Detailed information for compound 1444770

Basic information

Technical information
  • TDR Targets ID: 1444770
  • Name: 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4 -yl]methylsulfinyl]-N-[2-(4-methylphenyl)ethy l]acetamide
  • MW: 426.529 | Formula: C23H26N2O4S
  • H donors: 2 H acceptors: 3 LogP: 4.05 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)c1nc(c(o1)C)C[S+](CC(=O)NCCc1ccc(cc1)C)[O-]
  • InChi: 1S/C23H26N2O4S/c1-16-7-9-18(10-8-16)11-12-24-22(26)15-30(27)14-21-17(2)29-23(25-21)19-5-4-6-20(13-19)28-3/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,26)
  • InChiKey: CVCBYSGMOOIQEH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[2-(3-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfinyl]-N-[2-(4-methylphenyl)ethyl]acetamide
  • 2-[[2-(3-methoxyphenyl)-5-methyl-4-oxazolyl]methylsulfinyl]-N-[2-(4-methylphenyl)ethyl]acetamide
  • 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(4-methylphenyl)ethyl]ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
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
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0969 0.7871 1
Leishmania major fatty-acid desaturase, putative 0.1226 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0969 0.7871 0.7871
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0256 0.1941 0.1941
Onchocerca volvulus 0.1226 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Leishmania major delta-5 fatty acid desaturase 0.0256 0.1941 0.1941
Leishmania major delta-6 fatty acid desaturase 0.0256 0.1941 0.1941
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0256 0.1941 0.2466
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0256 0.1941 0.1941
Loa Loa (eye worm) FAT-3 protein 0.0256 0.1941 0.2466
Loa Loa (eye worm) fatty acid desaturase 0.0256 0.1941 0.2466
Trypanosoma cruzi fatty acid desaturase, putative 0.0969 0.7871 0.7871
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0256 0.1941 0.1941
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0256 0.1941 0.1941
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0256 0.1941 1
Leishmania major fatty acid desaturase, putative 0.0256 0.1941 0.1941
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0256 0.1941 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0969 0.7871 1
Trypanosoma cruzi fatty acid desaturase, putative 0.1226 1 1
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0256 0.1941 0.1941
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0256 0.1941 0.1941
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0256 0.1941 1
Trypanosoma brucei delta-4 fatty acid desaturase 0.0256 0.1941 0.1941
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0256 0.1941 0.1941
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0256 0.1941 1
Leishmania major fatty acid desaturase, putative 0.0256 0.1941 0.1941
Trypanosoma brucei fatty acid desaturase, putative 0.1226 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0256 0.1941 0.1941
Mycobacterium tuberculosis Probable conserved membrane protein 0.0256 0.1941 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0256 0.1941 0.1941
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0256 0.1941 0.1941
Mycobacterium ulcerans hypothetical protein 0.0256 0.1941 1
Leishmania major delta-12 fatty acid desaturase 0.0256 0.1941 0.1941
Onchocerca volvulus 0.1226 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0256 0.1941 1
Mycobacterium ulcerans hypothetical protein 0.0256 0.1941 1
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0256 0.1941 0.1941
Echinococcus granulosus Fatty acid desaturase type 1 0.0256 0.1941 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0256 0.1941 1
Plasmodium falciparum stearoyl-CoA desaturase 0.0969 0.7871 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0256 0.1941 1
Leishmania major delta-4 fatty acid desaturase 0.0256 0.1941 0.1941
Brugia malayi Fatty acid desaturase family protein 0.0256 0.1941 0.2466
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0256 0.1941 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0256 0.1941 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0256 0.1941 1
Brugia malayi acyl-CoA desaturase 0.0969 0.7871 1
Loa Loa (eye worm) fatty acid desaturase 0.0256 0.1941 0.2466
Mycobacterium ulcerans electron transfer protein FdxB 0.0256 0.1941 1
Brugia malayi Delta5 fatty acid desaturase 0.0256 0.1941 0.2466
Brugia malayi Fatty acid desaturase family protein 0.0256 0.1941 0.2466
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0256 0.1941 0.1941
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0256 0.1941 0.1941
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0256 0.1941 1
Schistosoma mansoni fatty acid desaturase 0.0256 0.1941 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 112.219 um PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)] ChEMBL. No reference
Potency (functional) 0.0119 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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) = 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

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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