Detailed information for compound 371821

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.872 | Formula: C19H16ClFN4O2S
  • H donors: 2 H acceptors: 2 LogP: 4.71 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2Sc3ncnc(c3NCc2cc1OC)Nc1ccc(c(c1)Cl)F
  • InChi: 1S/C19H16ClFN4O2S/c1-26-14-5-10-8-22-17-18(25-11-3-4-13(21)12(20)6-11)23-9-24-19(17)28-16(10)7-15(14)27-2/h3-7,9,22H,8H2,1-2H3,(H,23,24,25)
  • InChiKey: NAMKSNOXLTXFEG-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
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 ko:K05085 receptor tyrosine-protein kinase erbB-4, 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 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
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
Echinococcus granulosus 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 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
Schistosoma japonicum IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,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
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
Loa Loa (eye worm) TK/EGFR protein 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 IPR000494,EGF receptor, L domain,domain-containing 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 Receptor tyrosine-protein kinase erbB-4 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
Echinococcus multilocularis epidermal growth factor receptor 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
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0081 0.2901 0.5
Schistosoma mansoni tyrosine kinase 0.0058 0.1252 0.1252
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0081 0.2901 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0081 0.2901 0.2368
Loa Loa (eye worm) FAD binding domain-containing protein 0.0081 0.2901 0.2368
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0058 0.1252 0.0595
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0081 0.2901 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0058 0.1252 0.0595
Giardia lamblia Nitric oxide synthase, inducible 0.0071 0.2246 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.4051 0.3604
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0081 0.2901 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0081 0.2901 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0081 0.2901 1
Leishmania major p450 reductase, putative 0.0081 0.2901 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.2901 0.2368
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0081 0.2901 0.2368
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0081 0.2901 0.5
Schistosoma mansoni tyrosine kinase 0.0097 0.4051 0.4051
Chlamydia trachomatis sulfite reductase 0.005 0.0698 0.5
Trypanosoma cruzi p450 reductase, putative 0.0081 0.2901 0.5
Echinococcus multilocularis 0.0056 0.1123 0.0456
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0081 0.2901 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0081 0.2901 0.2368
Schistosoma mansoni tyrosine kinase 0.0097 0.4051 0.4051
Schistosoma mansoni tyrosine kinase 0.0096 0.3978 0.3978
Toxoplasma gondii flavodoxin domain-containing protein 0.004 0 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0058 0.1252 0.0595
Giardia lamblia Hypothetical protein 0.0071 0.2246 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0097 0.4051 0.3604
Echinococcus granulosus insulin receptor 0.0058 0.1252 0.0595
Toxoplasma gondii flavodoxin domain-containing protein 0.004 0 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.005 0.0698 0.0698
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0081 0.2901 0.5
Brugia malayi Protein kinase domain containing protein 0.0058 0.1252 0.0595
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.4051 0.3604
Echinococcus multilocularis insulin receptor 0.0058 0.1252 0.0595
Schistosoma mansoni tyrosine kinase 0.0096 0.3978 0.3978
Schistosoma mansoni tyrosine kinase 0.018 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.018 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0081 0.2901 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0081 0.2901 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0081 0.2901 1
Brugia malayi flavodoxin family protein 0.0081 0.2901 0.2368
Schistosoma mansoni cytochrome P450 reductase 0.0081 0.2901 0.2901
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0081 0.2901 0.2368
Schistosoma mansoni NADPH flavin oxidoreductase 0.0041 0.0044 0.0044
Schistosoma mansoni tyrosine kinase 0.0096 0.3978 0.3978
Brugia malayi FAD binding domain containing protein 0.0081 0.2901 0.2368
Schistosoma mansoni tyrosine kinase 0.0058 0.1252 0.1252
Echinococcus granulosus epidermal growth factor receptor 0.018 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 8.2 uM Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay ChEMBL. 16887347
IC50 (functional) = 8.2 uM Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay ChEMBL. 16887347

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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