Detailed information for compound 1818098

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.543 | Formula: C26H31N3O2
  • H donors: 0 H acceptors: 2 LogP: 5.02 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN([C@](CCc1ccccc1)(C#Cc1ncnc2c1cc(OC)c(c2)OC)C)CC
  • InChi: 1S/C26H31N3O2/c1-6-29(7-2)26(3,15-13-20-11-9-8-10-12-20)16-14-22-21-17-24(30-4)25(31-5)18-23(21)28-19-27-22/h8-12,17-19H,6-7,13,15H2,1-5H3/t26-/m1/s1
  • InChiKey: SDPZPDJPVLTMKD-AREMUKBSSA-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
Echinococcus granulosus 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
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis 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
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 hypothetical 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
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 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 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 japonicum IPR000494,EGF receptor, L domain,domain-containing 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 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
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
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-2 precursor, putative 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
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
Schistosoma mansoni protein-s-isoprenylcysteine o-methyltransferase 0.3294 1 1
Schistosoma mansoni tyrosine kinase 0.0097 0.0003 0.0003
Mycobacterium tuberculosis Conserved hypothetical membrane protein 0.1438 0.4197 1
Plasmodium falciparum protein-S-isoprenylcysteine O-methyltransferase, putative 0.3294 1 1
Treponema pallidum ATP-dependent RNA helicase 0.0121 0.008 0.5
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.3294 1 1
Echinococcus granulosus epidermal growth factor receptor 0.018 0.0264 0.0261
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 0.0264 0.0186
Echinococcus multilocularis 0.3294 1 1
Schistosoma mansoni tyrosine kinase 0.018 0.0264 0.0264
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.3294 1 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0121 0.008 0.008
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0121 0.008 0.0076
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.3294 1 1
Mycobacterium ulcerans hypothetical protein 0.1438 0.4197 0.5
Plasmodium vivax protein-S-isoprenylcysteine O-methyltransferase, putative 0.3294 1 1
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0121 0.008 0.0076
Giardia lamblia Isoprenylcysteine carboxyl methyltransferase 0.3294 1 1
Echinococcus granulosus protein S isoprenylcysteine O methyltransferase 0.3294 1 1
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.3294 1 1
Leishmania major prenyl protein specific carboxyl methyltransferase, putative 0.3294 1 1
Toxoplasma gondii isoprenylcysteine carboxyl methyltransferase (icmt) family protein 0.3294 1 1
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.3294 1 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0121 0.008 0.008
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0121 0.008 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0121 0.008 0.0076
Loa Loa (eye worm) protein-S isoprenylcysteine O-methyltransferase 0.3294 1 1
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.3294 1 1
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.3294 1 1
Brugia malayi Furin-like cysteine rich region family protein 0.018 0.0264 0.0186
Schistosoma mansoni tyrosine kinase 0.0097 0.0003 0.0003
Echinococcus multilocularis epidermal growth factor receptor 0.018 0.0264 0.0261
Trypanosoma brucei prenyl protein specific carboxyl methyltransferase 0.3294 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0121 0.008 0.0076

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1200 nM Inhibition of partially purified EGFR tyrosine kinase from human A431 cells ChEMBL. 17869510

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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