Detailed information for compound 267273

Basic information

Technical information
  • TDR Targets ID: 267273
  • Name: N,N-dimethyl-2-[[1-(4-methylpyridin-2-yl)imid azol-2-yl]sulfinylmethyl]aniline
  • MW: 340.443 | Formula: C18H20N4OS
  • H donors: 0 H acceptors: 3 LogP: 3.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccnc(c1)n1ccnc1[S+](Cc1ccccc1N(C)C)[O-]
  • InChi: 1S/C18H20N4OS/c1-14-8-9-19-17(12-14)22-11-10-20-18(22)24(23)13-15-6-4-5-7-16(15)21(2)3/h4-12H,13H2,1-3H3
  • InChiKey: IOGRHGJCBOACKK-UHFFFAOYSA-N  

Network

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Synonyms

  • N,N-dimethyl-2-[[1-(4-methyl-2-pyridyl)imidazol-2-yl]sulfinylmethyl]aniline
  • N,N-dimethyl-2-[[1-(4-methyl-2-pyridyl)-2-imidazolyl]sulfinylmethyl]aniline
  • dimethyl-[2-[[1-(4-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
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit Potassium-transporting ATPase   290 aa 267 aa 21.3 %
Onchocerca volvulus Glutamate carboxypeptidase 2 homolog Potassium-transporting ATPase   290 aa 301 aa 25.9 %
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 254 aa 23.6 %
Drosophila melanogaster nervana 1 Potassium-transporting ATPase   290 aa 305 aa 23.9 %
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit beta-1, putative Potassium-transporting ATPase   290 aa 258 aa 24.4 %
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit Potassium-transporting ATPase   290 aa 266 aa 24.1 %
Echinococcus granulosus nervana 2 Potassium-transporting ATPase   290 aa 280 aa 29.3 %
Echinococcus multilocularis nervana 2 Potassium-transporting ATPase   290 aa 280 aa 29.6 %
Echinococcus granulosus sodium:potassium dependent atpase beta subunit Potassium-transporting ATPase   290 aa 267 aa 27.3 %
Loa Loa (eye worm) hypothetical protein Potassium-transporting ATPase   290 aa 301 aa 25.9 %
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit Potassium-transporting ATPase   290 aa 306 aa 26.1 %
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit beta, putative Potassium-transporting ATPase   290 aa 256 aa 25.4 %
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 multilocularis sodium:potassium dependent atpase beta subunit Potassium-transporting ATPase   290 aa 267 aa 27.3 %
Echinococcus multilocularis nervana 2 Potassium-transporting ATPase   290 aa 265 aa 22.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica plasma membrane calcium-transporting ATPase 1, putative 0.001 0.0352 0.2249
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0026 0.2966 0.2796
Loa Loa (eye worm) Notch2 0.0009 0.0237 0.0237
Onchocerca volvulus 0.0069 1 1
Onchocerca volvulus Peroxidase homolog 0.0069 1 1
Loa Loa (eye worm) calcium ATPase 0.001 0.0352 0.0352
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0026 0.2966 0.2796
Brugia malayi EGF-like domain containing protein 0.0009 0.0237 0.0237
Schistosoma mansoni ATPase 0.0017 0.1564 0.136
Loa Loa (eye worm) blistered cuticle protein 3 0.0069 1 1
Trypanosoma brucei P-type H+-ATPase, putative 0.0011 0.0554 0.3012
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0017 0.1564 1
Brugia malayi Animal haem peroxidase family protein 0.0069 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Onchocerca volvulus 0.0026 0.2966 0.2796
Loa Loa (eye worm) hypothetical protein 0.0069 1 1
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0017 0.1564 0.136
Brugia malayi Na,K-ATPase alpha subunit 0.0017 0.1564 0.1564
Loa Loa (eye worm) calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0008 0.0119 0.0119
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0017 0.1564 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Brugia malayi GCC2 and GCC3 family protein 0.0009 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.0069 1 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0014 0.101 0.4509
Trypanosoma cruzi P-type H+-ATPase, putative 0.0011 0.0554 0.3545
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0017 0.1564 0.136
Loa Loa (eye worm) hypothetical protein 0.0069 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0017 0.1564 0.1564
Leishmania major calcium motive p-type ATPase, putative 0.0014 0.101 0.4509
Brugia malayi Peroxidasin 0.0069 1 1
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0014 0.101 0.0792
Onchocerca volvulus 0.0026 0.2966 0.2796
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0017 0.1564 1
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0014 0.101 0.0792
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0012 0.0674 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Echinococcus granulosus Na:K ATPase alpha subunit 0.0014 0.101 0.0792
Brugia malayi Delta serrate ligand family protein 0.0009 0.0237 0.0237
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0026 0.2966 0.2796
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.1564 1
Echinococcus multilocularis peroxidasin 0.0069 1 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0017 0.1564 1
Brugia malayi Blistered cuticle protein 3 0.0069 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0069 1 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0017 0.1564 1
Loa Loa (eye worm) hypothetical protein 0.0069 1 1
Trypanosoma cruzi calcium-transporting ATPase, putative 0.0008 0.0119 0.0762
Echinococcus granulosus calcium transporting atpase 0.0014 0.101 0.0792
Echinococcus multilocularis nervana 2 0.0026 0.2966 0.2796
Loa Loa (eye worm) E1-E2 ATPase 0.0011 0.0554 0.0554
Brugia malayi Membrane calcium atpase protein 3 0.0014 0.101 0.101
Toxoplasma gondii EGF family domain-containing protein 0.0009 0.0237 0.1512
Brugia malayi Animal haem peroxidase family protein 0.0069 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0026 0.2966 0.2796
Leishmania major calcium-transporting ATPase, putative 0.0014 0.101 0.4509
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0014 0.101 0.0792
Loa Loa (eye worm) hypothetical protein 0.0069 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0026 0.2966 0.2796
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0017 0.1564 1
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0014 0.101 0.0792
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0017 0.1564 1
Onchocerca volvulus Dual oxidase homolog 0.0069 1 1
Echinococcus multilocularis nervana 2 0.0026 0.2966 0.2796
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Brugia malayi EGF-like domain containing protein 0.0009 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Loa Loa (eye worm) animal heme peroxidase 0.0069 1 1
Plasmodium vivax calcium-transporting ATPase, putative 0.0017 0.1564 0.5
Brugia malayi EGF-like domain containing protein 0.0009 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.0008 0.0119 0.0119
Brugia malayi haloacid dehalogenase-like hydrolase family protein 0.001 0.0352 0.0352
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0014 0.101 0.0792
Echinococcus multilocularis nervana 2 0.0026 0.2966 0.2796
Onchocerca volvulus 0.0017 0.1564 0.136
Brugia malayi EGF-like domain containing protein 0.0009 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.0069 1 1
Loa Loa (eye worm) notch protein 0.0009 0.0237 0.0237
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0014 0.101 0.0792
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0017 0.1564 1
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0017 0.1564 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0017 0.1564 1
Brugia malayi Calcium binding EGF domain containing protein 0.0009 0.0237 0.0237
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0014 0.101 0.6455
Brugia malayi notch-like transmembrane receptor 0.0009 0.0237 0.0237
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.1564 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0026 0.2966 0.2796
Plasmodium vivax P-type ATPase4, putative 0.0017 0.1564 0.5
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0014 0.101 0.0792
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.1564 1
Onchocerca volvulus 0.0069 1 1
Loa Loa (eye worm) hypothetical protein 0.0069 1 1
Brugia malayi EGF-like domain containing protein 0.0009 0.0237 0.0237
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.1564 1
Loa Loa (eye worm) hypothetical protein 0.0069 1 1
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0026 0.2966 0.2796
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0017 0.1564 1
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0017 0.1564 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0012 0.0674 0.0674
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0017 0.1564 1
Loa Loa (eye worm) animal heme peroxidase 0.0069 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Onchocerca volvulus 0.0069 1 1
Trypanosoma cruzi P-type H+-ATPase, putative 0.0011 0.0554 0.3545
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0014 0.101 0.0792
Loa Loa (eye worm) hypothetical protein 0.0069 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Schistosoma mansoni transmemberane protein 0.0026 0.2966 0.2796
Schistosoma mansoni peroxidasin 0.0069 1 1
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0017 0.1564 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0026 0.2966 0.2796
Trypanosoma brucei calcium-translocating P-type ATPase 0.0014 0.101 0.6163
Loa Loa (eye worm) hypothetical protein 0.0017 0.1564 0.1564
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0014 0.101 0.6455
Onchocerca volvulus Peroxidasin homolog 0.0069 1 1
Loa Loa (eye worm) hypothetical protein 0.0069 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0026 0.2966 0.2796
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0017 0.1564 0.136
Loa Loa (eye worm) hypothetical protein 0.0069 1 1
Brugia malayi E1-E2 ATPase family protein 0.0011 0.0554 0.0554
Brugia malayi Animal haem peroxidase family protein 0.0069 1 1
Leishmania major calcium-translocating P-type ATPase 0.0017 0.1564 1
Brugia malayi Cadherin domain containing protein 0.0009 0.0237 0.0237
Echinococcus multilocularis calcium transporting atpase 0.0014 0.101 0.0792
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0014 0.101 0.5824
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0014 0.101 0.0792
Echinococcus granulosus nervana 2 0.0026 0.2966 0.2796
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0012 0.0674 0.0674
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0017 0.1564 0.136
Schistosoma mansoni ATPase 0.0017 0.1564 0.136
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.0069 1 1
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0014 0.101 0.0792
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0026 0.2966 0.2796
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Echinococcus granulosus peroxidasin 0.0069 1 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0014 0.101 0.6455
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0017 0.1564 0.136
Trichomonas vaginalis cation-transporting ATPase, putative 0.0017 0.1564 1
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0017 0.1564 1
Brugia malayi Calcium binding EGF domain containing protein 0.0009 0.0237 0.0237
Toxoplasma gondii P-type ATPase4, putative 0.0017 0.1564 1
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0014 0.101 0.6163
Trichomonas vaginalis cation-transporting ATPase, putative 0.0017 0.1564 1
Leishmania major P-type ATPase, putative 0.0014 0.101 0.4509
Loa Loa (eye worm) hypothetical protein 0.0026 0.2966 0.2966
Echinococcus granulosus nervana 2 0.0026 0.2966 0.2796
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0026 0.2966 0.2796
Echinococcus granulosus nervana 2 0.0026 0.2966 0.2796
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0017 0.1564 0.136
Onchocerca volvulus Chorion peroxidase homolog 0.0069 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0017 0.1564 1
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.0012 0.0674 0.5
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0008 0.0119 0.0119
Toxoplasma gondii P-type ATPase PMA1 0.0011 0.0554 0.3545
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0014 0.101 0.0792
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0026 0.2966 0.2796
Onchocerca volvulus Peroxidasin homolog 0.0069 1 1
Brugia malayi EGF-like domain containing protein 0.0009 0.0237 0.0237
Brugia malayi Calcium binding EGF domain containing protein 0.0009 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Brugia malayi Animal haem peroxidase family protein 0.0069 1 1
Brugia malayi Cadherin domain containing protein 0.0009 0.0237 0.0237
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0017 0.1564 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.1564 1
Brugia malayi Muscle positioning protein 4 0.0009 0.0237 0.0237
Brugia malayi Animal haem peroxidase family protein 0.0069 1 1
Onchocerca volvulus Peroxidase homolog 0.0069 1 1
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0014 0.101 0.101
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0017 0.1564 0.136
Loa Loa (eye worm) hypothetical protein 0.0069 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0017 0.1564 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Loa Loa (eye worm) animal heme peroxidase 0.0069 1 1
Trichomonas vaginalis cation-transporting ATPase, putative 0.0017 0.1564 1
Echinococcus multilocularis nervana 2 0.0026 0.2966 0.2796
Trypanosoma brucei P-type H+-ATPase, putative 0.0011 0.0554 0.3012
Loa Loa (eye worm) hypothetical protein 0.0069 1 1
Schistosoma mansoni peroxidasin 0.0069 1 1
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.001 0.0352 0.2249
Loa Loa (eye worm) hypothetical protein 0.0009 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.0017 0.1564 0.1564
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0014 0.101 0.5824
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0009 0.0237 0.0237
Loa Loa (eye worm) hypothetical protein 0.0026 0.2966 0.2966
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0017 0.1564 1
Brugia malayi EGF-like domain containing protein 0.0009 0.0237 0.0237
Echinococcus granulosus nervana 2 0.0026 0.2966 0.2796

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.5 uM In vitro inhibition against H+/K+ ATPase from porcine gastric mucosal membrane vesicles ChEMBL. 8558532
IC50 (binding) = 2.5 uM In vitro inhibition against H+/K+ ATPase from porcine gastric mucosal membrane vesicles ChEMBL. 8558532
Inhibition (functional) = 79 % 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 ChEMBL. 8558532
Inhibition (functional) = 79 % 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 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

Bibliographic References

1 literature reference was collected for this gene.

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