Detailed information for compound 24986

Basic information

Technical information
  • TDR Targets ID: 24986
  • Name: 3-methyl-7H-purine-2,6-dione
  • MW: 166.137 | Formula: C6H6N4O2
  • H donors: 2 H acceptors: 3 LogP: -0.57 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]c(=O)c2c(n1C)nc[nH]2
  • InChi: 1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
  • InChiKey: GMSNIKWWOQHZGF-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 3-methyl-7H-purine-2,6-quinone
  • 3-methylxanthine
  • 1076-22-8
  • KBio2_002422
  • NCGC00095330-01
  • KBio2_004990
  • 3-Methyl-3,9-dihydro-purine-2,6-dione
  • KBio2_007558
  • AIDS045545
  • SpecPlus_000737
  • BSPBio_003403
  • 69722_FLUKA
  • c1156
  • KBioSS_002428
  • Oprea1_233226
  • Spectrum4_001571
  • Spectrum3_001652
  • KBio1_001777
  • Spectrum5_001544
  • SPECTRUM1504182
  • ZINC00391788
  • KBioGR_002122
  • Spectrum_001898
  • SPBio_000423
  • Oprea1_288071
  • M2509_ALDRICH
  • ZINC04685854
  • KBio3_002623
  • DivK1c_006833
  • Spectrum2_000502
  • 2,6-Dihydroxy-3-methylpurine
  • 222526_ALDRICH
  • C16357
  • NSC515466
  • WLN: T56 BM DN FNVMVJ F1
  • AIDS-045545
  • ZERO/005108
  • 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-
  • 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl- (9CI)
  • 3 MX
  • 3,7-Dihydro-3-methyl-1H-purine-2,6-dione
  • CCRIS 5817
  • EINECS 214-058-1
  • NSC 515466
  • Xanthine, 3-methyl-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2734 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.2734 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2734 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2734 0.5
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0833 1 0.5
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0833 1 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.2734 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2734 0.5
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.2734 1
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0833 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2734 0.5
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0317 0.2183 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2734 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2734 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2734 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.2734 0.5

Activities

Activity type Activity value Assay description Source Reference
Broncho selectivity (functional) = 1 Ratio of stimulatory activity in right atrium to relaxant activity in tracheal muscle ChEMBL. 1331453
EC15 (functional) > 100 uM Positive chronotropic effect on isolated guinea pig right atrium (heart stimulation). ChEMBL. 1331453
EC15 (functional) > 100 uM Positive chronotropic effect on isolated guinea pig right atrium (heart stimulation). ChEMBL. 1331453
EC50 (functional) > 100 uM Relexant activity on the spontaneous tone of isolated guinea pig tracheal ring chains. ChEMBL. 1331453
EC50 (functional) > 100 uM Relexant activity on the spontaneous tone of isolated guinea pig tracheal ring chains. ChEMBL. 1331453
Inhibition (binding) = 24 % Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]- N6-R-phenylisopropyladenosine (R-PIA) at 100 uM ChEMBL. 8230124
Inhibition (binding) = 24 % Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]- N6-R-phenylisopropyladenosine (R-PIA) at 100 uM ChEMBL. 8230124
Inhibition (ADMET) = 95.52892741 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (ADMET) = 101.5344276 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
K ass (binding) = 10 M-1 Binding affinity to DNA intercalator Acridine orange. ChEMBL. 11741482
Ki (binding) = 35 uM Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes ChEMBL. 2724296
Ki (binding) = 35 uM Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes ChEMBL. 2724296
Ki (binding) = 59 uM Binding affinity against Adenosine A2 receptor in rat striatal membranes using [3H]-5''-N-ethylcarboxamidoadenosine (NECA) as the ligand ChEMBL. 8230124
Ki (binding) = 59 uM Binding affinity against Adenosine A2 receptor in rat striatal membranes using [3H]-5''-N-ethylcarboxamidoadenosine (NECA) as the ligand ChEMBL. 8230124
Ki (binding) = 133 uM Affinity against adenosine A2 receptor in brain membranes by displacement of [3H]-CPX ChEMBL. 1331453
Ki (binding) = 133 uM Affinity against adenosine A2 receptor in brain membranes by displacement of [3H]-CPX ChEMBL. 1331453
Ki (binding) = 156 uM Inhibition of c-AMP phosphodiesterase activity in guinea pig tracheal muscle ChEMBL. 1331453
Ki (binding) = 156 uM Inhibition of c-AMP phosphodiesterase activity in guinea pig tracheal muscle ChEMBL. 1331453
Ki (binding) = 240 uM Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cyclase via adenosine A2 receptor in human platelet membranes. ChEMBL. 2724296
Ki (binding) = 240 uM Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cyclase via adenosine A2 receptor in human platelet membranes. ChEMBL. 2724296
Potency (functional) = 15.8114 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] 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

5 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.