TDR Targets

Basic information

Technical information

TDR Targets ID: 267250
Name: N-methyl-2-[[1-(3-methylpyridin-2-yl)imidazol -2-yl]sulfinylmethyl]aniline
MW: 326.416 | Formula: C17H18N4OS
H donors: 1 H acceptors: 3 LogP: 3.07 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CNc1ccccc1C[S+](c1nccn1c1ncccc1C)[O-]
InChi: 1S/C17H18N4OS/c1-13-6-5-9-19-16(13)21-11-10-20-17(21)23(22)12-14-7-3-4-8-15(14)18-2/h3-11,18H,12H2,1-2H3
InChiKey: VNGZCPROFPVRJY-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

N-methyl-2-[[1-(3-methyl-2-pyridyl)imidazol-2-yl]sulfinylmethyl]aniline
N-methyl-2-[[1-(3-methyl-2-pyridyl)-2-imidazolyl]sulfinylmethyl]aniline
methyl-[2-[[1-(3-methyl-2-pyridyl)imidazol-2-yl]sulfinylmethyl]phenyl]amine

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
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	Potassium-transporting ATPase	290 aa	267 aa	27.3 %
Schistosoma japonicum	ko:K01540 Na+/K+-exchanging ATPase beta subunit [EC3.6.3.9B], putative	Potassium-transporting ATPase	290 aa	258 aa	23.6 %
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	267 aa	27.3 %
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	Potassium-transporting ATPase	290 aa	266 aa	24.1 %
Onchocerca volvulus	Glutamate carboxypeptidase 2 homolog	Potassium-transporting ATPase	290 aa	301 aa	25.9 %
Echinococcus multilocularis	nervana 2	Potassium-transporting ATPase	290 aa	265 aa	22.3 %
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	Potassium-transporting ATPase	290 aa	266 aa	25.6 %
Schistosoma japonicum	Sodium/potassium-transporting ATPase subunit beta, putative	Potassium-transporting ATPase	290 aa	256 aa	25.4 %
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	Potassium-transporting ATPase	290 aa	267 aa	21.3 %
Drosophila melanogaster	nervana 1	Potassium-transporting ATPase	290 aa	305 aa	23.9 %
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 %
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	Potassium-transporting ATPase	290 aa	306 aa	26.1 %
Echinococcus granulosus	nervana 2	Potassium-transporting ATPase	290 aa	280 aa	29.3 %
Loa Loa (eye worm)	hypothetical protein	Potassium-transporting ATPase	290 aa	301 aa	25.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	P-type ATPase4, putative	0.0017	0.06	1
Onchocerca volvulus		0.0167	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0167	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0167	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0167	1	1
Brugia malayi	Trypsin family protein	0.0167	1	1
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 2	0.0017	0.06	1
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0014	0.0387	0.6455
Trypanosoma brucei	calcium-translocating P-type ATPase	0.0014	0.0387	0.6163
Echinococcus multilocularis	glycoprotein Antigen 5	0.0167	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0167	1	1
Loa Loa (eye worm)	E1-E2 ATPase	0.0011	0.0213	0.0213
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0017	0.06	1
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0167	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0167	1	1
Echinococcus granulosus	Mastin	0.0167	1	1
Brugia malayi	E1-E2 ATPase family protein	0.0011	0.0213	0.0213
Echinococcus multilocularis	nervana 2	0.0026	0.1138	0.0781
Plasmodium vivax	P-type ATPase4, putative	0.0017	0.06	0.5
Brugia malayi	Sodium/potassium-transporting ATPase alpha chain, putative	0.0012	0.0258	0.0258
Brugia malayi	Membrane calcium atpase protein 3	0.0014	0.0387	0.0387
Echinococcus granulosus	sodium:potassium transporting ATPase subunit	0.0026	0.1138	0.0781
Trypanosoma cruzi	calcium-transporting ATPase, putative	0.0008	0.0046	0.0762
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1138	0.1138
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0026	0.1138	0.0781
Echinococcus granulosus	calcium transporting ATPase type 2C member	0.0017	0.06	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0167	1	1
Loa Loa (eye worm)	trypsin family protein	0.0167	1	1
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0026	0.1138	0.0781
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0167	1	1
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.06	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0167	1	1
Brugia malayi	Probable calcium-transporting ATPase KIAA0703	0.0008	0.0046	0.0046
Echinococcus granulosus	transmembrane protease serine 3	0.0167	1	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0026	0.1138	0.0781
Entamoeba histolytica	plasma membrane calcium ion-transporting ATPase, putative	0.001	0.0135	0.2249
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.06	1
Echinococcus granulosus	sarco:endoplasmic reticulum calcium ATPase	0.0017	0.06	0.0221
Schistosoma mansoni	cercarial elastase (S01 family)	0.0167	1	1
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0017	0.06	1
Echinococcus granulosus	nervana 2	0.0026	0.1138	0.0781
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	0.0017	0.06	0.06
Trichomonas vaginalis	cation-transporting ATPase fungi, putative	0.0017	0.06	1
Echinococcus multilocularis	calcium transporting ATPase type 2C member	0.0017	0.06	0.0221
Mycobacterium tuberculosis	Possible metal cation transporting P-type ATPase CtpH	0.0012	0.0258	0.5
Echinococcus granulosus	nervana 2	0.0026	0.1138	0.0781
Plasmodium falciparum	non-SERCA-type Ca2+ -transporting P-ATPase	0.0017	0.06	1
Echinococcus granulosus	enteropeptidase	0.0167	1	1
Schistosoma mansoni	hypothetical protein	0.0167	1	1
Mycobacterium leprae	PROBABLE CATION-TRANSPORTER ATPASE I CTPI	0.0012	0.0258	0.5
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.0017	0.06	0.0221
Trypanosoma brucei	P-type H+-ATPase, putative	0.0011	0.0213	0.3012
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0026	0.1138	0.0781
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0026	0.1138	0.0781
Echinococcus granulosus	nervana 2	0.0026	0.1138	0.0781
Leishmania major	vacuolar-type Ca2 -ATPase, putative	0.0017	0.06	1
Loa Loa (eye worm)	hypothetical protein	0.0167	1	1
Schistosoma mansoni	ATPase	0.0017	0.06	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1138	0.1138
Brugia malayi	haloacid dehalogenase-like hydrolase family protein	0.001	0.0135	0.0135
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0167	1	1
Echinococcus multilocularis	nervana 2	0.0026	0.1138	0.0781
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.06	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.06	0.06
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.06	1
Toxoplasma gondii	plasma membrane-type Ca(2+)-ATPase A1 PMCAA1	0.0014	0.0387	0.6455
Echinococcus multilocularis	enteropeptidase	0.0167	1	1
Brugia malayi	Na,K-ATPase alpha subunit	0.0017	0.06	0.06
Onchocerca volvulus		0.0167	1	1
Echinococcus multilocularis	nervana 2	0.0026	0.1138	0.0781
Brugia malayi	Trypsin family protein	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0167	1	1
Entamoeba histolytica	calcium-transporting P-type ATPase, putative	0.0017	0.06	1
Toxoplasma gondii	calcium-translocating P-type ATPase, PMCA-type protein	0.0017	0.06	1
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0017	0.06	1
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	0.0017	0.06	0.0351
Schistosoma mansoni	ATPase	0.0017	0.06	0.0221
Giardia lamblia	Plasma membrane calcium-transporting ATPase 2	0.0017	0.06	1
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.0017	0.06	1
Brugia malayi	hypothetical protein	0.0167	1	1
Trypanosoma cruzi	P-type H+-ATPase, putative	0.0011	0.0213	0.3545
Schistosoma mansoni	transmemberane protein	0.0026	0.1138	0.0781
Onchocerca volvulus		0.0167	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0167	1	1
Toxoplasma gondii	sarco/endoplasmic reticulum Ca2+-ATPase	0.0017	0.06	1
Entamoeba histolytica	plasma membrane calcium-transporting ATPase 1, putative	0.001	0.0135	0.2249
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0167	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0167	1	1
Loa Loa (eye worm)	calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.0008	0.0046	0.0046
Onchocerca volvulus		0.0167	1	1
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0167	1	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0026	0.1138	0.0781
Onchocerca volvulus		0.0167	1	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0026	0.1138	0.0781
Schistosoma mansoni	cercarial elastase (S01 family)	0.0167	1	1
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0026	0.1138	0.0781
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.0017	0.06	1
Trichomonas vaginalis	cation-transporting ATPase, putative	0.0017	0.06	1
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0014	0.0387	0.6455
Echinococcus granulosus	glycoprotein Antigen 5	0.0167	1	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0026	0.1138	0.0781
Schistosoma mansoni	hypothetical protein	0.0167	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0167	1	1
Leishmania major	calcium-transporting ATPase, putative	0.0014	0.0387	0.4509
Echinococcus granulosus	nervana 2	0.0026	0.1138	0.0781
Trypanosoma cruzi	P-type H+-ATPase, putative	0.0011	0.0213	0.3545
Schistosoma mansoni	cercarial elastase (S01 family)	0.0167	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0167	1	1
Echinococcus multilocularis	sarco:endoplasmic reticulum calcium ATPase	0.0017	0.06	0.0221
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0017	0.06	1
Echinococcus multilocularis	Tetracycline resistance leader peptide, TetL	0.0017	0.06	0.0221
Plasmodium vivax	calcium-transporting ATPase, putative	0.0017	0.06	0.5
Leishmania major	calcium-translocating P-type ATPase	0.0017	0.06	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0167	1	1
Mycobacterium ulcerans	metal cation-transporting p-type ATPase F, CtpF	0.0017	0.06	0.0351
Trypanosoma brucei	P-type H+-ATPase, putative	0.0011	0.0213	0.3012
Onchocerca volvulus		0.0026	0.1138	0.0572
Leishmania major	calcium motive p-type ATPase, putative	0.0014	0.0387	0.4509
Brugia malayi	Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.0014	0.0387	0.0387
Echinococcus multilocularis	sodium:potassium transporting ATPase subunit	0.0026	0.1138	0.0781
Echinococcus granulosus	plasma membrane calcium transporting ATPase 2	0.0017	0.06	0.0221
Schistosoma mansoni	sodium / potassium ATPase beta chain	0.0026	0.1138	0.0781
Loa Loa (eye worm)	hypothetical protein	0.0017	0.06	0.06
Brugia malayi	Trypsin family protein	0.0167	1	1
Leishmania major	P-type ATPase, putative	0.0014	0.0387	0.4509
Echinococcus multilocularis	nervana 2	0.0026	0.1138	0.0781
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0167	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0167	1	1
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.0017	0.06	1
Loa Loa (eye worm)	hypothetical protein	0.0167	1	1
Onchocerca volvulus		0.0167	1	1
Echinococcus multilocularis	transmembrane protease serine 3	0.0167	1	1
Trypanosoma brucei	calcium motive p-type ATPase, putative	0.0014	0.0387	0.6163
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0014	0.0387	0.4509
Loa Loa (eye worm)	hypothetical protein	0.0167	1	1
Loa Loa (eye worm)	calcium ATPase	0.001	0.0135	0.0135
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	0.0012	0.0258	0.0258
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0167	1	1
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 1	0.0017	0.06	1
Trypanosoma brucei	vacuolar-type Ca2+-ATPase, putative	0.0017	0.06	1
Leishmania major	vacuolar-type Ca2 -ATPase, putative	0.0017	0.06	1
Brugia malayi	Trypsin-like protease protein 5	0.0167	1	1
Echinococcus multilocularis	Mastin	0.0167	1	1
Toxoplasma gondii	P-type ATPase PMA1	0.0011	0.0213	0.3545
Trypanosoma cruzi	Calcium ATPase SERCA-like	0.0017	0.06	1
Mycobacterium ulcerans	hypothetical protein	0.0167	1	1
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0046	0.0046
Onchocerca volvulus		0.0026	0.1138	0.0572
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0017	0.06	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.5 uM	In vitro inhibition against H+/K+ ATPase from porcine gastric mucosal membrane vesicles	ChEMBL.	8558532
IC50 (binding)	= 7.5 uM	In vitro inhibition against H+/K+ ATPase from porcine gastric mucosal membrane vesicles	ChEMBL.	8558532
Inhibition (functional)	0 %	Gastric antisecretory activity was tested in rats at 30 mg/kg, po expressed as the percentage of inhibition against the acid output of the control group; Not determined	ChEMBL.	8558532

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: CHEMBL348541
PubChem: 10496374

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 267250