Detailed information for compound 1322913

Basic information

Technical information
  • TDR Targets ID: 1322913
  • Name: phenylmethyl 2-(1,3-dimethyl-2,6-dioxopurin-7 -yl)acetate
  • MW: 328.323 | Formula: C16H16N4O4
  • H donors: 0 H acceptors: 4 LogP: 1.08 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OCc1ccccc1
  • InChi: 1S/C16H16N4O4/c1-18-14-13(15(22)19(2)16(18)23)20(10-17-14)8-12(21)24-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
  • InChiKey: BFLNZKUKVYHXGL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • phenylmethyl 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetate
  • 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid phenylmethyl ester
  • 2-(2,6-diketo-1,3-dimethyl-purin-7-yl)acetic acid benzyl ester
  • phenylmethyl 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)ethanoate
  • (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid benzyl ester
  • MLS000075447
  • SMR000010661
  • Oprea1_532145
  • ST5296604
  • BAS 01547081
  • ZINC00390303

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
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
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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 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 guanine nucleotide binding protein Gs 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
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
Brugia malayi serine/threonine-protein kinase 6 0.0059 0.0137 0.0137
Schistosoma mansoni smad 0.0091 0.0389 0.0961
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0187 0.0463
Trypanosoma cruzi PAB1-binding protein , putative 0.0184 0.1105 0.4188
Loa Loa (eye worm) TAR-binding protein 0.0065 0.0187 0.0187
Loa Loa (eye worm) hypothetical protein 0.0402 0.2782 0.2782
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0084 0.0334 0.1732
Brugia malayi Protein kinase domain containing protein 0.0093 0.0403 0.0403
Loa Loa (eye worm) MH2 domain-containing protein 0.0091 0.0389 0.0389
Schistosoma mansoni tyrosine kinase 0.0292 0.1929 0.4771
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1165 0.8651 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1165 0.8651 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0262 0.1703 0.8826
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0084 0.0334 0.0334
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0083 0.0323 0.1672
Echinococcus granulosus Smad4 0.0091 0.0389 0.2015
Entamoeba histolytica protein tyrosine phosphatase, putative 0.1165 0.8651 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0131 0.0694 0.3599
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0084 0.0334 0.0334
Loa Loa (eye worm) transcription factor SMAD2 0.1341 1 1
Loa Loa (eye worm) AUR protein kinase 0.0059 0.0137 0.0137
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0262 0.1703 0.1703
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0187 0.0463
Leishmania major hypothetical protein, conserved 0.0359 0.2449 1
Schistosoma mansoni hypothetical protein 0.0262 0.1703 0.4211
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0131 0.0694 0.1717
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.1165 0.8651 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0262 0.1703 0.8826
Brugia malayi serine/threonine kinase 12 0.0059 0.0137 0.0137
Brugia malayi N-terminal motif family protein 0.0402 0.2782 0.2782
Schistosoma mansoni smad1 5 8 and 0.0091 0.0389 0.0961
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0187 0.0463
Loa Loa (eye worm) hypothetical protein 0.0051 0.0075 0.0075
Echinococcus multilocularis mothers against decapentaplegic 5 0.0091 0.0389 0.2015
Schistosoma mansoni hypothetical protein 0.0566 0.4043 1
Brugia malayi MH1 domain containing protein 0.0091 0.0389 0.0389
Schistosoma mansoni tyrosine kinase 0.0155 0.0878 0.2173
Loa Loa (eye worm) hypothetical protein 0.0828 0.606 0.606
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0093 0.0403 0.2088
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0084 0.0334 0.1732
Trypanosoma cruzi PAB1-binding protein , putative 0.0184 0.1105 0.4188
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0187 0.0463
Brugia malayi MH1 domain containing protein 0.0051 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.0566 0.4043 0.4043
Loa Loa (eye worm) AUR protein kinase 0.0059 0.0137 0.0137
Schistosoma mansoni tyrosine kinase 0.0157 0.0891 0.2204
Brugia malayi serine/threonine protein kinase 6 0.0059 0.0137 0.0137
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0096 0.0424 0.2198
Schistosoma mansoni tyrosine kinase 0.0157 0.0891 0.2204
Brugia malayi isocitrate dehydrogenase 0.0131 0.0694 0.0694
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0402 0.2782 0.3215
Brugia malayi TAR-binding protein 0.0065 0.0187 0.0187
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0359 0.2449 0.2716
Schistosoma mansoni tyrosine kinase 0.0155 0.0878 0.2173
Echinococcus multilocularis GPCR, family 2 0.0262 0.1703 0.8826
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0131 0.0694 0.3599
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0828 0.606 0.606
Echinococcus multilocularis aurora kinase A 0.0059 0.0137 0.071
Echinococcus multilocularis smad 0.0091 0.0389 0.2015
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0131 0.0694 0.5756
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0111 0.0575
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0059 0.0137 0.071
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0131 0.0694 0.2411
Schistosoma mansoni hypothetical protein 0.0083 0.0323 0.0798
Loa Loa (eye worm) latrophilin receptor protein 2 0.0262 0.1703 0.1703
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.0187 0.0187
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0806 0.5887 1
Echinococcus multilocularis Smad4 0.0091 0.0389 0.2015
Echinococcus granulosus tar DNA binding protein 0.0065 0.0187 0.0971
Schistosoma mansoni hypothetical protein 0.0262 0.1703 0.4211
Echinococcus granulosus mothers against decapentaplegic 5 0.0091 0.0389 0.2015
Schistosoma mansoni tyrosine kinase 0.0155 0.0878 0.2173
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0111 0.0111
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0131 0.0694 0.2411
Toxoplasma gondii isocitrate dehydrogenase 0.0131 0.0694 0.5756
Plasmodium falciparum ataxin-2 like protein, putative 0.0184 0.1105 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0828 0.606 0.606
Entamoeba histolytica protein tyrosine phosphatase, putative 0.1165 0.8651 1
Schistosoma mansoni hypothetical protein 0.0262 0.1703 0.4211
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0096 0.0424 0.2198
Loa Loa (eye worm) AUR protein kinase 0.0059 0.0137 0.0137
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.0187 0.0187
Trypanosoma cruzi hypothetical protein, conserved 0.0359 0.2449 1
Loa Loa (eye worm) TK/INSR protein kinase 0.0093 0.0403 0.0403
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0262 0.1703 0.8826
Loa Loa (eye worm) hypothetical protein 0.0184 0.1105 0.1105
Brugia malayi MH2 domain containing protein 0.0091 0.0389 0.0389
Onchocerca volvulus 0.1165 0.8651 1
Loa Loa (eye worm) RNA binding protein 0.0065 0.0187 0.0187
Toxoplasma gondii isocitrate dehydrogenase 0.0131 0.0694 0.5756
Brugia malayi MH1 domain containing protein 0.0051 0.0075 0.0075
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0131 0.0694 0.2411
Schistosoma mansoni hypothetical protein 0.0262 0.1703 0.4211
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0131 0.0694 0.2411
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.1165 0.8651 0.8651
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0096 0.0424 0.2198
Echinococcus granulosus smad 0.0091 0.0389 0.2015
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0091 0.0389 0.0961
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0131 0.0694 0.3599
Schistosoma mansoni tyrosine kinase 0.0093 0.0403 0.0996
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0131 0.0694 0.3599
Loa Loa (eye worm) TK/EGFR protein kinase 0.0292 0.1929 0.1929
Brugia malayi latrophilin 2 splice variant baaae 0.0566 0.4043 0.4043
Loa Loa (eye worm) MH1 domain-containing protein 0.0091 0.0389 0.0389
Loa Loa (eye worm) MH2 domain-containing protein 0.1341 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0131 0.0694 0.0694
Loa Loa (eye worm) hypothetical protein 0.0262 0.1703 0.1703
Echinococcus granulosus TGF beta signal transducer SmadC 0.0091 0.0389 0.2015
Echinococcus granulosus epidermal growth factor receptor 0.0292 0.1929 1
Brugia malayi hypothetical protein 0.0184 0.1105 0.1105
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1165 0.8651 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0131 0.0694 0.3599
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0131 0.0694 0.3599
Brugia malayi Isocitrate dehydrogenase 0.0131 0.0694 0.0694
Plasmodium vivax ataxin-2 like protein, putative 0.0184 0.1105 1
Loa Loa (eye worm) nuclear factor I 0.0051 0.0075 0.0075
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0131 0.0694 0.5756
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0111 0.0274
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0111 0.0274
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0093 0.0403 0.2088
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0091 0.0389 0.2015
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0083 0.0323 0.1672
Schistosoma mansoni tyrosine kinase 0.0093 0.0403 0.0996
Echinococcus multilocularis 0.009 0.038 0.1971
Schistosoma mansoni smad1 5 8 and 0.0091 0.0389 0.0961
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0187 0.0463
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1165 0.8651 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0262 0.1703 0.8826
Echinococcus granulosus insulin receptor 0.0093 0.0403 0.2088
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0828 0.606 0.606
Schistosoma mansoni smad1 5 8 and 0.0091 0.0389 0.0961
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.0137 0.0339
Schistosoma mansoni Smad4 0.0091 0.0389 0.0961
Toxoplasma gondii LsmAD domain-containing protein 0.0184 0.1105 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0184 0.1105 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.1165 0.8651 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0292 0.1929 1
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.1165 0.8651 0.8651
Trypanosoma brucei PAB1-binding protein , putative 0.0184 0.1105 0.4188
Echinococcus multilocularis tar DNA binding protein 0.0065 0.0187 0.0971
Brugia malayi Furin-like cysteine rich region family protein 0.0292 0.1929 0.1929
Echinococcus granulosus GPCR family 2 0.0262 0.1703 0.8826
Brugia malayi MH2 domain containing protein 0.0091 0.0389 0.0389
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.1165 0.8651 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0131 0.0694 0.2411
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0096 0.0424 0.2198
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0111 0.0575
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0111 0.0575
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0096 0.0424 0.0337
Trypanosoma cruzi hypothetical protein, conserved 0.0359 0.2449 1
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0359 0.2449 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0111 0.0575
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0111 0.0274
Schistosoma mansoni protein kinase 0.0059 0.0137 0.0339
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0157 0.0891 0.462
Echinococcus granulosus aurora kinase A 0.0059 0.0137 0.071
Brugia malayi Smad1 0.0091 0.0389 0.0389
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0.0424 0.2965
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0096 0.0424 0.1049
Echinococcus multilocularis insulin receptor 0.0093 0.0403 0.2088
Echinococcus multilocularis epidermal growth factor receptor 0.0157 0.0891 0.462
Echinococcus granulosus epidermal growth factor receptor 0.0157 0.0891 0.462
Brugia malayi Latrophilin receptor protein 2 0.0262 0.1703 0.1703
Leishmania major hypothetical protein, conserved 0.0184 0.1105 0.4188
Brugia malayi RNA binding protein 0.0065 0.0187 0.0187
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.1165 0.8651 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0359 0.2449 0.2716
Loa Loa (eye worm) hypothetical protein 0.0096 0.0424 0.0424
Loa Loa (eye worm) Smad1 0.0091 0.0389 0.0389
Brugia malayi hypothetical protein 0.0119 0.0602 0.0602
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0059 0.0137 0.071
Brugia malayi MH1 domain containing protein 0.0091 0.0389 0.0389
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0111 0.0111

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 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) 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
Potency (functional) = 100 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) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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