Detailed information for compound 336448

Basic information

Technical information
  • TDR Targets ID: 336448
  • Name: N-[4-(3-bromoanilino)-7-(4-methylpiperazin-1- yl)quinazolin-6-yl]prop-2-enamide
  • MW: 467.362 | Formula: C22H23BrN6O
  • H donors: 2 H acceptors: 3 LogP: 3.81 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CC(=O)Nc1cc2c(ncnc2cc1N1CCN(CC1)C)Nc1cccc(c1)Br
  • InChi: 1S/C22H23BrN6O/c1-3-21(30)27-19-12-17-18(13-20(19)29-9-7-28(2)8-10-29)24-14-25-22(17)26-16-6-4-5-15(23)11-16/h3-6,11-14H,1,7-10H2,2H3,(H,27,30)(H,24,25,26)
  • InChiKey: DYEVORTZJPUZJF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[4-(3-bromoanilino)-7-(4-methyl-1-piperazinyl)-6-quinazolinyl]-2-propenamide
  • N-[4-[(3-bromophenyl)amino]-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]prop-2-enamide
  • N-[4-(3-bromoanilino)-7-(4-methylpiperazino)quinazolin-6-yl]acrylamide
  • N-[4-[(3-bromophenyl)amino]-7-(4-methyl-1-piperazinyl)-6-quinazolinyl]prop-2-enamide
  • N-[4-[(3-bromophenyl)amino]-7-(4-methylpiperazin-1-yl)quinazolin-6-yl]acrylamide

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
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-2 precursor, putative 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 mansoni tyrosine kinase 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 mansoni tyrosine kinase 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
Schistosoma japonicum ko:K05085 receptor tyrosine-protein kinase erbB-4, 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
Loa Loa (eye worm) TK/EGFR protein 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 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 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
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 japonicum IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing 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
Echinococcus multilocularis epidermal growth factor receptor 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
Schistosoma japonicum expressed protein 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 japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum hypothetical protein 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
Loa Loa (eye worm) TAR-binding protein 0.0067 0.3067 0.3067
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.3067 0.3067
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3067 0.3067
Entamoeba histolytica hypothetical protein 0.0038 0.1301 0.5
Brugia malayi Protein kinase domain containing protein 0.0058 0.2502 0.2502
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0067 0.3067 0.3067
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0097 0.4901 0.4901
Entamoeba histolytica hypothetical protein 0.0038 0.1301 0.5
Loa Loa (eye worm) RNA binding protein 0.0067 0.3067 0.3067
Echinococcus multilocularis 0.0056 0.2392 0.2392
Schistosoma mansoni tyrosine kinase 0.018 1 1
Schistosoma mansoni tyrosine kinase 0.0096 0.4839 0.4839
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.4901 0.4901
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.3067 0.3067
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.4901 0.4901
Echinococcus multilocularis epidermal growth factor receptor 0.018 1 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 1 1
Brugia malayi RNA binding protein 0.0067 0.3067 0.3067
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3067 0.3067
Brugia malayi TAR-binding protein 0.0067 0.3067 0.3067
Schistosoma mansoni tyrosine kinase 0.0058 0.2502 0.2502
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.6681 0.6681
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0 0.5
Entamoeba histolytica hypothetical protein 0.0038 0.1301 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0 0.5
Schistosoma mansoni tyrosine kinase 0.0097 0.4901 0.4901
Entamoeba histolytica hypothetical protein 0.0038 0.1301 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3067 0.3067
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.1301 0.1301
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0058 0.2502 0.2502
Schistosoma mansoni hypothetical protein 0.0038 0.1301 0.1301
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.1301 0.1301
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0058 0.2502 0.2502
Schistosoma mansoni tyrosine kinase 0.0096 0.4839 0.4839
Brugia malayi MH2 domain containing protein 0.0126 0.6681 0.6681
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3067 0.3067
Brugia malayi hypothetical protein 0.0038 0.1301 0.1301
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0 0.5
Echinococcus multilocularis insulin receptor 0.0058 0.2502 0.2502
Loa Loa (eye worm) TK/INSR protein kinase 0.0058 0.2502 0.2502
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.6681 0.6681
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0 0.5
Echinococcus granulosus epidermal growth factor receptor 0.018 1 1
Echinococcus granulosus tar DNA binding protein 0.0067 0.3067 0.3067
Echinococcus granulosus insulin receptor 0.0058 0.2502 0.2502
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.1301 0.1301
Schistosoma mansoni tyrosine kinase 0.0096 0.4839 0.4839
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3067 0.3067
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0 0.5
Schistosoma mansoni tyrosine kinase 0.0097 0.4901 0.4901
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0 0.5
Schistosoma mansoni tyrosine kinase 0.0058 0.2502 0.2502

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 250 nM Inhibition of EGF Receptor autophosphorylation in A431 cell lysate; Range = 50-250 nM ChEMBL. 16078851
IC50 (binding) = 250 nM Inhibition of EGF Receptor autophosphorylation in A431 cell lysate; Range = 50-250 nM ChEMBL. 16078851
IC50 (binding) > 500 nM Inhibition of EGF Receptor autophosphorylation in A431 cell lysate ChEMBL. 16078851
IC50 (binding) > 500 nM Inhibition of EGF Receptor autophosphorylation in A431 cell lysate ChEMBL. 16078851
IC50 (binding) = 13000 nM Inhibition of EGF Receptor autophosphorylation in A431 cell lysate ChEMBL. 16078851
IC50 (binding) = 13000 nM Inhibition of EGF Receptor autophosphorylation in A431 cell lysate ChEMBL. 16078851

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.