Detailed information for compound 153189

Basic information

Technical information
  • TDR Targets ID: 153189
  • Name: 2-N-(4-fluoro-2-methylphenyl)-4-N-methyl-4-N- phenylthieno[3,2-d]pyrimidine-2,4-diamine
  • MW: 364.439 | Formula: C20H17FN4S
  • H donors: 1 H acceptors: 2 LogP: 5.66 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)C)Nc1nc(N(c2ccccc2)C)c2c(n1)ccs2
  • InChi: 1S/C20H17FN4S/c1-13-12-14(21)8-9-16(13)22-20-23-17-10-11-26-18(17)19(24-20)25(2)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,22,23,24)
  • InChiKey: FTZCQVACADOUBP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N2-(4-fluoro-2-methyl-phenyl)-N4-methyl-N4-phenyl-thieno[3,2-d]pyrimidine-2,4-diamine
  • N2-(4-fluoro-2-methylphenyl)-N4-methyl-N4-phenylthieno[3,2-d]pyrimidine-2,4-diamine
  • [2-(4-fluoro-2-methyl-anilino)thieno[3,2-d]pyrimidin-4-yl]-methyl-phenyl-amine
  • N-(4-fluoro-2-methylphenyl)-N'-methyl-N'-phenylthieno[2,3-e]pyrimidine-2,4-diamine
  • N-(4-fluoro-2-methyl-phenyl)-N'-methyl-N'-phenyl-thieno[2,3-e]pyrimidine-2,4-diamine
  • [2-[(4-fluoro-2-methyl-phenyl)amino]thieno[2,3-e]pyrimidin-4-yl]-methyl-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 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 Sodium/potassium-transporting ATPase subunit beta-1, putative Potassium-transporting ATPase   290 aa 258 aa 24.4 %
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 nervana 2 Potassium-transporting ATPase   290 aa 280 aa 29.6 %
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 %
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 %
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 266 aa 24.1 %
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 306 aa 26.1 %
Echinococcus granulosus 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.0246 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0026 0.0466 0.0313
Brugia malayi E1-E2 ATPase family protein 0.0011 0.0087 0.0087
Trypanosoma brucei P-type H+-ATPase, putative 0.0011 0.0087 0.3012
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0026 0.0466 0.0313
Echinococcus granulosus divalent metal transporter DMT1B 0.0398 1 1
Brugia malayi Membrane calcium atpase protein 3 0.0014 0.0159 0.0159
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0017 0.0246 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0026 0.0466 0.0313
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0017 0.0246 0.0089
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.001 0.0055 0.2249
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0017 0.0246 1
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0017 0.0246 0.0246
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.0246 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0014 0.0159 0.6455
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0017 0.0246 0.0246
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0026 0.0466 0.0313
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0026 0.0466 0.0313
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0017 0.0246 1
Trichomonas vaginalis cation-transporting ATPase, putative 0.0017 0.0246 1
Echinococcus multilocularis nervana 2 0.0026 0.0466 0.0313
Onchocerca volvulus Protein Malvolio homolog 0.0398 1 1
Echinococcus granulosus nervana 2 0.0026 0.0466 0.0313
Loa Loa (eye worm) calcium ATPase 0.001 0.0055 0.0055
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0017 0.0246 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0014 0.0159 0.4509
Schistosoma mansoni divalent metal transporter DMT1B 0.0398 1 1
Trichomonas vaginalis cation-transporting ATPase, putative 0.0017 0.0246 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0014 0.0159 0.6455
Loa Loa (eye worm) hypothetical protein 0.0026 0.0466 0.0466
Leishmania major calcium motive p-type ATPase, putative 0.0014 0.0159 0.4509
Trypanosoma brucei P-type H+-ATPase, putative 0.0011 0.0087 0.3012
Loa Loa (eye worm) hypothetical protein 0.0026 0.0466 0.0466
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0017 0.0246 0.0089
Toxoplasma gondii P-type ATPase4, putative 0.0017 0.0246 0.0246
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0017 0.0246 1
Echinococcus multilocularis nervana 2 0.0026 0.0466 0.0313
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0014 0.0159 0.0159
Toxoplasma gondii divalent metal transporter, putative 0.0398 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0026 0.0466 0.0313
Trypanosoma brucei calcium-translocating P-type ATPase 0.0014 0.0159 0.6163
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0026 0.0466 0.0313
Schistosoma mansoni ATPase 0.0017 0.0246 0.0089
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0017 0.0246 1
Brugia malayi haloacid dehalogenase-like hydrolase family protein 0.001 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0017 0.0246 0.0246
Plasmodium vivax metal transporter, putative 0.0398 1 1
Mycobacterium ulcerans manganese transport protein MntH 0.0398 1 1
Loa Loa (eye worm) hypothetical protein 0.0398 1 1
Leishmania major calcium-translocating P-type ATPase 0.0017 0.0246 1
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0017 0.0246 0.0089
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.0246 1
Trypanosoma cruzi P-type H+-ATPase, putative 0.0011 0.0087 0.3545
Echinococcus multilocularis divalent metal transporter DMT1B 0.0398 1 1
Mycobacterium ulcerans divalent cation-transport integral membrane protein 0.0152 0.3701 0.3634
Mycobacterium leprae possible membrane transport protein 0.0152 0.3701 0.599
Loa Loa (eye worm) hypothetical protein 0.0008 0.0019 0.0019
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0026 0.0466 0.0313
Echinococcus multilocularis nervana 2 0.0026 0.0466 0.0313
Schistosoma mansoni ATPase 0.0017 0.0246 0.0089
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0008 0.0019 0.0019
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0017 0.0246 0.0089
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0012 0.0106 0.0106
Mycobacterium ulcerans divalent cation-transport integral membrane protein 0.0152 0.3701 0.3634
Echinococcus granulosus nervana 2 0.0026 0.0466 0.0313
Loa Loa (eye worm) E1-E2 ATPase 0.0011 0.0087 0.0087
Toxoplasma gondii P-type ATPase PMA1 0.0011 0.0087 0.0087
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0017 0.0246 1
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0014 0.0159 0.6163
Mycobacterium leprae DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP) 0.0246 0.6108 1
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0014 0.0159 0.0159
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0017 0.0246 0.0089
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0026 0.0466 0.0313
Trypanosoma cruzi calcium-transporting ATPase, putative 0.0008 0.0019 0.0762
Echinococcus multilocularis nervana 2 0.0026 0.0466 0.0313
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0017 0.0246 0.0089
Brugia malayi Na,K-ATPase alpha subunit 0.0017 0.0246 0.0246
Loa Loa (eye worm) hypothetical protein 0.0017 0.0246 0.0246
Trypanosoma cruzi P-type H+-ATPase, putative 0.0011 0.0087 0.3545
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0017 0.0246 1
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0017 0.0246 1
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0017 0.0246 0.0141
Schistosoma mansoni divalent metal transporter DMT1B 0.0398 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0026 0.0466 0.0313
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0017 0.0246 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.0246 1
Entamoeba histolytica plasma membrane calcium-transporting ATPase 1, putative 0.001 0.0055 0.2249
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.0246 1
Echinococcus granulosus nervana 2 0.0026 0.0466 0.0313
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0017 0.0246 0.0089
Loa Loa (eye worm) calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0008 0.0019 0.0019
Plasmodium falciparum transporter, putative 0.0398 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0026 0.0466 0.0313
Echinococcus granulosus nervana 2 0.0026 0.0466 0.0313
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0017 0.0246 0.0246
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0017 0.0246 0.0089
Leishmania major calcium-transporting ATPase, putative 0.0014 0.0159 0.4509
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0026 0.0466 0.0313
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0017 0.0246 1
Schistosoma mansoni transmemberane protein 0.0026 0.0466 0.0313
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0017 0.0246 1
Onchocerca volvulus 0.0026 0.0466 0.0226
Loa Loa (eye worm) hypothetical protein 0.0398 1 1
Leishmania major P-type ATPase, putative 0.0014 0.0159 0.4509
Mycobacterium tuberculosis Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP) 0.0246 0.6108 1
Trichomonas vaginalis cation-transporting ATPase, putative 0.0017 0.0246 1
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0017 0.0246 1
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0017 0.0246 0.0141
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0017 0.0246 1
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0012 0.0106 0.0106
Onchocerca volvulus 0.0026 0.0466 0.0226

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.034 uM Inhibition of K+ stimulated gastric ATPase activity ChEMBL. 7629814
IC50 (binding) = 0.034 uM Inhibition of K+ stimulated gastric ATPase activity ChEMBL. 7629814
Inhibition (functional) = 49 % Inhibition of pentagastrin stimulated gastric acid secretion in anesthetized rat at 10 microM/kg, on iv administration of the compound. ChEMBL. 7629814

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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