocerca volvulus		0.0049	0.0346	0.5
Brugia malayi	Trypsin family protein	0.0049	0.0346	0.0332
Echinococcus multilocularis	transmembrane protease serine 3	0.0049	0.0346	0.0523
Echinococcus granulosus	serine:threonine protein kinase N2	0.0384	0.3361	0.5082
Schistosoma mansoni	serine/threonine protein kinase	0.0384	0.3361	0.481
Giardia lamblia	Kinase, AGC PKA	0.0744	0.6613	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0346	0.0332
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0744	0.6613	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0384	0.3361	0.481
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0346	0.0332
Onchocerca volvulus		0.0049	0.0346	0.5
Echinococcus granulosus	protein kinase C gamma type	0.0384	0.3361	0.5082
Brugia malayi	Trypsin family protein	0.0049	0.0346	0.0332
Brugia malayi	Trypsin family protein	0.0049	0.0346	0.0332
Echinococcus granulosus	serine/threonine protein kinase	0.0744	0.6613	1
Echinococcus granulosus	protein kinase c epsilon type	0.0384	0.3361	0.5082
Echinococcus multilocularis	glycoprotein Antigen 5	0.0049	0.0346	0.0523
Mycobacterium ulcerans	hypothetical protein	0.0049	0.0346	1
Entamoeba histolytica	protein kinase, putative	0.0384	0.3361	0.3361
Brugia malayi	Protein kinase domain containing protein	0.0384	0.3361	0.3351
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0736	0.6539	0.9887
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0384	0.3361	0.5082
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0744	0.6613	1
Loa Loa (eye worm)	hypothetical protein	0.0384	0.3361	0.3351
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0049	0.0346	0.0523
Echinococcus multilocularis	serine threonine protein kinase	0.0384	0.3361	0.5082
Echinococcus granulosus	NDR protein kinase	0.0384	0.3361	0.5082
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0744	0.6613	1
Schistosoma mansoni	serine/threonine kinase	0.0384	0.3361	0.481
Echinococcus multilocularis	protein kinase c epsilon type	0.0384	0.3361	0.5082
Schistosoma mansoni	serine/threonine-protein kinase	0.0744	0.6613	1
Trypanosoma cruzi	Protein kinase B	0.0744	0.6613	1
Onchocerca volvulus		0.0049	0.0346	0.5
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0384	0.3361	0.5082
Trichomonas vaginalis	AGC family protein kinase	0.0384	0.3361	0.0111
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0384	0.3361	0.5082
Loa Loa (eye worm)	trypsin family protein	0.0049	0.0346	0.0332
Echinococcus granulosus	transmembrane protease serine 3	0.0049	0.0346	0.0523
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0346	0.0332
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0049	0.0346	0.0523
Entamoeba histolytica	protein kinase 2, putative	0.0744	0.6613	0.6613
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0384	0.3361	0.5082
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0049	0.0346	0.0523
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0384	0.3361	0.3351
Schistosoma mansoni	serine/threonine protein kinase	0.0384	0.3361	0.481
Onchocerca volvulus		0.0049	0.0346	0.5
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0384	0.3361	0.5082
Brugia malayi	protein kinase C II.	0.0384	0.3361	0.3351
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0346	0.0332
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0384	0.3361	0.3351
Trypanosoma cruzi	cytochrome P450, putative	0.0013	0.0014	0.0022
Echinococcus multilocularis	enteropeptidase	0.0049	0.0346	0.0523
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0744	0.6613	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0346	0.0332
Schistosoma mansoni	serine/threonine protein kinase	0.0384	0.3361	0.481
Leishmania major	cytochrome p450-like protein	0.0013	0.0014	1
Brugia malayi	Protein kinase domain containing protein	0.0384	0.3361	0.3351
Echinococcus granulosus	nervana 2	0.0736	0.6539	0.9887
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0049	0.0346	0.0523

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 17 uM	Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay	ChEMBL.	21257308

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: CHEMBL1770751

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 1512195