Detailed information for compound 1359418

Basic information

Technical information
  • TDR Targets ID: 1359418
  • Name: N2-methyl-5-nitro-N2,N4-di(phenyl)pyrimidine- 2,4,6-triamine
  • MW: 336.348 | Formula: C17H16N6O2
  • H donors: 2 H acceptors: 4 LogP: 4.68 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(c1nc(N)c(c(n1)Nc1ccccc1)[N+](=O)[O-])c1ccccc1
  • InChi: 1S/C17H16N6O2/c1-22(13-10-6-3-7-11-13)17-20-15(18)14(23(24)25)16(21-17)19-12-8-4-2-5-9-12/h2-11H,1H3,(H3,18,19,20,21)
  • InChiKey: CTDHCCWHWNBUIE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [4-amino-5-nitro-6-(phenylamino)pyrimidin-2-yl]-methyl-phenyl-amine
  • STOCK4S-58095

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0019 0.2139 0.2052
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.5326 0.615
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Onchocerca volvulus 0.0035 0.4393 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.2139 0.372
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0939 0.0754
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.2139 0.372
Brugia malayi Latrophilin receptor protein 2 0.0019 0.2139 0.1704
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Schistosoma mansoni hypothetical protein 0.0019 0.2139 0.2052
Schistosoma mansoni cpg binding protein 0.0037 0.4678 0.4619
Schistosoma mansoni hypothetical protein 0.0019 0.2139 0.2052
Loa Loa (eye worm) hypothetical protein 0.0019 0.2139 0.1681
Schistosoma mansoni hypothetical protein 0.0041 0.5326 0.5275
Schistosoma mansoni cpg binding protein 0.0035 0.4393 0.4331
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.8073 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0525 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5326 0.616
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Schistosoma mansoni cpg binding protein 0.0037 0.4678 0.4619
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Loa Loa (eye worm) hypothetical protein 0.006 0.8073 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Schistosoma mansoni hypothetical protein 0.0019 0.2139 0.2052
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.4393 0.4856
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4393 0.4842
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8867 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Echinococcus granulosus cpg binding protein 0.0037 0.4678 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.8073 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.2139 0.1681
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0939 0.0754
Trichomonas vaginalis helicase, putative 0.0008 0.0525 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.2139 0.372
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.8073 1
Echinococcus multilocularis cpg binding protein 0.0037 0.4678 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0634 0.0531
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.2139 0.1704
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.2139 0.372
Echinococcus granulosus GPCR family 2 0.0019 0.2139 0.372
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0525 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.2139 0.372

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 20.7865 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Saccharomyces cerevisiae ChEMBL23

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

No literature references available for this target.

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