TDR Targets

Basic information

Technical information

TDR Targets ID: 188918
Name: 1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl ]hexan-1-one
MW: 362.465 | Formula: C23H26N2O2
H donors: 1 H acceptors: 2 LogP: 6.21 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCC(=O)c1cnc2c(c1Nc1ccccc1C)cccc2OC
InChi: 1S/C23H26N2O2/c1-4-5-6-13-20(26)18-15-24-23-17(11-9-14-21(23)27-3)22(18)25-19-12-8-7-10-16(19)2/h7-12,14-15H,4-6,13H2,1-3H3,(H,24,25)
InChiKey: BBRYCNFEODUCHO-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

1-[8-methoxy-4-(2-methylanilino)-3-quinolyl]hexan-1-one
1-[8-methoxy-4-(2-methylanilino)-3-quinolyl]-1-hexanone
1-[8-methoxy-4-[(2-methylphenyl)amino]quinolin-3-yl]hexan-1-one
1-[8-methoxy-4-(o-toluidino)-3-quinolyl]hexan-1-one
1-[8-methoxy-4-[(2-methylphenyl)amino]-3-quinolyl]hexan-1-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Sus scrofa	Potassium-transporting ATPase	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
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	Potassium-transporting ATPase	290 aa	306 aa	26.1 %
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	Potassium-transporting ATPase	290 aa	266 aa	24.1 %
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 granulosus	nervana 2	Potassium-transporting ATPase	290 aa	280 aa	29.3 %
Schistosoma japonicum	Sodium/potassium-transporting ATPase subunit beta-1, putative	Potassium-transporting ATPase	290 aa	258 aa	24.4 %
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	Potassium-transporting ATPase	290 aa	266 aa	25.6 %
Echinococcus multilocularis	nervana 2	Potassium-transporting ATPase	290 aa	280 aa	29.6 %
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	Potassium-transporting ATPase	290 aa	254 aa	23.6 %
Drosophila melanogaster	nervana 1	Potassium-transporting ATPase	290 aa	305 aa	23.9 %
Echinococcus multilocularis	nervana 2	Potassium-transporting ATPase	290 aa	265 aa	22.3 %
Onchocerca volvulus	Glutamate carboxypeptidase 2 homolog	Potassium-transporting ATPase	290 aa	301 aa	25.9 %
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	Potassium-transporting ATPase	290 aa	267 aa	21.3 %
Loa Loa (eye worm)	hypothetical protein	Potassium-transporting ATPase	290 aa	301 aa	25.9 %
Schistosoma japonicum	ko:K01540 Na+/K+-exchanging ATPase beta subunit [EC3.6.3.9B], putative	Potassium-transporting ATPase	290 aa	258 aa	23.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0026	0.8923	0.8705
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0027	1	1
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0017	0.3736	0.3736
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0026	0.8923	0.8705
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0026	0.8923	0.8705
Leishmania major	P-type ATPase, putative	0.0014	0.1684	0.1684
Giardia lamblia	Plasma membrane calcium-transporting ATPase 2	0.0017	0.3736	0.2467
Brugia malayi	Na,K-ATPase alpha subunit	0.0017	0.3736	1
Giardia lamblia	Rrm3p helicase	0.0027	1	1
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.3736	0.3736
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0027	1	1
Leishmania major	calcium motive p-type ATPase, putative	0.0014	0.1684	0.1684
Mycobacterium leprae	PROBABLE CATION-TRANSPORTER ATPASE I CTPI	0.0012	0.0441	0.5
Echinococcus granulosus	nervana 2	0.0026	0.8923	0.8705
Echinococcus multilocularis	nervana 2	0.0026	0.8923	0.8705
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.3736	0.3736
Trypanosoma brucei	calcium motive p-type ATPase, putative	0.0014	0.1684	0.1684
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0014	0.1684	0.1684
Brugia malayi	Membrane calcium atpase protein 3	0.0014	0.1684	0.4509
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0026	0.8923	0.8705
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0026	0.8923	0.8705
Mycobacterium tuberculosis	Possible metal cation transporting P-type ATPase CtpH	0.0012	0.0441	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.8923	1
Echinococcus granulosus	sodium:potassium transporting ATPase subunit	0.0026	0.8923	0.8705
Brugia malayi	Sodium/potassium-transporting ATPase alpha chain, putative	0.0012	0.0441	0.118
Toxoplasma gondii	sarco/endoplasmic reticulum Ca2+-ATPase	0.0017	0.3736	1
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	0.0017	0.3736	1
Trypanosoma brucei	calcium-translocating P-type ATPase	0.0014	0.1684	0.1684
Entamoeba histolytica	hypothetical protein, conserved	0.0027	1	1
Toxoplasma gondii	P-type ATPase4, putative	0.0017	0.3736	1
Schistosoma mansoni	ATPase	0.0017	0.3736	0.2467
Schistosoma mansoni	sodium / potassium ATPase beta chain	0.0026	0.8923	0.8705
Onchocerca volvulus		0.0026	0.8923	1
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0017	0.3736	0.3736
Mycobacterium ulcerans	metal cation-transporting p-type ATPase F, CtpF	0.0017	0.3736	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.3736	0.4187
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.3736	0.3736
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.3736	0.3736
Schistosoma mansoni	hypothetical protein	0.0027	1	1
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0017	0.3736	0.3736
Echinococcus granulosus	calcium transporting ATPase type 2C member	0.0017	0.3736	0.2467
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0026	0.8923	0.8705
Echinococcus multilocularis	nervana 2	0.0026	0.8923	0.8705
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0017	0.3736	0.3736
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 2	0.0017	0.3736	0.3736
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	0.0017	0.3736	0.4187
Brugia malayi	Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.0014	0.1684	0.4509
Onchocerca volvulus		0.0026	0.8923	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0027	1	1
Leishmania major	vacuolar-type Ca2 -ATPase, putative	0.0017	0.3736	0.3736
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0027	1	1
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0027	1	1
Echinococcus granulosus	nervana 2	0.0026	0.8923	0.8705
Leishmania major	calcium-transporting ATPase, putative	0.0014	0.1684	0.1684
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.3736	0.3736
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0027	1	1
Trypanosoma brucei	vacuolar-type Ca2+-ATPase, putative	0.0017	0.3736	0.3736
Toxoplasma gondii	calcium-translocating P-type ATPase, PMCA-type protein	0.0017	0.3736	1
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0014	0.1684	0.1684
Trichomonas vaginalis	cation-transporting ATPase fungi, putative	0.0017	0.3736	0.3736
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	0.0012	0.0441	0.0494
Schistosoma mansoni	ATPase	0.0017	0.3736	0.2467
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.0017	0.3736	0.2467
Loa Loa (eye worm)	hypothetical protein	0.0017	0.3736	0.4187
Echinococcus multilocularis	sodium:potassium transporting ATPase subunit	0.0026	0.8923	0.8705
Trypanosoma cruzi	Calcium ATPase SERCA-like	0.0017	0.3736	0.3736
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0026	0.8923	0.8705
Echinococcus granulosus	sarco:endoplasmic reticulum calcium ATPase	0.0017	0.3736	0.2467
Echinococcus multilocularis	nervana 2	0.0026	0.8923	0.8705
Leishmania major	calcium-translocating P-type ATPase	0.0017	0.3736	0.3736
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0026	0.8923	0.8705
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0027	1	1
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0027	1	1
Schistosoma mansoni	transmemberane protein	0.0026	0.8923	0.8705
Echinococcus multilocularis	calcium transporting ATPase type 2C member	0.0017	0.3736	0.2467
Echinococcus multilocularis	nervana 2	0.0026	0.8923	0.8705
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0027	1	1
Plasmodium vivax	P-type ATPase4, putative	0.0017	0.3736	0.5
Toxoplasma gondii	plasma membrane-type Ca(2+)-ATPase A1 PMCAA1	0.0014	0.1684	0.4509
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0014	0.1684	0.1684
Trichomonas vaginalis	conserved hypothetical protein	0.0027	1	1
Echinococcus granulosus	nervana 2	0.0026	0.8923	0.8705
Leishmania major	vacuolar-type Ca2 -ATPase, putative	0.0017	0.3736	0.3736
Echinococcus granulosus	plasma membrane calcium transporting ATPase 2	0.0017	0.3736	0.2467
Echinococcus granulosus	nervana 2	0.0026	0.8923	0.8705
Plasmodium falciparum	non-SERCA-type Ca2+ -transporting P-ATPase	0.0017	0.3736	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0026	0.8923	0.8705
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 1	0.0017	0.3736	0.3736
Echinococcus multilocularis	sarco:endoplasmic reticulum calcium ATPase	0.0017	0.3736	0.2467
Plasmodium vivax	calcium-transporting ATPase, putative	0.0017	0.3736	0.5
Echinococcus multilocularis	Tetracycline resistance leader peptide, TetL	0.0017	0.3736	0.2467
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0017	0.3736	0.3736
Loa Loa (eye worm)	hypothetical protein	0.0026	0.8923	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 10.7 uM kg-1	Inhibition of pentagastrin stimulated gastric acid secretion in anesthetized rat upon intravenous administration	ChEMBL.	1326634
ED50 (functional)	= 10.7 uM kg-1	Inhibition of pentagastrin stimulated gastric acid secretion in anesthetized rat upon intravenous administration	ChEMBL.	1326634
IC50 (binding)	= 2.77 uM	Concentration required to inhibit the activity of K+ stimulated gastric ATPase	ChEMBL.	1326634
IC50 (binding)	= 2.77 uM	Concentration required to inhibit the activity of K+ stimulated gastric ATPase	ChEMBL.	1326634
Inhibition (functional)	= 44.2 %	Inhibition of histamine stimulated gastric acid secretion was tested in heidenhain pouch dog at 4 microM/kg upon oral administration	ChEMBL.	1326634

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: CHEMBL115195
PubChem: 9998751

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 188918