TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 399.482 | Formula: C26H25NO3
H donors: 2 H acceptors: 3 LogP: 4.94 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OCC(c1ncc(c(c1)OCc1ccccc1O)C)Cc1cccc2c1cccc2
InChi: 1S/C26H25NO3/c1-18-15-27-24(14-26(18)30-17-21-8-3-5-12-25(21)29)22(16-28)13-20-10-6-9-19-7-2-4-11-23(19)20/h2-12,14-15,22,28-29H,13,16-17H2,1H3
InChiKey: WEQCXSQOTOYGII-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
Sus scrofa	Potassium-transporting ATPase	Starlite/ChEMBL	No 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
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	Potassium-transporting ATPase	290 aa	254 aa	23.6 %
Onchocerca volvulus	Glutamate carboxypeptidase 2 homolog	Potassium-transporting ATPase	290 aa	301 aa	25.9 %
Loa Loa (eye worm)	hypothetical protein	Potassium-transporting ATPase	290 aa	301 aa	25.9 %
Drosophila melanogaster	nervana 1	Potassium-transporting ATPase	290 aa	305 aa	23.9 %
Schistosoma japonicum	ko:K01540 Na+/K+-exchanging ATPase beta subunit [EC3.6.3.9B], putative	Potassium-transporting ATPase	290 aa	258 aa	23.6 %
Echinococcus granulosus	nervana 2	Potassium-transporting ATPase	290 aa	280 aa	29.3 %
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	Potassium-transporting ATPase	290 aa	267 aa	27.3 %
Schistosoma japonicum	Sodium/potassium-transporting ATPase subunit beta, putative	Potassium-transporting ATPase	290 aa	256 aa	25.4 %
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	Potassium-transporting ATPase	290 aa	267 aa	27.3 %
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	Potassium-transporting ATPase	290 aa	266 aa	24.1 %
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	Potassium-transporting ATPase	290 aa	306 aa	26.1 %
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	Potassium-transporting ATPase	290 aa	266 aa	25.6 %
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	Potassium-transporting ATPase	290 aa	267 aa	21.3 %
Schistosoma japonicum	Sodium/potassium-transporting ATPase subunit beta-1, putative	Potassium-transporting ATPase	290 aa	258 aa	24.4 %
Echinococcus multilocularis	nervana 2	Potassium-transporting ATPase	290 aa	265 aa	22.3 %
Echinococcus multilocularis	nervana 2	Potassium-transporting ATPase	290 aa	280 aa	29.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.1012	0.8314	0.8312
Onchocerca volvulus		0.0026	0.0117	0.09
Schistosoma mansoni	hypothetical protein	0.022	0.173	0.1894
Loa Loa (eye worm)	hypothetical protein	0.0113	0.084	0.1139
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.0017	0.0045	0.0031
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0113	0.084	0.0825
Echinococcus multilocularis	glutamate receptor 2	0.0899	0.7378	0.7373
Loa Loa (eye worm)	hypothetical protein	0.0305	0.2442	0.331
Echinococcus multilocularis	nervana 2	0.0026	0.0117	0.01
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0113	0.084	0.1139
Trypanosoma brucei	vacuolar-type Ca2+-ATPase, putative	0.0017	0.0045	1
Mycobacterium leprae	PROBABLE CATION-TRANSPORTER ATPASE I CTPI	0.0012	0	0.5
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0026	0.0117	0.01
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0728	0.5954	0.5947
Echinococcus multilocularis	glutamate receptor 2	0.1012	0.8314	0.8312
Echinococcus granulosus	tyrosine kinase	0.0113	0.084	0.0825
Echinococcus granulosus	calcium transporting ATPase type 2C member	0.0017	0.0045	0.0028
Echinococcus multilocularis	glutamate receptor 2	0.0792	0.6488	0.6482
Schistosoma mansoni	glutamate receptor AMPA	0.0594	0.484	0.5331
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0113	0.084	0.1139
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0017	0.0045	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0117	0.0158
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.0045	1
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0113	0.084	0.0825
Echinococcus multilocularis	nervana 2	0.0026	0.0117	0.01
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0113	0.084	0.0825
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0026	0.0117	0.01
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0026	0.0117	0.011
Leishmania major	calcium-translocating P-type ATPase	0.0017	0.0045	0.0343
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.1012	0.8314	0.8312
Echinococcus granulosus	plasma membrane calcium transporting ATPase 2	0.0017	0.0045	0.0028
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0026	0.0117	0.01
Brugia malayi	hypothetical protein	0.0113	0.084	0.1139
Echinococcus granulosus	nervana 2	0.0026	0.0117	0.01
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.1215	1	1
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.022	0.173	0.1716
Schistosoma mansoni	glutamate receptor kainate	0.1102	0.9064	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.084	0.1139
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 1	0.0017	0.0045	1
Schistosoma mansoni	glutamate receptor NMDA	0.0707	0.5776	0.6366
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0113	0.084	0.0825
Brugia malayi	Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.0014	0.0017	0.0023
Plasmodium falciparum	non-SERCA-type Ca2+ -transporting P-ATPase	0.0017	0.0045	1
Entamoeba histolytica	hypothetical protein	0.0113	0.084	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.1215	1	1
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0017	0.0045	1
Trichomonas vaginalis	cation-transporting ATPase fungi, putative	0.0017	0.0045	1
Mycobacterium tuberculosis	Possible metal cation transporting P-type ATPase CtpH	0.0012	0	0.5
Trypanosoma cruzi	Calcium ATPase SERCA-like	0.0017	0.0045	0.0343
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0113	0.084	0.1139
Echinococcus multilocularis	Tetracycline resistance leader peptide, TetL	0.0017	0.0045	0.0028
Brugia malayi	Membrane calcium atpase protein 3	0.0014	0.0017	0.0023
Echinococcus multilocularis	sarco:endoplasmic reticulum calcium ATPase	0.0017	0.0045	0.0028
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0026	0.0117	0.01
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0017	0.0045	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.084	0.1139
Onchocerca volvulus		0.0113	0.084	1
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	0.0017	0.0045	0.0062
Schistosoma mansoni	ATPase	0.0017	0.0045	0.0031
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0026	0.0117	0.01
Echinococcus multilocularis	tyrosine kinase	0.0113	0.084	0.0825
Leishmania major	vacuolar-type Ca2 -ATPase, putative	0.0017	0.0045	0.0343
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.0045	1
Schistosoma mansoni	transmemberane protein	0.0026	0.0117	0.011
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.022	0.173	0.1716
Echinococcus granulosus	nervana 2	0.0026	0.0117	0.01
Schistosoma mansoni	glutamate receptor kainate	0.0594	0.484	0.5331
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0594	0.484	0.4831
Giardia lamblia	Plasma membrane calcium-transporting ATPase 2	0.0017	0.0045	1
Echinococcus granulosus	glutamate receptor 2	0.0792	0.6488	0.6482
Trypanosoma cruzi	extracellular receptor, putative	0.0113	0.084	1
Schistosoma mansoni	tyrosine kinase	0.0113	0.084	0.091
Loa Loa (eye worm)	hypothetical protein	0.0113	0.084	0.1139
Brugia malayi	Receptor family ligand binding region containing protein	0.0113	0.084	0.1139
Echinococcus multilocularis	NMDA receptor	0.0728	0.5954	0.5947
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0113	0.084	1
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0026	0.0117	0.011
Echinococcus granulosus	glutamate receptor 4	0.0305	0.2442	0.2429
Brugia malayi	Guanylyl cyclase protein 23	0.0113	0.084	0.1139
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.0045	1
Schistosoma mansoni	glutamate receptor NMDA	0.0594	0.484	0.5331
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0026	0.0117	0.01
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0525	0.4268	0.4259
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.1215	1	1
Brugia malayi	Na,K-ATPase alpha subunit	0.0017	0.0045	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0305	0.2442	0.331
Echinococcus granulosus	nervana 2	0.0026	0.0117	0.01
Schistosoma mansoni	ATPase	0.0017	0.0045	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0305	0.2442	0.331
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0017	0.0045	1
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0594	0.484	0.4831
Plasmodium vivax	calcium-transporting ATPase, putative	0.0017	0.0045	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0045	0.0062
Plasmodium vivax	P-type ATPase4, putative	0.0017	0.0045	0.5
Echinococcus granulosus	sarco:endoplasmic reticulum calcium ATPase	0.0017	0.0045	0.0028
Leishmania major	extracellular receptor, putative	0.0113	0.084	1
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.0045	1
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0113	0.084	0.1139
Schistosoma mansoni	glutamate receptor AMPA	0.0594	0.484	0.5331
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0728	0.5954	0.5947
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0113	0.084	0.1139
Loa Loa (eye worm)	glutamate receptor	0.0113	0.084	0.1139
Brugia malayi	metabotropic glutamate receptor type 2	0.0113	0.084	0.1139
Echinococcus granulosus	nervana 2	0.0026	0.0117	0.01
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0113	0.084	0.1139
Echinococcus multilocularis	nervana 2	0.0026	0.0117	0.01
Toxoplasma gondii	calcium-translocating P-type ATPase, PMCA-type protein	0.0017	0.0045	1
Leishmania major	vacuolar-type Ca2 -ATPase, putative	0.0017	0.0045	0.0343
Echinococcus granulosus	nmda type glutamate receptor	0.022	0.173	0.1716
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.1215	1	1
Echinococcus multilocularis	calcium transporting ATPase type 2C member	0.0017	0.0045	0.0028
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0113	0.084	0.0825
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0728	0.5954	0.5947
Echinococcus granulosus	glutamate receptor 2	0.1012	0.8314	0.8312
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0728	0.5954	0.5947
Schistosoma mansoni	metabotropic glutamate receptor	0.0113	0.084	0.091
Toxoplasma gondii	sarco/endoplasmic reticulum Ca2+-ATPase	0.0017	0.0045	1
Echinococcus multilocularis	sodium:potassium transporting ATPase subunit	0.0026	0.0117	0.01
Echinococcus multilocularis	nmda type glutamate receptor	0.0113	0.084	0.0825
Loa Loa (eye worm)	glutamate receptor 2	0.0594	0.484	0.656
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0026	0.0117	0.011
Echinococcus multilocularis	nervana 2	0.0026	0.0117	0.01
Brugia malayi	Receptor family ligand binding region containing protein	0.0113	0.084	0.1139
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0525	0.4268	0.4259
Loa Loa (eye worm)	hypothetical protein	0.0113	0.084	0.1139
Schistosoma mansoni	glutamate receptor kainate	0.1102	0.9064	1
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.0045	1
Onchocerca volvulus		0.0026	0.0117	0.09
Loa Loa (eye worm)	glutamate receptor 1	0.0899	0.7378	1
Echinococcus multilocularis	nmda type glutamate receptor	0.022	0.173	0.1716
Loa Loa (eye worm)	hypothetical protein	0.0113	0.084	0.1139
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0045	0.0062
Echinococcus granulosus	nmda type glutamate receptor	0.0113	0.084	0.0825
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0113	0.084	0.1139
Echinococcus multilocularis	glutamate receptor 4	0.0305	0.2442	0.2429
Schistosoma mansoni	tyrosine kinase	0.0113	0.084	0.091
Echinococcus granulosus	glutamate receptor 1	0.0305	0.2442	0.2429
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0017	0.0045	0.0343
Echinococcus granulosus	receptor type guanylyl cyclase	0.0113	0.084	0.0825
Schistosoma mansoni	metabotropic glutamate receptor	0.0113	0.084	0.091
Schistosoma mansoni	ATP-binding cassette transporter	0.0594	0.484	0.5331
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0113	0.084	0.0825
Schistosoma mansoni	sodium / potassium ATPase beta chain	0.0026	0.0117	0.011
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0117	0.0158
Brugia malayi	Glutamate receptor 2 precursor	0.0899	0.7378	1
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0113	0.084	0.1139
Echinococcus granulosus	sodium:potassium transporting ATPase subunit	0.0026	0.0117	0.01
Schistosoma mansoni	protein kinase	0.0113	0.084	0.091
Loa Loa (eye worm)	hypothetical protein	0.0113	0.084	0.1139
Onchocerca volvulus		0.0113	0.084	1
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0113	0.084	0.0825
Toxoplasma gondii	P-type ATPase4, putative	0.0017	0.0045	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.1215	1	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.084	0.1139
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 2	0.0017	0.0045	1
Mycobacterium ulcerans	metal cation-transporting p-type ATPase F, CtpF	0.0017	0.0045	1
Brugia malayi	Glutamate receptor 1 precursor	0.0899	0.7378	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.084	0.1139
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	0.0017	0.0045	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.8 uM	The compound was tested for its inhibitory activity against H+/K+ ATPase by using hog stomach membrane fractions (pH 6.4)	ChEMBL.	No reference
IC50 (binding)	= 1.8 uM	The compound was tested for its inhibitory activity against H+/K+ ATPase by using hog stomach membrane fractions (pH 6.4)	ChEMBL.	No reference
Inhibition (functional)	= 7.7 %	Compound at an intravenous dose of 3 mg/kg was tested in vivo for the inhibition of tetragastrin-induced acid secretion in acute fistula rats	ChEMBL.	No reference
Inhibition (functional)	= 33 %	Compound at an intradermal dose of 10 mg/kg was tested in vivo for the inhibition of tetragastrin-induced acid secretion in pylorus-ligated rats	ChEMBL.	No reference

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: CHEMBL146965

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 257351