Detailed information for compound 1449480

Basic information

Technical information
  • TDR Targets ID: 1449480
  • Name: 1,3,7-trimethyl-8-(2-morpholin-4-ylethylsulfa nyl)purine-2,6-dione
  • MW: 339.413 | Formula: C14H21N5O3S
  • H donors: 0 H acceptors: 3 LogP: 0.08 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1c(SCCN2CCOCC2)nc2c1c(=O)n(c(=O)n2C)C
  • InChi: 1S/C14H21N5O3S/c1-16-10-11(17(2)14(21)18(3)12(10)20)15-13(16)23-9-6-19-4-7-22-8-5-19/h4-9H2,1-3H3
  • InChiKey: XMNXQDVUEXECOD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1,3,7-trimethyl-8-(2-morpholinoethylsulfanyl)purine-2,6-dione
  • 1,3,7-trimethyl-8-(2-morpholinoethylthio)purine-2,6-dione
  • 1,3,7-trimethyl-8-(2-morpholinoethylthio)xanthine
  • Oprea1_273888
  • Oprea1_313902
  • 1,3,7-Trimethyl-8-(2-morpholin-4-yl-ethylsulfanyl)-3,7-dihydro-purine-2,6-dione
  • ASN 04373572

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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 bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
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 japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0.104 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0968 0.1554
Brugia malayi mbt repeat family protein 0.0058 0.104 0.455
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0968 0.0968
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.1284 0.5868
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.6228 1
Onchocerca volvulus 0.0058 0.104 0.5
Brugia malayi mbt repeat family protein 0.0058 0.104 0.455
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1484 0.2383
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.1284 0.2062
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.6228 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0968 0.1554
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0605 0.0971
Loa Loa (eye worm) hypothetical protein 0.0085 0.1892 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1484 0.2383
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0206 0.557 0.5
Brugia malayi Bromodomain containing protein 0.0091 0.205 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.1284 0.2062
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.104 0.5404
Loa Loa (eye worm) hypothetical protein 0.0052 0.0853 0.4395
Loa Loa (eye worm) hypothetical protein 0.0066 0.1284 0.6722
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0968 0.1554
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.011 0.0176
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.104 0.167
Loa Loa (eye worm) hypothetical protein 0.0049 0.0783 0.4014
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.104 0.104
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0605 0.0971
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.104 0.104
Brugia malayi Bromodomain containing protein 0.0046 0.0692 0.2673
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.104 0.167
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.011 0.0176
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.1284 0.2062
Loa Loa (eye worm) hypothetical protein 0.0058 0.104 0.5404
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.011 0.011
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.1284 0.1284
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.104 0.167
Loa Loa (eye worm) MBCTL1 0.0066 0.1284 0.6722
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0968 0.0968
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.1284 0.2062
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0968 0.0968
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0968 0.4159
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0968 0.5013
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.104 0.104
Schistosoma mansoni bromodomain containing protein 0.0076 0.1616 0.1616
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0968 0.1554
Loa Loa (eye worm) hypothetical protein 0.0046 0.0695 0.3541
Schistosoma mansoni hypothetical protein 0.0025 0.0039 0.0039
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.104 0.167

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 1.5849 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 3.6964 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 8.9125 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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