Detailed information for compound 977004

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 470.924 | Formula: C24H24ClFN4O3
  • H donors: 2 H acceptors: 2 LogP: 3.53 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2nccc(c2cc1NC(=O)/C=C/CN1CCOCC1)Nc1ccc(c(c1)Cl)F
  • InChi: 1S/C24H24ClFN4O3/c1-32-23-15-21-17(20(6-7-27-21)28-16-4-5-19(26)18(25)13-16)14-22(23)29-24(31)3-2-8-30-9-11-33-12-10-30/h2-7,13-15H,8-12H2,1H3,(H,27,28)(H,29,31)/b3-2+
  • InChiKey: NRDFOMRXSXXTEM-NSCUHMNNSA-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 japonicum Epidermal growth factor receptor precursor, putative 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 hypothetical protein 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
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 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
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
Echinococcus granulosus melanoma receptor tyrosine 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
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
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum expressed 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
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 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 ko:K05085 receptor tyrosine-protein kinase erbB-4, 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 IPR000494,EGF receptor, L domain,domain-containing 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
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 hypothetical protein, conserved 0.0083 0.0449 0.5
Echinococcus multilocularis insulin receptor 0.0058 0.0195 0.0139
Schistosoma mansoni tyrosine kinase 0.0058 0.0195 0.0099
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0353 0.3114 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0083 0.0449 0.0356
Echinococcus granulosus epidermal growth factor receptor 0.018 0.1404 0.1355
Plasmodium falciparum peptidase, putative 0.0083 0.0449 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0083 0.0449 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0083 0.0449 0.5
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0083 0.0449 0.0356
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0447 0.4033 0.3999
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.1051 1 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.0449 0.0449
Giardia lamblia Alanyl dipeptidyl peptidase 0.0083 0.0449 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0083 0.0449 0.0356
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0083 0.0449 0.5
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0083 0.0449 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0058 0.0195 0.0139
Schistosoma mansoni tyrosine kinase 0.0097 0.0582 0.049
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0353 0.3114 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0058 0.0195 0.0139
Mycobacterium tuberculosis Probable peptidase 0.0083 0.0449 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0083 0.0449 0.0356
Loa Loa (eye worm) prolyl oligopeptidase 0.0083 0.0449 0.0449
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0353 0.3114 0.3075
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0083 0.0449 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0353 0.3114 1
Brugia malayi prolyl oligopeptidase family protein 0.0083 0.0449 0.0394
Echinococcus granulosus acylamino acid releasing enzyme 0.0083 0.0449 0.0394
Brugia malayi prolyl oligopeptidase family protein 0.0353 0.3114 0.3075
Loa Loa (eye worm) hypothetical protein 0.027 0.2292 0.2292
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.1051 1 1
Brugia malayi Furin-like cysteine rich region family protein 0.018 0.1404 0.1355
Echinococcus multilocularis epidermal growth factor receptor 0.018 0.1404 0.1355
Brugia malayi prolyl oligopeptidase family protein 0.0083 0.0449 0.0394
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0353 0.3114 0.3047
Loa Loa (eye worm) TK/INSR protein kinase 0.0058 0.0195 0.0195
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0447 0.4033 0.3999
Loa Loa (eye worm) hypothetical protein 0.0083 0.0449 0.0449
Echinococcus granulosus insulin receptor 0.0058 0.0195 0.0139
Schistosoma mansoni tyrosine kinase 0.0096 0.0572 0.048
Echinococcus multilocularis 0.0056 0.0177 0.0121
Schistosoma mansoni tyrosine kinase 0.018 0.1404 0.132
Brugia malayi hypothetical protein 0.027 0.2292 0.2248
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 0.1404 0.1404
Echinococcus granulosus prolyl endopeptidase 0.0083 0.0449 0.0394
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0353 0.3114 1
Schistosoma mansoni tyrosine kinase 0.0096 0.0572 0.048
Brugia malayi prolyl oligopeptidase family protein 0.0083 0.0449 0.0394
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0353 0.3114 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0097 0.0582 0.0528
Entamoeba histolytica prolyl oligopeptidase family protein 0.0083 0.0449 0.5
Brugia malayi Protein kinase domain containing protein 0.0058 0.0195 0.0139
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0447 0.4033 0.3975
Schistosoma mansoni tyrosine kinase 0.0097 0.0582 0.049
Echinococcus multilocularis acylamino acid releasing enzyme 0.0083 0.0449 0.0394
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0083 0.0449 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0083 0.0449 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.0083 0.0449 0.5
Schistosoma mansoni tyrosine kinase 0.0096 0.0572 0.048
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.1051 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0083 0.0449 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.0449 0.0449
Echinococcus granulosus Dipeptidyl peptidase 9 0.0353 0.3114 0.3075
Loa Loa (eye worm) prolyl oligopeptidase 0.1051 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0044 0.0057 0.0057
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.0582 0.0528
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0449 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.1051 1 1
Schistosoma mansoni tyrosine kinase 0.0058 0.0195 0.0099
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.0582 0.0528
Entamoeba histolytica prolyl oligopeptidase family protein 0.0083 0.0449 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0083 0.0449 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0353 0.3114 1
Echinococcus multilocularis prolyl endopeptidase 0.0083 0.0449 0.0394

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13570 nM Inhibition of human recombinant EGFR ChEMBL. 19170633

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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