Detailed information for compound 1317259

Basic information

Technical information
  • TDR Targets ID: 1317259
  • Name: methyl 2-[(2,4-dimethyl-6-oxopyran-3-carbonyl )amino]acetate
  • MW: 239.225 | Formula: C11H13NO5
  • H donors: 1 H acceptors: 3 LogP: -0.01 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CNC(=O)c1c(C)cc(=O)oc1C
  • InChi: 1S/C11H13NO5/c1-6-4-8(13)17-7(2)10(6)11(15)12-5-9(14)16-3/h4H,5H2,1-3H3,(H,12,15)
  • InChiKey: YJSRGUYDURYCFY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-[(2,4-dimethyl-6-oxo-pyran-3-carbonyl)amino]acetate
  • 2-[[(2,4-dimethyl-6-oxo-3-pyranyl)-oxomethyl]amino]acetic acid methyl ester
  • 2-[(6-keto-2,4-dimethyl-pyran-3-carbonyl)amino]acetic acid methyl ester
  • methyl 2-[(2,4-dimethyl-6-oxo-pyran-3-yl)carbonylamino]ethanoate
  • SMR000040077
  • Oprea1_588872
  • MLS000078354
  • ZINC04337353
  • STOCK1S-94492

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens flap structure-specific endonuclease 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania mexicana flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania braziliensis flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus granulosus flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Babesia bovis XPG N-terminal domain and XPG I-region domain containing protein Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium vivax flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei gambiense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania major flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Toxoplasma gondii flap structure-specific endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Giardia lamblia Flap structure-specific endonuclease Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium berghei flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania donovani flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi Flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania infantum flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium yoelii flap endonuclease-1-related Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium parvum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Entamoeba histolytica Flap nuclease, putative Get druggable targets OG5_127472 All targets in OG5_127472
Theileria parva flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Cryptosporidium hominis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium falciparum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K04799 flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium knowlesi flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei exonuclease, putative flap structure-specific endonuclease 1 380 aa 322 aa 24.5 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni acetylcholinesterase 0.038 0.1666 0.1666
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0031 0.0112 1
Loa Loa (eye worm) hypothetical protein 0.038 0.1666 0.1666
Loa Loa (eye worm) carboxylesterase 0.038 0.1666 0.1666
Onchocerca volvulus 0.038 0.1666 0.5
Loa Loa (eye worm) hypothetical protein 0.038 0.1666 0.1666
Schistosoma mansoni gliotactin 0.038 0.1666 0.1666
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0015 0.0015
Echinococcus multilocularis Smad4 0.001 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.038 0.1666 0.1666
Brugia malayi Carboxylesterase family protein 0.038 0.1666 0.1666
Echinococcus granulosus smad 0.001 0.0015 0.0015
Plasmodium vivax flap endonuclease 1, putative 0.0031 0.0112 1
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0015 0.0015
Trichomonas vaginalis flap endonuclease-1, putative 0.0031 0.0112 0.0671
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0015 0.0015
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0031 0.0112 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0615 0.0615
Loa Loa (eye worm) acetylcholinesterase 1 0.2247 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2247 1 1
Echinococcus granulosus neuroligin 0.038 0.1666 0.1666
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0615 0.0615
Schistosoma mansoni smad1 5 8 and 0.001 0.0015 0.0015
Brugia malayi hypothetical protein 0.038 0.1666 0.1666
Brugia malayi MH2 domain containing protein 0.001 0.0015 0.0015
Giardia lamblia Flap structure-specific endonuclease 0.0031 0.0112 1
Loa Loa (eye worm) hypothetical protein 0.2247 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.038 0.1666 0.1666
Echinococcus multilocularis smad 0.001 0.0015 0.0015
Loa Loa (eye worm) carboxylesterase 0.038 0.1666 0.1666
Plasmodium falciparum flap endonuclease 1 0.0031 0.0112 1
Echinococcus granulosus BC026374 protein S09 family 0.038 0.1666 0.1666
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0015 0.0015
Onchocerca volvulus 0.038 0.1666 0.5
Loa Loa (eye worm) flap endonuclease-1 0.0031 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.038 0.1666 0.1666
Schistosoma mansoni smad1 5 8 and 0.001 0.0015 0.0015
Brugia malayi Smad1 0.001 0.0015 0.0015
Onchocerca volvulus 0.038 0.1666 0.5
Brugia malayi Carboxylesterase family protein 0.038 0.1666 0.1666
Echinococcus granulosus acetylcholinesterase 0.2247 1 1
Brugia malayi MH1 domain containing protein 0.001 0.0015 0.0015
Brugia malayi Carboxylesterase family protein 0.038 0.1666 0.1666
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.038 0.1666 0.1666
Trichomonas vaginalis spcc417.12 protein, putative 0.038 0.1666 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.038 0.1666 0.1666
Brugia malayi MH1 domain containing protein 0.001 0.0015 0.0015
Onchocerca volvulus 0.038 0.1666 0.5
Echinococcus multilocularis carboxylesterase 5A 0.2247 1 1
Brugia malayi Carboxylesterase family protein 0.2247 1 1
Onchocerca volvulus 0.038 0.1666 0.5
Loa Loa (eye worm) hypothetical protein 0.038 0.1666 0.1666
Loa Loa (eye worm) hypothetical protein 0.038 0.1666 0.1666
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0031 0.0112 1
Entamoeba histolytica Flap nuclease, putative 0.0031 0.0112 1
Echinococcus multilocularis flap endonuclease 1 0.0031 0.0112 0.0112
Brugia malayi Carboxylesterase family protein 0.038 0.1666 0.1666
Echinococcus granulosus flap endonuclease 1 0.0031 0.0112 0.0112
Echinococcus granulosus Smad4 0.001 0.0015 0.0015
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0015 0.0015
Loa Loa (eye worm) carboxylesterase 0.2247 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.038 0.1666 0.1666
Echinococcus granulosus para nitrobenzyl esterase 0.038 0.1666 0.1666
Schistosoma mansoni smad 0.001 0.0015 0.0015
Echinococcus granulosus carboxylesterase 5A 0.2247 1 1
Loa Loa (eye worm) Smad1 0.001 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.038 0.1666 0.1666
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0031 0.0112 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0015 0.0015
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.038 0.1666 0.1666
Schistosoma mansoni flap endonuclease-1 0.0028 0.0098 0.0098
Echinococcus multilocularis BC026374 protein (S09 family) 0.038 0.1666 0.1666
Loa Loa (eye worm) hypothetical protein 0.2247 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.038 0.1666 0.1666
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.038 0.1666 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.038 0.1666 0.1666
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.038 0.1666 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.0615 0.0615
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0015 0.0015
Schistosoma mansoni Smad4 0.001 0.0015 0.0015
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.038 0.1666 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.038 0.1666 0.5
Brugia malayi MH2 domain containing protein 0.001 0.0015 0.0015
Echinococcus multilocularis acetylcholinesterase 0.2247 1 1
Echinococcus multilocularis acetylcholinesterase 0.2247 1 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0015 0.0015
Mycobacterium ulcerans carboxylesterase, LipT 0.038 0.1666 0.5
Echinococcus multilocularis neuroligin 0.038 0.1666 0.1666
Echinococcus granulosus acetylcholinesterase 0.2247 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.038 0.1666 0.1666
Brugia malayi Flap endonuclease-1 0.0031 0.0112 0.0112

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0891 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 0.1 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 1.7783 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6535 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) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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