Detailed information for compound 1335633

Basic information

Technical information
  • TDR Targets ID: 1335633
  • Name: 8-bromo-3-methyl-7-[2-(4-methylpyrimidin-2-yl )sulfanylethyl]purine-2,6-dione
  • MW: 397.25 | Formula: C13H13BrN6O2S
  • H donors: 1 H acceptors: 5 LogP: 1.57 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccnc(n1)SCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
  • InChi: 1S/C13H13BrN6O2S/c1-7-3-4-15-12(16-7)23-6-5-20-8-9(17-11(20)14)19(2)13(22)18-10(8)21/h3-4H,5-6H2,1-2H3,(H,18,21,22)
  • InChiKey: VNBWNUCDUOJCPU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 8-bromo-3-methyl-7-[2-[(4-methyl-2-pyrimidinyl)thio]ethyl]purine-2,6-dione
  • 8-bromo-3-methyl-7-[2-[(4-methylpyrimidin-2-yl)thio]ethyl]xanthine
  • MLS000040725
  • SMR000058044
  • STOCK3S-99662
  • ZINC01292400

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus muscleblind 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 Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) aminopeptidase N 0.0193 0.2293 0.2585
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0193 0.2293 1
Trypanosoma cruzi aminopeptidase, putative 0.0068 0.0209 0.0273
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0193 0.2293 0.2293
Mycobacterium ulcerans aminopeptidase N PepN 0.0193 0.2293 1
Echinococcus granulosus leukotriene A 4 hydrolase 0.0068 0.0209 0.0209
Brugia malayi Peptidase family M1 containing protein 0.0193 0.2293 0.2293
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0068 0.0209 1
Echinococcus granulosus aminopeptidase N 0.0655 1 1
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0068 0.0209 0.0273
Loa Loa (eye worm) hypothetical protein 0.0587 0.887 1
Echinococcus multilocularis aminopeptidase N 0.0655 1 1
Giardia lamblia Histone deacetylase 0.0064 0.015 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0193 0.2293 1
Echinococcus granulosus muscleblind protein 0.018 0.2088 0.2088
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0068 0.0209 1
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0125 0.1163 0.5071
Brugia malayi Peptidase family M1 containing protein 0.0068 0.0209 0.0209
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0068 0.0209 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0193 0.2293 1
Brugia malayi Histone deacetylase 1 0.0064 0.015 0.015
Echinococcus multilocularis muscleblind protein 1 0.018 0.2088 0.2088
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0068 0.0209 0.0273
Loa Loa (eye worm) hypothetical protein 0.018 0.2088 0.2355
Loa Loa (eye worm) peptidase family M1 containing protein 0.053 0.7915 0.8924
Loa Loa (eye worm) hypothetical protein 0.0125 0.1163 0.1311
Loa Loa (eye worm) histone deacetylase 3 0.0064 0.015 0.0169
Echinococcus multilocularis histone deacetylase 3 0.0064 0.015 0.015
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0193 0.2293 0.2293
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0193 0.2293 0.2293
Brugia malayi hypothetical protein 0.0193 0.2293 0.2293
Loa Loa (eye worm) histone deacetylase 1 0.0064 0.015 0.0169
Loa Loa (eye worm) hypothetical protein 0.0068 0.0209 0.0235
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0068 0.0209 0.0209
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0193 0.2293 0.2293
Loa Loa (eye worm) hypothetical protein 0.018 0.2088 0.2355
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0068 0.0209 0.0273
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0068 0.0209 0.0209
Loa Loa (eye worm) TATA binding protein associated factor 0.0068 0.0209 0.0235
Trypanosoma brucei Aminopeptidase M1, putative 0.0193 0.2293 1
Brugia malayi histone deacetylase 1 (HD1) 0.0064 0.015 0.015
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0068 0.0209 0.0209
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0193 0.2293 0.2293
Loa Loa (eye worm) hypothetical protein 0.0068 0.0209 0.0235
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0193 0.2293 0.2293
Onchocerca volvulus 0.0193 0.2293 0.2129
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0068 0.0209 0.0273
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0068 0.0209 0.0273
Brugia malayi hypothetical protein 0.0068 0.0209 0.0209
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0125 0.1163 0.1163
Trypanosoma brucei aminopeptidase, putative 0.0068 0.0209 0.0273
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0193 0.2293 1
Echinococcus multilocularis histone deacetylase 1 0.0064 0.015 0.015
Loa Loa (eye worm) hypothetical protein 0.0462 0.6785 0.765
Echinococcus multilocularis muscleblind protein 0.018 0.2088 0.2088
Schistosoma mansoni histone deacetylase 0.0064 0.015 0.0655
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0068 0.0209 0.0235
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0068 0.0209 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0193 0.2293 0.2293
Echinococcus granulosus histone deacetylase 3 0.0064 0.015 0.015
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0125 0.1163 0.4726
Trypanosoma cruzi Aminopeptidase M1, putative 0.0193 0.2293 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0193 0.2293 0.2293
Brugia malayi TATA binding protein associated factor 0.0068 0.0209 0.0209
Brugia malayi Muscleblind-like protein 0.018 0.2088 0.2088
Onchocerca volvulus 0.0655 1 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0193 0.2293 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0209 0.0235
Entamoeba histolytica aminopeptidase, putative 0.0193 0.2293 1
Toxoplasma gondii aminopeptidase N, putative 0.0068 0.0209 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0068 0.0209 0.091
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0193 0.2293 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0068 0.0209 0.0273
Toxoplasma gondii aminopeptidase N protein 0.0068 0.0209 1
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0068 0.0209 0.091
Loa Loa (eye worm) hypothetical protein 0.0125 0.1163 0.1311
Schistosoma mansoni aminopeptidase A (M01 family) 0.0068 0.0209 0.091
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0193 0.2293 0.2293
Schistosoma mansoni histone deacetylase 0.0064 0.015 0.0655
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0068 0.0209 0.0273
Trypanosoma cruzi aminopeptidase, putative 0.0193 0.2293 1
Echinococcus granulosus histone deacetylase 1 0.0064 0.015 0.015
Loa Loa (eye worm) hypothetical protein 0.0064 0.015 0.0169
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0193 0.2293 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0193 0.2293 0.2293
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0193 0.2293 1
Brugia malayi histone deacetylase 3 (HD3) 0.0064 0.015 0.015
Toxoplasma gondii aminopeptidase n, putative 0.0068 0.0209 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0193 0.2293 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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

No literature references available for this target.

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