Detailed information for compound 1536368

Basic information

Technical information
  • TDR Targets ID: 1536368
  • Name: 2-(3-methylphenoxy)-N-[4-[[2-(3-methylphenoxy )acetyl]amino]-1,2,5-oxadiazol-3-yl]acetamide
  • MW: 396.397 | Formula: C20H20N4O5
  • H donors: 2 H acceptors: 4 LogP: 2.9 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nonc1NC(=O)COc1cccc(c1)C)COc1cccc(c1)C
  • InChi: 1S/C20H20N4O5/c1-13-5-3-7-15(9-13)27-11-17(25)21-19-20(24-29-23-19)22-18(26)12-28-16-8-4-6-14(2)10-16/h3-10H,11-12H2,1-2H3,(H,21,23,25)(H,22,24,26)
  • InChiKey: QUXGDLYRIJTUQA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3-methylphenoxy)-N-[4-[[2-(3-methylphenoxy)-1-oxoethyl]amino]-1,2,5-oxadiazol-3-yl]acetamide
  • 2-(3-methylphenoxy)-N-[4-[[2-(3-methylphenoxy)acetyl]amino]furazan-3-yl]acetamide
  • 2-(3-methylphenoxy)-N-[4-[2-(3-methylphenoxy)ethanoylamino]-1,2,5-oxadiazol-3-yl]ethanamide
  • 2-(3-methylphenoxy)-N-(4-{[(3-methylphenoxy)acetyl]amino}-1,2,5-oxadiazol-3-yl)acetamide
  • MLS000547174
  • SMR000115208
  • AN-329/41967517
  • ZINC00677042
  • STK124085
  • ARONIS006477

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
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
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0482 1 1
Trypanosoma cruzi reductase, putative 0.0055 0.0017 0.0017
Leishmania major NADH-dependent fumarate reductase-like protein 0.0055 0.0017 0.0017
Trypanosoma brucei oxidoreductase-protein, putative 0.0055 0.0017 0.0017
Entamoeba histolytica type A flavoprotein, putative 0.0184 0.3045 0.5
Brugia malayi flavodoxin family protein 0.0184 0.3045 0.3045
Leishmania major NADH-cytochrome b5 reductase, putative 0.0055 0.0017 0.0017
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0055 0.0017 0.0017
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0055 0.0017 0.0017
Loa Loa (eye worm) FAD binding domain-containing protein 0.0482 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0482 1 1
Trypanosoma cruzi cytochrome-b5 reductase, putative 0.0055 0.0017 0.0017
Entamoeba histolytica type A flavoprotein, putative 0.0184 0.3045 0.5
Trypanosoma cruzi oxidoreductase-protein, putative 0.0055 0.0017 0.0017
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0055 0.0017 0.0017
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0184 0.3045 0.3045
Trypanosoma cruzi nitrate reductase, putative 0.0055 0.0017 0.0017
Schistosoma mansoni cytochrome P450 reductase 0.0482 1 1
Trypanosoma cruzi cytochrome-b5 reductase, putative 0.0055 0.0017 0.0017
Trypanosoma brucei NADH-dependent fumarate reductase, putative 0.0055 0.0017 0.0017
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0482 1 1
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0055 0.0017 0.0017
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0482 1 1
Brugia malayi diaphorase 0.0055 0.0017 0.0017
Onchocerca volvulus 0.0055 0.0017 0.5
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0055 0.0017 0.0017
Leishmania major NADH-cytochrome b5 reductase, putative 0.0055 0.0017 0.0017
Giardia lamblia Nitric oxide synthase, inducible 0.0427 0.8719 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0482 1 1
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0184 0.3045 0.3033
Loa Loa (eye worm) hypothetical protein 0.0482 1 1
Loa Loa (eye worm) flavodoxin family protein 0.0184 0.3045 0.3045
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0482 1 1
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0055 0.0017 0.0017
Trypanosoma cruzi p450 reductase, putative 0.0055 0.0017 0.0017
Echinococcus multilocularis methionine synthase reductase 0.0298 0.5691 0.5691
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0055 0.0017 0.0017
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0482 1 1
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0055 0.0017 0.5
Giardia lamblia Hypothetical protein 0.0427 0.8719 1
Leishmania major reductase, putative 0.0055 0.0017 0.0017
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0055 0.0017 0.0017
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0482 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0243 0.4411 0.4411
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0427 0.8719 0.8159
Loa Loa (eye worm) FAD binding domain-containing protein 0.0298 0.5691 0.5691
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0055 0.0017 0.0017
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0482 1 1
Treponema pallidum flavodoxin 0.0184 0.3045 1
Leishmania major cytochrome-b5 reductase, putative 0.0055 0.0017 0.0017
Trypanosoma brucei NADH-dependent fumarate reductase 0.0055 0.0017 0.0017
Loa Loa (eye worm) diaphorase 0.0055 0.0017 0.0017
Leishmania major NADH-dependent fumarate reductase, putative 0.0055 0.0017 0.0017
Trichomonas vaginalis sulfite reductase, putative 0.0482 1 1
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0055 0.0017 0.0017
Mycobacterium tuberculosis Possible oxygenase 0.0055 0.0017 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0055 0.0017 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0184 0.3045 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0482 1 1
Brugia malayi FAD binding domain containing protein 0.0482 1 1
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0184 0.3045 0.3033
Mycobacterium tuberculosis Probable monooxygenase 0.0055 0.0017 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0184 0.3045 0.5
Trypanosoma brucei nitrate reductase, putative 0.0055 0.0017 0.0017
Trypanosoma brucei NADH-dependent fumarate reductase, putative 0.0055 0.0017 0.0017
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0298 0.5691 0.5691
Leishmania major NADH-cytochrome b5 reductase, putative 0.0055 0.0017 0.0017
Toxoplasma gondii flavodoxin domain-containing protein 0.0239 0.4325 1
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0055 0.0017 0.0017
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0055 0.0017 0.5
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0055 0.0017 0.0017
Trypanosoma cruzi p450 reductase, putative 0.0482 1 1
Echinococcus multilocularis cytochrome b5 reductase 4 0.0055 0.0017 0.0017
Chlamydia trachomatis sulfite reductase 0.0298 0.5691 1
Plasmodium vivax flavodoxin domain containing protein 0.0427 0.8719 0.8717
Echinococcus granulosus cytochrome b5 reductase 4 0.0055 0.0017 0.0017
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0055 0.0017 0.0017
Schistosoma mansoni diflavin oxidoreductase 0.0239 0.4325 0.4325
Leishmania major cytochrome-b5 reductase, putative 0.0055 0.0017 0.0017
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0055 0.0017 0.0017
Leishmania major p450 reductase, putative 0.0482 1 1
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0055 0.0017 0.0017
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0055 0.0017 0.0017
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0482 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0482 1 1
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0055 0.0017 0.0017
Trypanosoma brucei NADH-dependent fumarate reductase 0.0055 0.0017 0.0017
Brugia malayi FAD binding domain containing protein 0.0298 0.5691 0.5691
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0055 0.0017 0.0017
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0482 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0239 0.4325 1
Trypanosoma brucei NADH-cytochrome b5 reductase-like protein 0.0055 0.0017 0.0017
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0055 0.0017 0.0017
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0184 0.3045 0.3045
Plasmodium vivax hypothetical protein, conserved 0.0184 0.3045 0.3033
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0184 0.3045 0.3045
Leishmania major nitrate reductase, putative 0.0055 0.0017 0.0017
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0055 0.0017 0.0017
Leishmania major oxidoreductase-like protein 0.0055 0.0017 0.0017
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0482 1 1
Leishmania major cytochrome P450 reductase, putative 0.0427 0.8719 0.8719
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0055 0.0017 0.0017
Leishmania major hypothetical protein, conserved 0.0184 0.3045 0.3045
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0055 0.0017 0.0017
Echinococcus granulosus methionine synthase reductase 0.0298 0.5691 0.5691
Schistosoma mansoni cytochrome B5 0.0055 0.0017 0.0017
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0055 0.0017 0.0017
Echinococcus granulosus cytochrome b5 reductase 4 0.0055 0.0017 0.0017
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0055 0.0017 0.0017
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0184 0.3045 0.3045
Entamoeba histolytica type A flavoprotein, putative 0.0184 0.3045 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0482 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] 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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