Detailed information for compound 711128

Basic information

Technical information
  • TDR Targets ID: 711128
  • Name: 6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-am ine
  • MW: 260.249 | Formula: C12H12N4O3
  • H donors: 1 H acceptors: 4 LogP: 2.83 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1c(ncnc1N)Oc1ccc(c(c1)C)C
  • InChi: 1S/C12H12N4O3/c1-7-3-4-9(5-8(7)2)19-12-10(16(17)18)11(13)14-6-15-12/h3-6H,1-2H3,(H2,13,14,15)
  • InChiKey: MFLDPUIHFIRTOC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-(3,4-dimethylphenoxy)-5-nitro-pyrimidin-4-amine
  • 6-(3,4-dimethylphenoxy)-5-nitro-4-pyrimidinamine
  • [6-(3,4-dimethylphenoxy)-5-nitro-pyrimidin-4-yl]amine
  • EU-0062345
  • MLS000665054
  • SMR000294754
  • ZINC03912750
  • Oprea1_499953

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens galactosidase, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Alpha-N-acetylgalactosaminidase precursor, putative Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum expressed protein Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K01204 alpha-N-acetylgalactosaminidase [EC3.2.1.49], putative Get druggable targets OG5_127620 All targets in OG5_127620
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii melibiase subfamily protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Melibiase family protein Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis Glycoside hydrolase, family 27 Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
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 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2644 0.2162
Loa Loa (eye worm) hypothetical protein 0.018 0.8608 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0 0.5
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0082 0.2988 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2644 0.2162
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2644 0.2162
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1709 0.1985
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0124 0.5353 0.3683
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Leishmania major hypothetical protein, conserved 0.003 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2644 0.2162
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0124 0.5353 0.3683
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.5353 0.5049
Plasmodium vivax ataxin-2 like protein, putative 0.003 0 0.5
Echinococcus multilocularis muscleblind protein 1 0.018 0.8608 0.8108
Brugia malayi Melibiase family protein 0.0082 0.2988 0.3471
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1709 0.1985
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2644 0.3071
Schistosoma mansoni hypothetical protein 0.0205 1 1
Brugia malayi RNA binding protein 0.0076 0.2644 0.3071
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.2988 0.2528
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2644 0.3071
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.5353 0.5049
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2644 0.3071
Echinococcus multilocularis geminin 0.0205 1 1
Echinococcus granulosus muscleblind protein 0.018 0.8608 0.8108
Loa Loa (eye worm) hypothetical protein 0.018 0.8608 1
Brugia malayi Muscleblind-like protein 0.018 0.8608 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.2988 0.3471
Brugia malayi TAR-binding protein 0.0076 0.2644 0.3071
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.2644 0.3071
Loa Loa (eye worm) hypothetical protein 0.006 0.1709 0.1985
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0 0.5
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0124 0.5353 0.3683
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1709 0.1985
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0615 0.0714
Echinococcus multilocularis muscleblind protein 0.018 0.8608 0.8108
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.5353 0.5049
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2644 0.2162
Toxoplasma gondii melibiase subfamily protein 0.0124 0.5353 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.2988 0.2528
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0615 0.0714
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.5353 0.5049

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0053 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.9093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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