Detailed information for compound 1455703

Basic information

Technical information
  • TDR Targets ID: 1455703
  • Name: (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3, 4,5-trimethoxybenzoyl)amino]acetate
  • MW: 455.457 | Formula: C24H25NO8
  • H donors: 1 H acceptors: 3 LogP: 2.8 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)C(=O)NCC(=O)OCc1cc(=O)oc2c1ccc(c2C)C
  • InChi: 1S/C24H25NO8/c1-13-6-7-17-16(10-20(26)33-22(17)14(13)2)12-32-21(27)11-25-24(28)15-8-18(29-3)23(31-5)19(9-15)30-4/h6-10H,11-12H2,1-5H3,(H,25,28)
  • InChiKey: LGPQUQMQIVMBQK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (7,8-dimethyl-2-oxo-chromen-4-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
  • 2-[[oxo-(3,4,5-trimethoxyphenyl)methyl]amino]acetic acid (7,8-dimethyl-2-oxo-4-chromenyl)methyl ester
  • 2-[(3,4,5-trimethoxybenzoyl)amino]acetic acid (2-keto-7,8-dimethyl-chromen-4-yl)methyl ester
  • (7,8-dimethyl-2-oxo-chromen-4-yl)methyl 2-[(3,4,5-trimethoxyphenyl)carbonylamino]ethanoate
  • T5336380
  • MLS001007380
  • SMR000384541

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens pyruvate kinase, muscle Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase-PB Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium falciparum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Chlamydia trachomatis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium parvum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium leprae Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, muscle isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii pyruvate kinase PyK1 Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium berghei pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium vivax pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, M2 isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Theileria parva pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Entamoeba histolytica pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium yoelii pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Neospora caninum Pyruvate kinase (EC 2.7.1.40), related Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium knowlesi pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Babesia bovis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania donovani pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium hominis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma congolense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Pyruvate kinase isozyme R, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1 Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], putative Get druggable targets OG5_126685 All targets in OG5_126685
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyruvate kinase pyruvate kinase, muscle 605 aa 521 aa 34.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0386 0.0386
Loa Loa (eye worm) hypothetical protein 0.004 0.0583 0.0583
Loa Loa (eye worm) hypothetical protein 0.0028 0.0272 0.0272
Echinococcus multilocularis hexokinase 0.0409 1 1
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.0583 0.5
Loa Loa (eye worm) hypothetical protein 0.0279 0.6679 0.6679
Leishmania major hexokinase, putative 0.0409 1 1
Echinococcus granulosus hexokinase 0.0409 1 1
Echinococcus multilocularis pyruvate kinase 0.004 0.0583 0.0504
Echinococcus multilocularis pyruvate kinase 0.0032 0.0366 0.0286
Schistosoma mansoni lamin 0.0033 0.0386 0.0306
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.0583 0.5
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.0583 0.0205
Trypanosoma cruzi hexokinase, putative 0.0409 1 1
Entamoeba histolytica hexokinase 1 0.0409 1 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0028 0.0272 0.0272
Echinococcus granulosus pyruvate kinase 0.004 0.0583 0.0504
Echinococcus granulosus intermediate filament protein 0.0033 0.0386 0.0306
Loa Loa (eye worm) hexokinase 0.0127 0.2787 0.2787
Echinococcus multilocularis hexokinase 0.0409 1 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.004 0.0583 0.5
Echinococcus granulosus hexokinase 0.0409 1 1
Echinococcus multilocularis hexokinase 0.0409 1 1
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.0583 0.0205
Trypanosoma brucei hexokinase 0.0409 1 1
Leishmania major hexokinase, putative 0.0409 1 1
Brugia malayi Hexokinase family protein 0.0409 1 1
Echinococcus multilocularis pyruvate kinase 0.004 0.0583 0.0504
Giardia lamblia Pyruvate kinase 0.004 0.0583 1
Mycobacterium ulcerans pyruvate kinase 0.004 0.0583 0.5
Echinococcus multilocularis hexokinase type 2 0.0409 1 1
Trypanosoma brucei hexokinase 0.0409 1 1
Loa Loa (eye worm) pyruvate kinase 0.004 0.0583 0.0583
Chlamydia trachomatis pyruvate kinase 0.004 0.0583 0.5
Toxoplasma gondii pyruvate kinase PyK1 0.004 0.0583 0.0504
Echinococcus multilocularis musashi 0.0033 0.0386 0.0306
Schistosoma mansoni hexokinase 0.0409 1 1
Toxoplasma gondii hexokinase 0.0409 1 1
Brugia malayi Hexokinase family protein 0.0257 0.6108 0.6108
Brugia malayi Hexokinase family protein 0.0127 0.2787 0.2787
Echinococcus multilocularis lamin dm0 0.0033 0.0386 0.0306
Plasmodium falciparum pyruvate kinase 0.004 0.0583 0.0504
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.0583 0.0205
Loa Loa (eye worm) hypothetical protein 0.013 0.2876 0.2876
Loa Loa (eye worm) hexokinase 0.0257 0.6108 0.6108
Entamoeba histolytica hexokinase 2 0.0409 1 1
Schistosoma mansoni pyruvate kinase 0.004 0.0583 0.0504
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0386 0.0386
Treponema pallidum hexokinase (hxk) 0.0409 1 0.5
Loa Loa (eye worm) pyruvate kinase 0.004 0.0583 0.0583
Loa Loa (eye worm) pyruvate kinase 0.004 0.0583 0.0583
Plasmodium vivax pyruvate kinase, putative 0.004 0.0583 0.0504
Echinococcus granulosus lamin 0.0033 0.0386 0.0306
Onchocerca volvulus 0.0409 1 1
Loa Loa (eye worm) hexokinase type II 0.0409 1 1
Echinococcus granulosus hexokinase 0.0409 1 1
Brugia malayi hexokinase type II 0.013 0.2876 0.2876
Loa Loa (eye worm) hexokinase 0.0409 1 1
Onchocerca volvulus 0.0409 1 1
Loa Loa (eye worm) hexokinase 0.0409 1 1
Plasmodium vivax hexokinase, putative 0.0409 1 1
Loa Loa (eye worm) hypothetical protein 0.013 0.2876 0.2876
Schistosoma mansoni lamin 0.0033 0.0386 0.0306
Brugia malayi Pyruvate kinase, muscle isozyme 0.004 0.0583 0.0583
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0386 0.0386
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.004 0.0583 0.5
Brugia malayi Pyruvate kinase, M2 isozyme 0.004 0.0583 0.0583
Brugia malayi intermediate filament protein 0.0033 0.0386 0.0386
Onchocerca volvulus 0.0257 0.6108 0.5952
Echinococcus multilocularis lamin 0.0033 0.0386 0.0306
Echinococcus granulosus pyruvate kinase 0.004 0.0583 0.0504
Schistosoma mansoni intermediate filament proteins 0.0033 0.0386 0.0306
Echinococcus granulosus hexokinase type 2 0.0409 1 1
Onchocerca volvulus 0.0409 1 1
Schistosoma mansoni pyruvate kinase 0.004 0.0583 0.0504
Plasmodium falciparum hexokinase 0.0409 1 1
Trypanosoma brucei hexokinase, putative 0.0409 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0386 0.0386
Trypanosoma cruzi hexokinase, putative 0.0409 1 1
Echinococcus granulosus lamin dm0 0.0033 0.0386 0.0306
Onchocerca volvulus Hexokinase homolog 0.0257 0.6108 0.5952
Loa Loa (eye worm) hypothetical protein 0.0032 0.037 0.037

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 70.7946 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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