Detailed information for compound 30884

Basic information

Technical information
  • TDR Targets ID: 30884
  • Name: 3-(2-hydroxyethyl)-1-methyl-7H-purine-2,6-dio ne
  • MW: 210.19 | Formula: C8H10N4O3
  • H donors: 2 H acceptors: 4 LogP: -1.07 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCn1c(=O)n(C)c(=O)c2c1[nH]cn2
  • InChi: 1S/C8H10N4O3/c1-11-7(14)5-6(10-4-9-5)12(2-3-13)8(11)15/h4,13H,2-3H2,1H3,(H,9,10)
  • InChiKey: XXSKBKUNDLWMML-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(2-hydroxyethyl)-1-methyl-7H-purine-2,6-quinone
  • 31542-47-9
  • 1H-Purine-2,6-dione, 3,7-dihydro-3-(2-hydroxyethyl)-1-methyl-
  • 3-(2-Hydroxyethyl)-1-methylxanthine
  • 4-26-00-02355 (Beilstein Handbook Reference)
  • BRN 0240672
  • Xanthine, 3-(2-hydroxyethyl)-1-methyl-
  • 3-(2-Hydroxy-ethyl)-1-methyl-3,7-dihydro-purine-2,6-dione

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
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0075 1 1
Echinococcus granulosus proteasome prosome macropain 0.0075 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0075 1 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0075 1 0.5
Leishmania major proteasome beta 5 subunit, putative 0.0075 1 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0075 1 1
Mycobacterium ulcerans proteasome PrcB 0.0075 1 0.5
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0075 1 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0075 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0075 1 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0075 1 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0075 1 1
Plasmodium falciparum proteasome subunit beta type-5 0.0075 1 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0075 1 0.5
Plasmodium vivax proteasome subunit beta type-5, putative 0.0075 1 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0075 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0075 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 23 % Inhibition of Peak II phosphodiesterase from pig coronary arteries at 100 uM ChEMBL. 6276544
Inhibition (binding) = 30 % Inhibition of pig coronary artery phosphodiesterase peak I cGMP specific and calmodulin sensitive at 100 microM ChEMBL. 6276544
Ki (binding) = 60 uM Ability to inhibit binding of 1 nM [3H]-cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes ChEMBL. 3806581
Ki (binding) = 60 uM Ability to inhibit binding of 1 nM [3H]-cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes ChEMBL. 3806581
Ki (functional) = 80 uM Compound was evaluated for its ability to antagonise cyclic [3H]-AMP accumulation in [3H]-adenine-labeled guinea pig cerebral cortical slices. ChEMBL. 3806581
Ki (functional) = 80 uM Compound was evaluated for its ability to antagonise cyclic [3H]-AMP accumulation in [3H]-adenine-labeled guinea pig cerebral cortical slices. ChEMBL. 3806581
Selectivity ratio (binding) = 0.8 Selectivity was expressed as the ratio is Ki of adenosine A1 receptor to that of adenosine A2 receptor ChEMBL. 3806581

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

2 literature references were collected for this gene.

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