Detailed information for compound 940650

Basic information

Technical information
  • TDR Targets ID: 940650
  • Name: N-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-di methoxyquinazolin-4-amine hydrochloride
  • MW: 403.759 | Formula: C17H14ClF4N3O2
  • H donors: 1 H acceptors: 2 LogP: 5.14 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2ncnc(c2cc1OC)Nc1cc(F)cc(c1)C(F)(F)F.Cl
  • InChi: 1S/C17H13F4N3O2.ClH/c1-25-14-6-12-13(7-15(14)26-2)22-8-23-16(12)24-11-4-9(17(19,20)21)3-10(18)5-11;/h3-8H,1-2H3,(H,22,23,24);1H
  • InChiKey: AEWJTGHUFCBOAK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dimethoxy-quinazolin-4-amine hydrochloride
  • N-[3-fluoro-5-(trifluoromethyl)phenyl]-6,7-dimethoxy-4-quinazolinamine hydrochloride
  • (6,7-dimethoxyquinazolin-4-yl)-[3-fluoro-5-(trifluoromethyl)phenyl]amine hydrochloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens epidermal growth factor receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Furin-like cysteine rich region family protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum expressed protein Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-2 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-4 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum ko:K05085 receptor tyrosine-protein kinase erbB-4, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Tyrosine-protein kinase transforming protein erbB, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) TK/EGFR protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus melanoma receptor tyrosine protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.0294 0.0741 0.5
Brugia malayi hypothetical protein 0.0294 0.0741 0.0736
Echinococcus granulosus protein arginine N methyltransferase 7 0.0294 0.0741 0.0736
Schistosoma mansoni tyrosine kinase 0.0096 0.0124 0.0119
Trypanosoma brucei Protein arginine N-methyltransferase 1 catalytic subunit 0.0294 0.0741 0.5
Schistosoma mansoni tyrosine kinase 0.0097 0.0127 0.0122
Trypanosoma cruzi protein arginine n-methyltransferase 7 0.0294 0.0741 0.5
Schistosoma mansoni tyrosine kinase 0.018 0.0387 0.0381
Entamoeba histolytica arginine N-methyltransferase 1, putative 0.0294 0.0741 0.5
Brugia malayi Furin-like cysteine rich region family protein 0.018 0.0387 0.0381
Loa Loa (eye worm) hypothetical protein 0.0294 0.0741 0.0736
Leishmania major arginine N-methyltransferase, type III, putative;with=GeneDB:Tb927.7.5490 0.0294 0.0741 0.5
Leishmania major arginine N-methyltransferase, type I 0.0294 0.0741 0.5
Loa Loa (eye worm) protein arginine N-methyltransferase 0.0294 0.0741 0.0736
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0294 0.0741 0.5
Echinococcus granulosus epidermal growth factor receptor 0.018 0.0387 0.0381
Schistosoma mansoni tyrosine kinase 0.0096 0.0124 0.0119
Brugia malayi Protein arginine N-methyltransferase 0.0294 0.0741 0.0736
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0294 0.0741 0.5
Entamoeba histolytica hypothetical protein 0.0294 0.0741 0.5
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0294 0.0741 0.5
Schistosoma mansoni hypothetical protein 0.0294 0.0741 0.0736
Onchocerca volvulus 0.2979 0.9085 0.5
Echinococcus granulosus histone arginine methyltransferase CARMER 0.3273 1 1
Echinococcus multilocularis protein arginine N methyltransferase 7 0.0294 0.0741 0.0741
Schistosoma mansoni protein arginine n-methyltransferase 0.3273 1 1
Echinococcus multilocularis insulin receptor 0.0058 0.0006 0.0006
Schistosoma mansoni tyrosine kinase 0.0096 0.0124 0.0119
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0294 0.0741 0.5
Trypanosoma brucei protein arginine n-methyltransferase 7 0.0294 0.0741 0.5
Trypanosoma cruzi arginine N-methyltransferase, type III 0.0294 0.0741 0.5
Toxoplasma gondii histone arginine methyltransferase PRMT4/CARM1 0.3273 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.0127 0.0127
Echinococcus multilocularis epidermal growth factor receptor 0.018 0.0387 0.0387
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0294 0.0741 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 0.0387 0.0381
Echinococcus multilocularis histone arginine methyltransferase CARMER 0.3273 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.0127 0.0122
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0097 0.0127 0.0122
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0294 0.0741 0.5
Echinococcus granulosus methyltransferase protein 5 0.0294 0.0741 0.0736
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0294 0.0741 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0058 0.0006 0.0006
Schistosoma mansoni tyrosine kinase 0.0097 0.0127 0.0122
Loa Loa (eye worm) Carm1-pending protein 0.3273 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 19.1 nM Inhibition of human EGFR tyrosine kinase phosphorylation expressed in mouse BaF3 cells ChEMBL. 16279804
IC50 (binding) = 20 nM Displacement of [125I]-4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyrosine kinase in human A431 cell membranes ChEMBL. 16279804
IC50 (functional) = 1634 nM Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]thymidine incorporation ChEMBL. 16279804
IC50 (functional) = 4717 nM Inhibition of DNA synthesis in EGF-independent human MCF7 cells assessed as 3H]thymidine incorporation ChEMBL. 16279804
Ratio IC50 (functional) = 2.9 Ratio of IC50 for human MCF7 cells to IC50 for human MCF10A cells ChEMBL. 16279804

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16279804

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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