Detailed information for compound 217106

Basic information

Technical information
  • TDR Targets ID: 217106
  • Name: [4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phe nyl]-1,3-thiazol-2-yl]methanol
  • MW: 422.5 | Formula: C22H22N4O3S
  • H donors: 2 H acceptors: 4 LogP: 3.93 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc2c(ncnc2cc1OCC)Nc1cccc(c1)c1csc(n1)CO
  • InChi: 1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)
  • InChiKey: ZJESXGUODSBHSK-UHFFFAOYSA-N  

Network

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Synonyms

  • {4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol
  • [4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]thiazol-2-yl]methanol
  • [4-[3-[(6,7-diethoxy-4-quinazolinyl)amino]phenyl]-2-thiazolyl]methanol
  • PFE

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Fructose-1,6-bisphosphatase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 Get druggable targets OG5_127400 All targets in OG5_127400
Schistosoma japonicum ko:K03841 fructose-1,6-bisphosphatase I, putative Get druggable targets OG5_127400 All targets in OG5_127400
Neospora caninum Fructose-1 6-biphosphatase, related Get druggable targets OG5_127400 All targets in OG5_127400
Leishmania mexicana fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_127400 All targets in OG5_127400
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Loa Loa (eye worm) fructose-1,6-bisphosphatase Get druggable targets OG5_127400 All targets in OG5_127400
Trypanosoma congolense fructose-1,6-bisphosphate, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Trypanosoma brucei gambiense fructose-1,6-bisphosphate, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Candida albicans similar to S. cerevisiae FBP1 (YLR377C) Fructose-1,6-bisphosphatase Get druggable targets OG5_127400 All targets in OG5_127400
Echinococcus granulosus fructose 16 bisphosphatase 1 Get druggable targets OG5_127400 All targets in OG5_127400
Leishmania major Get druggable targets OG5_127400 All targets in OG5_127400
Toxoplasma gondii fructose-bisphospatase II Get druggable targets OG5_127400 All targets in OG5_127400
Schistosoma mansoni fructose-16-bisphosphatase-related Get druggable targets OG5_127400 All targets in OG5_127400
Leishmania braziliensis fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Trypanosoma brucei fructose-1,6-bisphosphatase Get druggable targets OG5_127400 All targets in OG5_127400
Leishmania infantum fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Leishmania donovani fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Neospora caninum fructose-1,6-bisphosphatase, putative Fructose-1,6-bisphosphatase   363 aa 298 aa 32.5 %
Onchocerca volvulus CES-1 homolog Fructose-1,6-bisphosphatase   363 aa 319 aa 60.5 %
Toxoplasma gondii fructose-bisphospatase I Fructose-1,6-bisphosphatase   363 aa 326 aa 31.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica phenylalanyl-tRNA synthetase alpha subunit, putative 0.0202 0.1586 0.5
Treponema pallidum phenylalanyl-tRNA synthetase subunit alpha 0.0202 0.1586 0.5
Echinococcus granulosus phenylalanyl tRNA synthetase alpha chain B 0.0202 0.1586 1
Mycobacterium leprae Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.0111 0.0297 0.5
Loa Loa (eye worm) phenylalanyl-tRNA synthetase 0.0194 0.1465 0.3491
Toxoplasma gondii phenylalanyl-tRNA synthetase alpha chain A, putative 0.0202 0.1586 1
Leishmania major phenylalanyl-tRNA synthetase alpha chain, putative 0.0202 0.1586 1
Brugia malayi phenylalanyl-tRNA synthetase, mitochondrial precursor, putative 0.0194 0.1465 0.3491
Trypanosoma brucei phenylalanyl-tRNA synthetase alpha chain, putative 0.0202 0.1586 1
Plasmodium falciparum phenylalanine--tRNA ligase alpha subunit 0.0202 0.1586 1
Mycobacterium tuberculosis Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.0794 1 0.5
Echinococcus multilocularis phenylalanyl tRNA synthetase alpha chain B 0.0202 0.1586 1
Schistosoma mansoni phenylalanyl-tRNA synthetase mitochondrial 0.0194 0.1465 0.9236
Mycobacterium ulcerans phenylalanyl-tRNA synthetase subunit alpha 0.0794 1 0.5
Toxoplasma gondii Ferredoxin-fold anticodon binding domain-containing protein 0.0194 0.1465 0.3491
Echinococcus multilocularis phenylalanyl tRNA synthetase 0.0194 0.1465 0.3491
Trypanosoma cruzi phenylalanyl-tRNA synthetase alpha chain, putative 0.0202 0.1586 1
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0189 0.14 0.8826
Brugia malayi phenylalanyl (f) trna synthetase protein 1 0.0202 0.1586 1
Giardia lamblia Phenylalanyl-tRNA synthetase alpha chain 0.0202 0.1586 0.5
Echinococcus granulosus phenylalanyl tRNA synthetase 0.0194 0.1465 0.3491
Plasmodium falciparum phenylalanine--tRNA ligase 0.0194 0.1465 0.8844
Trichomonas vaginalis phenylalanyl-tRNA synthetase alpha chain, putative 0.0202 0.1586 1
Wolbachia endosymbiont of Brugia malayi phenylalanyl-tRNA synthetase subunit alpha 0.0794 1 0.5
Plasmodium vivax phenylalanine--tRNA ligase, putative 0.0194 0.1465 0.9236
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0202 0.1586 1
Plasmodium vivax phenylalanine--tRNA ligase alpha subunit, putative 0.0202 0.1586 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.1586 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.34 uM Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosphatase in rat double mutant (Gln50Lys Gln55His) enzyme using malachite green assay ChEMBL. 12190310
IC50 (binding) = 0.34 uM Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosphatase in rat double mutant (Gln50Lys Gln55His) enzyme using malachite green assay ChEMBL. 12190310
IC50 (binding) = 0.83 uM Inhibition of human recombinant wild type fructose-1,6-bisphosphatase (F16BP) ChEMBL. 12190310
IC50 (binding) = 2.9 uM Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosphatase in rat single mutant (Gln55His) enzyme using malachite green assay ChEMBL. 12190310
IC50 (binding) = 2.9 uM Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosphatase in rat single mutant (Gln55His) enzyme using malachite green assay ChEMBL. 12190310
IC50 (binding) > 10 uM Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosphatase in rat single mutant (Gln50Lys) enzyme using malachite green assay ChEMBL. 12190310
IC50 (binding) > 10 uM Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosphatase in rat wild type enzyme using malachite green assay ChEMBL. 12190310
IC50 (binding) > 10 uM Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosphatase in rat single mutant (Gln50Lys) enzyme using malachite green assay ChEMBL. 12190310
IC50 (binding) > 10 uM Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosphatase in rat wild type enzyme using malachite green assay ChEMBL. 12190310
Inhibition (binding) = 96 % In vitro inhibition against epidermal growth factor receptor (EGFR) tyrosine kinase. ChEMBL. 12190310
Inhibition (binding) = 96 % In vitro inhibition against epidermal growth factor receptor (EGFR) tyrosine kinase. ChEMBL. 12190310

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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