Detailed information for compound 840576

Basic information

Technical information
  • TDR Targets ID: 840576
  • Name: methyl 2-[3-methyl-8-(morpholin-4-ylmethyl)-2 ,6-dioxopurin-7-yl]acetate
  • MW: 337.331 | Formula: C14H19N5O5
  • H donors: 1 H acceptors: 4 LogP: -1.09 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
  • InChi: 1S/C14H19N5O5/c1-17-12-11(13(21)16-14(17)22)19(8-10(20)23-2)9(15-12)7-18-3-5-24-6-4-18/h3-8H2,1-2H3,(H,16,21,22)
  • InChiKey: QRYHWQWQPOBQIB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-[3-methyl-8-(morpholinomethyl)-2,6-dioxo-purin-7-yl]acetate
  • 2-[3-methyl-8-(morpholinomethyl)-2,6-dioxo-7-purinyl]acetic acid methyl ester
  • 2-[2,6-diketo-3-methyl-8-(morpholinomethyl)purin-7-yl]acetic acid methyl ester
  • methyl 2-[3-methyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-purin-7-yl]ethanoate
  • MLS000102373
  • SMR000016766

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 brucei ornithine decarboxylase 0.0139 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0446 0.0446
Trichomonas vaginalis diaminopimelate decarboxylase, putative 0.0139 1 1
Giardia lamblia Ornithine decarboxylase 0.0139 1 0.5
Mycobacterium tuberculosis Diaminopimelate decarboxylase LysA (DAP decarboxylase) 0.0139 1 0.5
Entamoeba histolytica ornithine decarboxylase, putative 0.0139 1 0.5
Plasmodium falciparum S-adenosylmethionine decarboxylase/ornithine decarboxylase 0.0139 1 0.5
Mycobacterium ulcerans diaminopimelate decarboxylase LysA 0.0139 1 0.5
Plasmodium vivax S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative 0.0139 1 0.5
Onchocerca volvulus 0.0139 1 0.5
Trichomonas vaginalis ornithine decarboxylase, putative 0.0139 1 1
Loa Loa (eye worm) pyridoxal-dependent decarboxylase 0.0139 1 0.5
Trichomonas vaginalis diaminopimelate decarboxylase, putative 0.0139 1 1
Leishmania major ornithine decarboxylase, putative 0.0139 1 0.5
Mycobacterium leprae PROBABLE DIAMINOPIMELATE DECARBOXYLASE LYSA (DAP DECARBOXYLASE) 0.0054 0.0446 0.5
Trichomonas vaginalis pyridoxal-dependent decarboxylase, putative 0.0139 1 1
Toxoplasma gondii diaminopimelate decarboxylase 0.0139 1 0.5
Trichomonas vaginalis ornithine decarboxylase, putative 0.0139 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 25.1189 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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