Detailed information for compound 323882

Basic information

Technical information
  • TDR Targets ID: 323882
  • Name: methyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2 -yl)amino]methylidene]amino]ethyl]benzoate
  • MW: 327.381 | Formula: C17H21N5O2
  • H donors: 2 H acceptors: 3 LogP: 1.86 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)CC/N=C(/Nc1nc(C)cc(n1)C)\N
  • InChi: 1S/C17H21N5O2/c1-11-10-12(2)21-17(20-11)22-16(18)19-9-8-13-4-6-14(7-5-13)15(23)24-3/h4-7,10H,8-9H2,1-3H3,(H3,18,19,20,21,22)
  • InChiKey: QJGDMKPAWIAHST-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylene]amino]ethyl]benzoate
  • 4-[2-[[amino-[(4,6-dimethyl-2-pyrimidinyl)amino]methylene]amino]ethyl]benzoic acid methyl ester
  • methyl 4-[2-[[azanyl-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]amino]ethyl]benzoate
  • 4-[2-[[amino-[(4,6-dimethylpyrimidin-2-yl)amino]methylene]amino]ethyl]benzoic acid methyl ester
  • AIDS-222921
  • AIDS222921
  • 4-(2-{[Amino-(4,6-dimethyl-pyrimidin-2-ylamino)-methyl]-amino}-ethyl)-benzoic acid methyl ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 hypothetical protein 0.0107 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.006 0.3641 1
Schistosoma mansoni glucose transport protein 0.0107 1 1
Plasmodium falciparum hexose transporter 0.0107 1 0.5
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0107 1 1
Echinococcus multilocularis General substrate transporter 0.0092 0.7962 0.6795
Entamoeba histolytica DNA repair and recombination protein, putative 0.006 0.3641 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0107 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.006 0.3641 1
Plasmodium vivax hexose transporter 0.0107 1 0.5
Echinococcus granulosus General substrate transporter 0.0092 0.7962 0.6795
Giardia lamblia Rrm3p helicase 0.006 0.3641 0.5
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0107 1 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0107 1 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0107 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.006 0.3641 1
Toxoplasma gondii facilitative glucose transporter GT1 0.0107 1 0.5
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0107 1 1
Schistosoma mansoni glucose transport protein 0.0107 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.006 0.3641 1
Loa Loa (eye worm) sugar transporter 0.0107 1 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.006 0.3641 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0107 1 1
Entamoeba histolytica hypothetical protein, conserved 0.006 0.3641 0.5
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0107 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.006 0.3641 1
Trichomonas vaginalis conserved hypothetical protein 0.006 0.3641 0.3641
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.006 0.3641 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0107 1 1
Schistosoma mansoni glucose transport protein 0.0107 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 29 uM In vitro inhibitory concentration of the compound against hepatitis C virus internal ribosome entry site (HCV-IRES) translation ChEMBL. 15380215
Selectivity (functional) = 3.4 Selectivity was determined as the ratio of IC50 of non-IRES to that of IC50 of HCV-IRES ChEMBL. 15380215

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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