Detailed information for compound 944530

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 553.988 | Formula: C28H26ClF2N5O3
  • H donors: 2 H acceptors: 3 LogP: 5.36 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2ncnc(c2cc1NC(=O)/C(=C\CN(C)C)/F)Nc1ccc(c(c1)Cl)OCc1cccc(c1)F
  • InChi: 1S/C28H26ClF2N5O3/c1-36(2)10-9-22(31)28(37)35-24-13-20-23(14-26(24)38-3)32-16-33-27(20)34-19-7-8-25(21(29)12-19)39-15-17-5-4-6-18(30)11-17/h4-9,11-14,16H,10,15H2,1-3H3,(H,35,37)(H,32,33,34)/b22-9+
  • InChiKey: YGVOTPAIXFJINL-LSFURLLWSA-N  


Substructure search Similarity search

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
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 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 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 Tyrosine-protein kinase transforming protein erbB, 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 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 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 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 Epidermal growth factor receptor precursor, putative 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 Epidermal growth factor receptor 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
Schistosoma japonicum Epidermal growth factor receptor precursor, putative 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 hypothetical protein 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
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 hypothetical protein 0.0241 0.0849 0.5
Schistosoma mansoni tyrosine kinase 0.0235 0.0827 0.0827
Trypanosoma cruzi arginine N-methyltransferase, type III 0.0241 0.0849 0.5
Echinococcus granulosus methyltransferase protein 5 0.0241 0.0849 0.0849
Schistosoma mansoni tyrosine kinase 0.0099 0.0316 0.0316
Schistosoma mansoni hypothetical protein 0.0241 0.0849 0.0849
Loa Loa (eye worm) TK/EGFR protein kinase 0.0319 0.1144 0.1144
Brugia malayi Furin-like cysteine rich region family protein 0.0319 0.1144 0.1144
Schistosoma mansoni protein arginine n-methyltransferase 0.268 1 1
Loa Loa (eye worm) Carm1-pending protein 0.268 1 1
Onchocerca volvulus 0.2439 0.9096 1
Echinococcus granulosus histone arginine methyltransferase CARMER 0.268 1 1
Schistosoma mansoni tyrosine kinase 0.0236 0.0831 0.0831
Brugia malayi Protein arginine N-methyltransferase 0.0241 0.0849 0.0849
Echinococcus multilocularis protein arginine N methyltransferase 7 0.0241 0.0849 0.0849
Trypanosoma cruzi protein arginine n-methyltransferase 7 0.0241 0.0849 0.5
Echinococcus multilocularis 0.0195 0.0677 0.0677
Loa Loa (eye worm) protein arginine N-methyltransferase 0.0241 0.0849 0.0849
Schistosoma mansoni tyrosine kinase 0.0235 0.0827 0.0827
Loa Loa (eye worm) hypothetical protein 0.0241 0.0849 0.0849
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0241 0.0849 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0236 0.0831 0.0831
Toxoplasma gondii histone arginine methyltransferase PRMT4/CARM1 0.268 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0319 0.1144 0.1144
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0099 0.0316 0.0316
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0241 0.0849 0.5
Echinococcus multilocularis insulin receptor 0.0099 0.0316 0.0316
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0241 0.0849 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0236 0.0831 0.0831
Echinococcus multilocularis histone arginine methyltransferase CARMER 0.268 1 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0236 0.0831 0.0831
Echinococcus granulosus insulin receptor 0.0099 0.0316 0.0316
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0241 0.0849 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0319 0.1144 0.1144
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0241 0.0849 0.5
Schistosoma mansoni tyrosine kinase 0.0235 0.0827 0.0827
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0241 0.0849 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0099 0.0316 0.0316
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0241 0.0849 0.5
Schistosoma mansoni tyrosine kinase 0.0236 0.0831 0.0831
Trypanosoma brucei protein arginine n-methyltransferase 7 0.0241 0.0849 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0099 0.0316 0.0316
Leishmania major arginine N-methyltransferase, type III, putative;with=GeneDB:Tb927.7.5490 0.0241 0.0849 0.5
Entamoeba histolytica arginine N-methyltransferase 1, putative 0.0241 0.0849 0.5
Echinococcus granulosus protein arginine N methyltransferase 7 0.0241 0.0849 0.0849
Brugia malayi hypothetical protein 0.0241 0.0849 0.0849
Schistosoma mansoni tyrosine kinase 0.0099 0.0316 0.0316
Leishmania major arginine N-methyltransferase, type I 0.0241 0.0849 0.5
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.0241 0.0849 0.5
Brugia malayi Protein kinase domain containing protein 0.0099 0.0316 0.0316
Trypanosoma brucei Protein arginine N-methyltransferase 1 catalytic subunit 0.0241 0.0849 0.5
Schistosoma mansoni tyrosine kinase 0.0319 0.1144 0.1144

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.3 nM Inhibition of wild type EGFR (unknown origin) incubated for 5 mins by HTRF assay ChEMBL. 25409491
IC50 (functional) = 2 uM Antiproliferative activity against human NCI-H1975 cells after 48 hrs by Celltiter-Glo assay ChEMBL. 25409491

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25409491

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.