Detailed information for compound 1503096

Basic information

Technical information
  • TDR Targets ID: 1503096
  • Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl ]-5-[5-(4-ethylpiperazin-1-yl)pent-1-ynyl]-6- methylpyrimidin-4-amine
  • MW: 522.057 | Formula: C29H33ClFN5O
  • H donors: 1 H acceptors: 2 LogP: 5.9 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN1CCN(CC1)CCCC#Cc1c(C)ncnc1Nc1ccc(c(c1)Cl)OCc1cccc(c1)F
  • InChi: 1S/C29H33ClFN5O/c1-3-35-14-16-36(17-15-35)13-6-4-5-10-26-22(2)32-21-33-29(26)34-25-11-12-28(27(30)19-25)37-20-23-8-7-9-24(31)18-23/h7-9,11-12,18-19,21H,3-4,6,13-17,20H2,1-2H3,(H,32,33,34)
  • InChiKey: NHXPKHTXOWBCBM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[5-(4-ethylpiperazin-1-yl)pent-1-ynyl]-6-methyl-pyrimidin-4-amine
  • N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[5-(4-ethyl-1-piperazinyl)pent-1-ynyl]-6-methyl-4-pyrimidinamine
  • [3-chloro-4-(3-fluorobenzyl)oxy-phenyl]-[5-[5-(4-ethylpiperazin-1-yl)pent-1-ynyl]-6-methyl-pyrimidin-4-yl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens erb-b2 receptor tyrosine kinase 2 Starlite/ChEMBL References
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 Tyrosine-protein kinase transforming protein erbB, 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 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
Echinococcus multilocularis Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum hypothetical 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
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-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 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 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 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 expressed protein 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 IPR000494,EGF receptor, L domain,domain-containing 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 multilocularis 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
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 0.0191 0.3217 0.3117
Echinococcus multilocularis epidermal growth factor receptor 0.036 1 1
Toxoplasma gondii MAC/Perforin domain-containing protein 0.0181 0.2781 0.5
Plasmodium falciparum perforin-like protein 2 0.0181 0.2781 0.5
Plasmodium vivax perforin-like protein 2 0.0181 0.2781 0.5
Plasmodium vivax perforin-like protein 3 0.0181 0.2781 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.036 1 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0194 0.3299 0.32
Plasmodium vivax perforin-like protein 1 0.0181 0.2781 0.5
Schistosoma mansoni tyrosine kinase 0.0194 0.3299 0.32
Plasmodium falciparum perforin-like protein 4 0.0181 0.2781 0.5
Plasmodium falciparum perforin-like protein 1 0.0181 0.2781 0.5
Plasmodium vivax perforin-like protein 5 0.0181 0.2781 0.5
Schistosoma mansoni tyrosine kinase 0.0191 0.3217 0.3117
Toxoplasma gondii perforin-like protein PLP1 0.0181 0.2781 0.5
Echinococcus granulosus macrophage expressed protein 0.0181 0.2781 0.2674
Schistosoma mansoni hypothetical protein 0.0181 0.2781 0.2674
Echinococcus multilocularis epidermal growth factor receptor 0.0194 0.3299 0.3299
Chlamydia trachomatis hypothetical protein 0.0181 0.2781 0.5
Plasmodium vivax perforin-like protein 4 0.0181 0.2781 0.5
Schistosoma mansoni tyrosine kinase 0.0191 0.3217 0.3117
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0115 0.0145 0.0145
Echinococcus multilocularis macrophage expressed protein 0.0181 0.2781 0.2781
Plasmodium falciparum perforin-like protein 5 0.0181 0.2781 0.5
Schistosoma mansoni tyrosine kinase 0.0194 0.3299 0.32
Echinococcus granulosus epidermal growth factor receptor 0.036 1 1
Plasmodium falciparum perforin-like protein 3 0.0181 0.2781 0.5
Schistosoma mansoni tyrosine kinase 0.036 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0194 0.3299 0.32
Echinococcus multilocularis insulin receptor 0.0115 0.0145 0.0145

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.009 uM Inhibition of EGFR by homogeneous time-resolved fluorescence assay ChEMBL. 21334203
IC50 (binding) = 0.036 uM Inhibition of HER2 by homogeneous time-resolved fluorescence assay ChEMBL. 21334203
IC50 (functional) = 1.44 uM Antiproliferative activity against human BT474 cells by methylene blue staining method ChEMBL. 21334203

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21334203

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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