Detailed information for compound 509557

Basic information

Technical information
  • TDR Targets ID: 509557
  • Name: 4-N-(3-chloro-4-fluorophenyl)-5-[(E)-methoxyi minomethyl]pyrimidine-4,6-diamine
  • MW: 295.7 | Formula: C12H11ClFN5O
  • H donors: 2 H acceptors: 2 LogP: 2.5 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO/N=C/c1c(ncnc1N)Nc1ccc(c(c1)Cl)F
  • InChi: 1S/C12H11ClFN5O/c1-20-18-5-8-11(15)16-6-17-12(8)19-7-2-3-10(14)9(13)4-7/h2-6H,1H3,(H3,15,16,17,19)/b18-5+
  • InChiKey: LIQFDQDQUXXTBU-BLLMUTORSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N4-(3-chloro-4-fluoro-phenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
  • N4-(3-chloro-4-fluorophenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
  • [6-amino-5-[(E)-methyloximinomethyl]pyrimidin-4-yl]-(3-chloro-4-fluoro-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 expressed protein 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 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 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 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
Loa Loa (eye worm) TK/EGFR protein kinase 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
Schistosoma japonicum Epidermal growth factor receptor 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 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 Receptor tyrosine-protein kinase erbB-4 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 multilocularis 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
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 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 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 japonicum Epidermal growth factor receptor 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
Schistosoma mansoni tyrosine kinase 0.0194 0.3299 0.32
Onchocerca volvulus 0.0344 0.9339 0.5
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0344 0.9339 0.5
Echinococcus multilocularis insulin receptor 0.0115 0.0145 0.0145
Echinococcus granulosus subfamily M14A unassigned peptidase 0.0344 0.9339 0.9329
Echinococcus granulosus epidermal growth factor receptor 0.0194 0.3299 0.32
Schistosoma mansoni tyrosine kinase 0.0191 0.3217 0.3117
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0344 0.9339 0.9329
Loa Loa (eye worm) TK/EGFR protein kinase 0.036 1 1
Schistosoma mansoni tyrosine kinase 0.036 1 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0115 0.0145 0.0145
Schistosoma mansoni tyrosine kinase 0.0191 0.3217 0.3117
Onchocerca volvulus 0.0344 0.9339 0.5
Schistosoma mansoni tyrosine kinase 0.0191 0.3217 0.3117
Echinococcus multilocularis epidermal growth factor receptor 0.036 1 1
Echinococcus granulosus epidermal growth factor receptor 0.036 1 1
Onchocerca volvulus 0.0344 0.9339 0.5
Onchocerca volvulus 0.0344 0.9339 0.5
Loa Loa (eye worm) hypothetical protein 0.0285 0.6966 0.6922
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0194 0.3299 0.32
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0344 0.9339 0.9339
Echinococcus multilocularis epidermal growth factor receptor 0.0194 0.3299 0.3299
Schistosoma mansoni tyrosine kinase 0.0194 0.3299 0.32

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.07 uM Inhibition of EGFR (unknown origin) ChEMBL. 18508264
IC50 (binding) = 0.07 uM Inhibition of EGFR (unknown origin) ChEMBL. 18508264
IC50 (binding) = 0.204 uM Inhibition of ErbB2 (unknown origin) ChEMBL. 18508264
IC50 (binding) = 0.204 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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