Detailed information for compound 509345

Basic information

Technical information
  • TDR Targets ID: 509345
  • Name: 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phen yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6- diamine
  • MW: 401.822 | Formula: C19H17ClFN5O2
  • H donors: 2 H acceptors: 2 LogP: 3.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO/N=C/c1c(ncnc1N)Nc1ccc(c(c1)Cl)OCc1cccc(c1)F
  • InChi: 1S/C19H17ClFN5O2/c1-27-25-9-15-18(22)23-11-24-19(15)26-14-5-6-17(16(20)8-14)28-10-12-3-2-4-13(21)7-12/h2-9,11H,10H2,1H3,(H3,22,23,24,26)/b25-9+
  • InChiKey: GGPWWEAGMSDXFA-YCPBAFNGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
  • [6-amino-5-[(E)-methyloximinomethyl]pyrimidin-4-yl]-[3-chloro-4-(3-fluorobenzyl)oxy-phenyl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens epidermal growth factor receptor Starlite/ChEMBL References
Homo sapiens erb-b2 receptor tyrosine kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR000494,EGF receptor, L domain,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 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
Loa Loa (eye worm) TK/EGFR protein 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 mansoni tyrosine 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 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 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
Echinococcus multilocularis 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
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
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 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
Echinococcus multilocularis epidermal growth factor receptor 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
Echinococcus multilocularis 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
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 brucei mitogen activated protein kinase 4, putative 0.0049 0.1076 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0049 0.1076 1
Schistosoma mansoni tyrosine kinase 0.0191 0.5156 0.4571
Echinococcus granulosus insulin receptor 0.0115 0.2962 0.2113
Schistosoma mansoni tyrosine kinase 0.0115 0.2962 0.2113
Echinococcus granulosus epidermal growth factor receptor 0.036 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.036 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.1076 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0012 0 0.5
Echinococcus multilocularis insulin receptor 0.0115 0.2962 0.2113
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0049 0.1076 1
Schistosoma mansoni tyrosine kinase 0.036 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.1076 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0194 0.5214 0.4637
Loa Loa (eye worm) TK/EGFR protein kinase 0.036 1 1
Schistosoma mansoni tyrosine kinase 0.0191 0.5156 0.4571
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0049 0.1076 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0115 0.2962 0.2113
Echinococcus multilocularis 0.0111 0.2859 0.1997
Schistosoma mansoni tyrosine kinase 0.0191 0.5156 0.4571
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0049 0.1076 0.5
Brugia malayi Protein kinase domain containing protein 0.0115 0.2962 0.2962
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.1076 0.5
Brugia malayi MAP kinase sur-1 0.0049 0.1076 0.1076
Schistosoma mansoni tyrosine kinase 0.0194 0.5214 0.4637
Trypanosoma brucei protein kinase, putative 0.0049 0.1076 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0049 0.1076 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0115 0.2962 0.2113
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0049 0.1076 0.1076
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0049 0.1076 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0194 0.5214 0.4637
Loa Loa (eye worm) TK/INSR protein kinase 0.0115 0.2962 0.2962
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0049 0.1076 1
Giardia lamblia Kinase, CMGC MAPK 0.0049 0.1076 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.1076 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0194 0.5214 0.4637
Schistosoma mansoni tyrosine kinase 0.0115 0.2962 0.2113
Schistosoma mansoni tyrosine kinase 0.0194 0.5214 0.4637

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.012 uM Inhibition of EGFR (unknown origin) ChEMBL. 18508264
IC50 (binding) = 0.012 uM Inhibition of EGFR (unknown origin) ChEMBL. 18508264
IC50 (binding) = 0.018 uM Inhibition of ErbB2 (unknown origin) ChEMBL. 18508264
IC50 (binding) = 0.018 uM Inhibition of ErbB2 (unknown origin) ChEMBL. 18508264

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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