Detailed information for compound 1535486

Basic information

Technical information
  • TDR Targets ID: 1535486
  • Name: 1,3,7-trimethyl-8-[(4-methyl-1,2,4-triazol-3- yl)sulfanyl]purine-2,6-dione
  • MW: 307.332 | Formula: C11H13N7O2S
  • H donors: 0 H acceptors: 5 LogP: -0.19 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1n(C)c2nc(n(c2c(=O)n1C)C)Sc1nncn1C
  • InChi: 1S/C11H13N7O2S/c1-15-5-12-14-10(15)21-9-13-7-6(16(9)2)8(19)18(4)11(20)17(7)3/h5H,1-4H3
  • InChiKey: DVOWEJVZUPRTFP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1,3,7-trimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)thio]purine-2,6-dione
  • 1,3,7-trimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)thio]xanthine
  • 1,3,7-Trimethyl-8-(4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-3,7-dihydro-purine-2,6-dione
  • MLS000030202
  • SMR000012785
  • BAS 04300692
  • A1976/0083121
  • Oprea1_307254
  • ZINC00077420
  • AG-205/12424117

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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 granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
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) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
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
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
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
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Schistosoma mansoni gliotactin 0.0024 0.0453 0.0453
Echinococcus multilocularis BC026374 protein (S09 family) 0.0024 0.0453 0.1082
Brugia malayi Carboxylesterase family protein 0.0024 0.0453 0.0453
Echinococcus multilocularis acetylcholinesterase 0.0144 0.4192 1
Schistosoma mansoni glutaminase 0.033 1 1
Onchocerca volvulus 0.0024 0.0453 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0024 0.0453 0.0453
Echinococcus granulosus para nitrobenzyl esterase 0.0024 0.0453 0.1082
Brugia malayi Carboxylesterase family protein 0.0144 0.4192 0.4192
Onchocerca volvulus 0.0024 0.0453 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0453 0.0453
Loa Loa (eye worm) carboxylesterase 0.0024 0.0453 0.0453
Echinococcus multilocularis para nitrobenzyl esterase 0.0024 0.0453 0.1082
Echinococcus multilocularis neuroligin 0.0024 0.0453 0.1082
Loa Loa (eye worm) glutaminase 2 0.033 1 1
Echinococcus granulosus acetylcholinesterase 0.0144 0.4192 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0024 0.0453 0.1082
Mycobacterium tuberculosis Carboxylesterase LipT 0.0024 0.0453 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0453 0.0453
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1418 0.1418
Onchocerca volvulus 0.0024 0.0453 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0453 0.0453
Loa Loa (eye worm) hypothetical protein 0.0024 0.0453 0.0453
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1418 0.1418
Loa Loa (eye worm) carboxylesterase 0.0144 0.4192 0.4192
Echinococcus granulosus neuroligin 0.0024 0.0453 0.1082
Loa Loa (eye worm) carboxylesterase 0.0024 0.0453 0.0453
Loa Loa (eye worm) hypothetical protein 0.0024 0.0453 0.0453
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0453 0.0453
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0.0453 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1418 0.1418
Onchocerca volvulus 0.0024 0.0453 0.5
Brugia malayi hypothetical protein 0.0024 0.0453 0.0453
Echinococcus granulosus acetylcholinesterase 0.0144 0.4192 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0144 0.4192 0.4192
Brugia malayi Carboxylesterase family protein 0.0024 0.0453 0.0453
Mycobacterium ulcerans glutaminase 0.033 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1418 0.3382
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1418 0.3382
Loa Loa (eye worm) hypothetical protein 0.0024 0.0453 0.0453
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0.0453 0.5
Brugia malayi Carboxylesterase family protein 0.0024 0.0453 0.0453
Loa Loa (eye worm) hypothetical protein 0.0144 0.4192 0.4192
Trichomonas vaginalis glutaminase, putative 0.033 1 1
Onchocerca volvulus 0.0024 0.0453 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1418 0.3382
Brugia malayi MH2 domain containing protein 0.0144 0.4195 0.4195
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4195 0.4195
Loa Loa (eye worm) hypothetical protein 0.0024 0.0453 0.0453
Loa Loa (eye worm) glutaminase 0.033 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0144 0.4192 0.4192
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0453 0.0453
Echinococcus granulosus BC026374 protein S09 family 0.0024 0.0453 0.1082
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0453 0.0453
Brugia malayi Carboxylesterase family protein 0.0144 0.4192 0.4192
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1418 0.3382
Schistosoma mansoni acetylcholinesterase 0.0024 0.0453 0.0453
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1418 0.1418
Echinococcus granulosus carboxylesterase 5A 0.0144 0.4192 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1418 0.1418
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4195 0.4195
Loa Loa (eye worm) hypothetical protein 0.0144 0.4192 0.4192
Echinococcus multilocularis carboxylesterase 5A 0.0144 0.4192 1
Brugia malayi Carboxylesterase family protein 0.0024 0.0453 0.0453
Schistosoma mansoni neuroligin 3 (S09 family) 0.0024 0.0453 0.0453
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0024 0.0453 0.1082
Echinococcus multilocularis acetylcholinesterase 0.0144 0.4192 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 3.1623 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 (functional) 5.6234 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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