Detailed information for compound 1275082

Basic information

Technical information
  • TDR Targets ID: 1275082
  • Name: 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo purin-8-yl]sulfanylacetic acid
  • MW: 310.329 | Formula: C12H14N4O4S
  • H donors: 2 H acceptors: 5 LogP: 1.19 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=C)Cn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C
  • InChi: 1S/C12H14N4O4S/c1-6(2)4-16-8-9(13-12(16)21-5-7(17)18)15(3)11(20)14-10(8)19/h1,4-5H2,2-3H3,(H,17,18)(H,14,19,20)
  • InChiKey: DDZRVXDCCDLBCP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-purin-8-yl]sulfanylacetic acid
  • 2-[[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-8-purinyl]thio]acetic acid
  • 2-[[2,6-diketo-3-methyl-7-(2-methylprop-2-enyl)purin-8-yl]thio]acetic acid
  • 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxo-purin-8-yl]sulfanylethanoic acid
  • MLS000100411
  • SMR000017540
  • Oprea1_749099

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens karyopherin (importin) beta 1 No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens RAN, member RAS oncogene family No references
Homo sapiens snurportin 1 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131808 All targets in OG5_131808
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium knowlesi importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania major importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) nucleolar RNA-associated protein alpha Get druggable targets OG5_131808 All targets in OG5_131808
Cryptosporidium parvum GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania donovani importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Leishmania mexicana importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei gambiense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis importin beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium falciparum importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Theileria parva importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium parvum importin/karyopherin Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni importin beta-1 Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium berghei GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania infantum importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Entamoeba histolytica Ran family GTPase Get druggable targets OG5_127514 All targets in OG5_127514
Giardia lamblia GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Theileria parva GTP-binding nuclear protein ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Neospora caninum GTP-binding nuclear protein Ran, related Get druggable targets OG5_127514 All targets in OG5_127514
Babesia bovis importin beta subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei gambiense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania braziliensis importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium hominis GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium yoelii importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Cryptosporidium hominis importin-beta2 Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania infantum GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Snurportin-1, putative Get druggable targets OG5_131808 All targets in OG5_131808
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium berghei importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium yoelii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma congolense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum ko:K07936 GTP-binding nuclear protein Ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Importin subunit beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania donovani GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania major GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Importin subunit beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Babesia bovis GTP-binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania braziliensis GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi Importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium knowlesi GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Toxoplasma gondii HEAT repeat-containing protein Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma congolense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania mexicana GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Neospora caninum hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi RNA, U transporter 1 Get druggable targets OG5_131808 All targets in OG5_131808
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Plasmodium vivax importin-beta 2, putative Get druggable targets OG5_127843 All targets in OG5_127843
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
Brugia malayi Receptor family ligand binding region containing protein 0.0451 0.0606 0.0749
Brugia malayi Guanylyl cyclase protein 23 0.0451 0.0606 0.0749
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.1231 0.1947 0.1551
Loa Loa (eye worm) hypothetical protein 0.0451 0.0606 0.0144
Echinococcus granulosus metabotropic glutamate receptor 2 0.4022 0.675 0.659
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0451 0.0606 0.0144
Schistosoma mansoni tyrosine kinase 0.0451 0.0606 0.0157
Echinococcus multilocularis nmda type glutamate receptor 0.0451 0.0606 0.0144
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0451 0.0606 0.0749
Schistosoma mansoni hypothetical protein 0.0779 0.1171 0.0801
Echinococcus granulosus receptor type guanylyl cyclase 0.0451 0.0606 0.0144
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0779 0.1171 1
Schistosoma mansoni metabotropic glutamate receptor 0.234 0.3856 0.3869
Loa Loa (eye worm) hypothetical protein 0.0451 0.0606 0.0144
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0451 0.0606 0.0144
Echinococcus multilocularis glutamate receptor 2 0.0451 0.0606 0.0144
Leishmania major extracellular receptor, putative 0.0451 0.0606 0.5
Loa Loa (eye worm) glutamate receptor 0.4801 0.8091 0.7997
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0451 0.0606 0.0144
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.5459 0.9223 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0451 0.0606 0.0144
Echinococcus multilocularis GPCR, family 3, C terminal 0.0779 0.1171 0.0736
Schistosoma mansoni protein kinase 0.0451 0.0606 0.0157
Loa Loa (eye worm) RGC/RGC protein kinase 0.0451 0.0606 0.0144
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0451 0.0606 0.0144
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0451 0.0606 0.0144
Echinococcus multilocularis metabotropic glutamate receptor 2 0.4022 0.675 0.659
Loa Loa (eye worm) hypothetical protein 0.5911 1 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0451 0.0606 0.0144
Brugia malayi Metabotropic glutamate receptor precursor. 0.4801 0.8091 1
Loa Loa (eye worm) hypothetical protein 0.1231 0.1947 0.1551
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0451 0.0606 0.0144
Brugia malayi hypothetical protein 0.0451 0.0606 0.0749
Schistosoma mansoni metabotropic glutamate receptor 0.4022 0.675 0.7175
Brugia malayi Receptor family ligand binding region containing protein 0.1231 0.1947 0.2407
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.1231 0.1947 0.1551
Loa Loa (eye worm) hypothetical protein 0.0451 0.0606 0.0144
Echinococcus multilocularis tyrosine kinase 0.0451 0.0606 0.0144
Entamoeba histolytica hypothetical protein 0.0451 0.0606 0.5
Echinococcus multilocularis receptor type guanylyl cyclase 0.0451 0.0606 0.0144
Loa Loa (eye worm) glutamate receptor 0.1889 0.308 0.2739
Loa Loa (eye worm) hypothetical protein 0.0451 0.0606 0.0144
Loa Loa (eye worm) hypothetical protein 0.0451 0.0606 0.0144
Echinococcus granulosus glutamate receptor 2 0.0451 0.0606 0.0144
Schistosoma mansoni tyrosine kinase 0.0451 0.0606 0.0157
Brugia malayi metabotropic glutamate receptor type 2 0.234 0.3856 0.4766
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0779 0.1171 0.1447
Schistosoma mansoni glutamate receptor NMDA 0.0451 0.0606 0.0157
Echinococcus granulosus GPCR family 3 C terminal 0.0779 0.1171 0.0736
Echinococcus granulosus atrial natriuretic peptide receptor 0.0451 0.0606 0.0144
Echinococcus multilocularis glutamate receptor 2 0.0451 0.0606 0.0144
Echinococcus granulosus nmda type glutamate receptor 0.0451 0.0606 0.0144
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0308 0.5
Onchocerca volvulus Poor gastrulation protein homolog 0.0779 0.1171 1
Loa Loa (eye worm) hypothetical protein 0.0779 0.1171 0.0736
Loa Loa (eye worm) RGC/RGC protein kinase 0.0451 0.0606 0.0144
Loa Loa (eye worm) hypothetical protein 0.0451 0.0606 0.0144
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0451 0.0606 0.0144
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0451 0.0606 0.0144
Echinococcus multilocularis metabotropic glutamate receptor 5 0.5911 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.435 0.7314 0.904
Echinococcus granulosus glutamate receptor 2 0.0451 0.0606 0.0144
Echinococcus granulosus tyrosine kinase 0.0451 0.0606 0.0144
Loa Loa (eye worm) hypothetical protein 0.0451 0.0606 0.0144
Loa Loa (eye worm) RGC/RGC protein kinase 0.0451 0.0606 0.0144
Trypanosoma cruzi extracellular receptor, putative 0.0451 0.0606 0.5
Schistosoma mansoni amine GPCR 0.1547 0.2491 0.2309

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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