Detailed information for compound 522963

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.271 | Formula: C18H16BrN7
  • H donors: 3 H acceptors: 4 LogP: 3.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cccc(c1NCCc1c[nH]cn1)Nc1ncnc2c1cncc2
  • InChi: 1S/C18H16BrN7/c19-14-2-1-3-16(17(14)22-7-4-12-8-21-10-23-12)26-18-13-9-20-6-5-15(13)24-11-25-18/h1-3,5-6,8-11,22H,4,7H2,(H,21,23)(H,24,25,26)
  • InChiKey: FVIJIMMDRHCHRE-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Loa Loa (eye worm) TK/EGFR protein 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 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
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 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 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 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 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
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
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 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
Schistosoma japonicum hypothetical 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
Brugia malayi Furin-like cysteine rich region family protein 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 japonicum Receptor tyrosine-protein kinase erbB-4 precursor, putative 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
Plasmodium vivax ABC transporter G family member 2, putative 0.001 0 0.5
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0154 0.8473 0.8473
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0154 0.8473 1
Echinococcus granulosus epidermal growth factor receptor 0.018 1 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0097 0.5114 0.5114
Echinococcus granulosus insulin receptor 0.0058 0.2815 0.2815
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.001 0 0.5
Echinococcus multilocularis insulin receptor 0.0058 0.2815 0.2815
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0154 0.8473 1
Schistosoma mansoni tyrosine kinase 0.0058 0.2815 0.2815
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0154 0.8473 0.8473
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0058 0.2815 0.2815
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.018 1 1
Toxoplasma gondii fructose-bisphospatase I 0.0057 0.28 0.3305
Toxoplasma gondii fructose-bisphospatase II 0.0154 0.8473 1
Schistosoma mansoni tyrosine kinase 0.0096 0.5055 0.5055
Plasmodium falciparum ABC transporter G family member 2 0.001 0 0.5
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.001 0 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.5114 0.5114
Schistosoma mansoni tyrosine kinase 0.0096 0.5055 0.5055
Schistosoma mansoni tyrosine kinase 0.018 1 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.001 0 0.5
Echinococcus multilocularis 0.0056 0.2709 0.2709
Schistosoma mansoni tyrosine kinase 0.0097 0.5114 0.5114
Entamoeba histolytica ABC transporter, putative 0.001 0 0.5
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0154 0.8473 0.7875
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0057 0.28 0.3305
Schistosoma mansoni tyrosine kinase 0.0097 0.5114 0.5114
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0154 0.8473 1
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.5114 0.5114
Leishmania major 0.0154 0.8473 1
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0057 0.28 0.3305
Schistosoma mansoni tyrosine kinase 0.0096 0.5055 0.5055
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0058 0.2815 0.2815
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0154 0.8473 0.8473
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0057 0.28 0.3305
Schistosoma mansoni tyrosine kinase 0.0058 0.2815 0.2815
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0057 0.28 0.3305
Brugia malayi fructose-1,6-bisphosphatase 0.0154 0.8473 0.7875

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.04 Inhibition of EGFR (unknown origin) ChEMBL. 18271520
Log IC50 (binding) = 9.04 Inhibition of EGFR (unknown origin) ChEMBL. 18271520

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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