Detailed information for compound 433062

Basic information

Technical information
  • TDR Targets ID: 433062
  • Name: 5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethylphen oxy]propyl]-3-methyl-1,2-oxazole
  • MW: 349.466 | Formula: C23H27NO2
  • H donors: 0 H acceptors: 1 LogP: 6.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1ccc(c(c1)C)C
  • InChi: 1S/C23H27NO2/c1-15-8-9-20(11-16(15)2)21-12-17(3)23(18(4)13-21)25-10-6-7-22-14-19(5)24-26-22/h8-9,11-14H,6-7,10H2,1-5H3
  • InChiKey: DDAKZNBHTBXFDP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole
  • 5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethylphenoxy]propyl]-3-methylisoxazole
  • 5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-1,2-oxazole

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Plasmodium falciparum dihydroorotate dehydrogenase Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_127289 All targets in OG5_127289
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma brucei gambiense dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma cruzi dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) Get druggable targets OG5_127289 All targets in OG5_127289
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 Get druggable targets OG5_127289 All targets in OG5_127289
Leishmania infantum dihydroorotate dehydrogenase;with=GeneDB:LmjF16.0530 Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma cruzi dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Babesia bovis dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Plasmodium yoelii dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_127289 All targets in OG5_127289
Candida albicans likely dihydroorotate oxidase similar to S. pombe ura3 (SPAC57A10.12c) and to S. cerevisiae URA1 (YKL216W) involved in pyrimidin Get druggable targets OG5_127289 All targets in OG5_127289
Candida albicans likely dihydroorotate oxidase similar to S. pombe ura3 (SPAC57A10.12c) and to S. cerevisiae URA1 (YKL216W) involved in pyrimidin Get druggable targets OG5_127289 All targets in OG5_127289
Leishmania braziliensis dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Schistosoma japonicum ko:K00226 dihydroorotate oxidase [EC1.3.3.1], putative Get druggable targets OG5_127289 All targets in OG5_127289
Plasmodium knowlesi dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Leishmania mexicana dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma congolense dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Neospora caninum dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Schistosoma mansoni dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Theileria parva dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Leishmania donovani dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Plasmodium berghei dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 Get druggable targets OG5_127289 All targets in OG5_127289
Leishmania major dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative Get druggable targets OG5_127289 All targets in OG5_127289
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD Get druggable targets OG5_127289 All targets in OG5_127289
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
Trichomonas vaginalis aldo-keto reductase, putative 0.0135 0.5939 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0135 0.5939 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.2429 0.4089
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0135 0.5939 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0135 0.5939 0.5939
Trypanosoma cruzi aldo/keto reductase, putative 0.0135 0.5939 0.5939
Schistosoma mansoni dihydroorotate dehydrogenase 0.02 1 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.02 1 0.5
Leishmania major prostaglandin f synthase, putative 0.0135 0.5939 0.5939
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0135 0.5939 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0135 0.5939 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0135 0.5939 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0135 0.5939 0.5939
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0135 0.5939 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.2429 0.4089
Trichomonas vaginalis aldo-keto reductase, putative 0.0135 0.5939 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0078 0.2429 0.4089
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0135 0.5939 1
Echinococcus granulosus aldehyde reductase 0.0096 0.3517 0.5922
Echinococcus multilocularis aldo keto reductase 0.0135 0.5939 1
Loa Loa (eye worm) oxidoreductase 0.0135 0.5939 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0078 0.2429 0.2429
Giardia lamblia Aldose reductase 0.0135 0.5939 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0135 0.5939 1
Echinococcus multilocularis aldo keto reductase 0.0135 0.5939 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.02 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0078 0.2429 0.4089
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0135 0.5939 1
Loa Loa (eye worm) oxidoreductase 0.0135 0.5939 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0135 0.5939 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0135 0.5939 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0135 0.5939 1
Trypanosoma cruzi aldo-keto reductase 0.0135 0.5939 0.5939
Loa Loa (eye worm) hypothetical protein 0.0135 0.5939 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.02 1 1
Onchocerca volvulus 0.0135 0.5939 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0135 0.5939 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0078 0.2429 0.4089
Entamoeba histolytica aldose reductase, putative 0.0135 0.5939 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0135 0.5939 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0135 0.5939 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0078 0.2429 0.4089
Onchocerca volvulus 0.0135 0.5939 1
Onchocerca volvulus 0.0135 0.5939 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0135 0.5939 1
Loa Loa (eye worm) oxidoreductase 0.0135 0.5939 1
Echinococcus granulosus aldo keto reductase 0.0135 0.5939 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.2429 0.4089
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.02 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0096 0.3517 0.3517
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.02 1 1
Echinococcus granulosus aldo keto reductase 0.0135 0.5939 1
Onchocerca volvulus 0.0135 0.5939 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.02 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0135 0.5939 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0135 0.5939 1
Echinococcus granulosus hypothetical protein 0.0135 0.5939 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0135 0.5939 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0135 0.5939 1
Leishmania major dihydroorotate dehydrogenase 0.02 1 1
Entamoeba histolytica aldose reductase, putative 0.0135 0.5939 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0135 0.5939 1
Schistosoma mansoni aldo-keto reductase 0.0135 0.5939 0.5939
Echinococcus multilocularis aldo keto reductase 0.0135 0.5939 1
Onchocerca volvulus 0.0135 0.5939 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.02 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0135 0.5939 0.5939
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0135 0.5939 1
Giardia lamblia Aldose reductase 0.0135 0.5939 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0135 0.5939 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.2429 0.4089
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0078 0.2429 0.2429
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0135 0.5939 1
Leishmania major aldo-keto reductase-like protein 0.0135 0.5939 0.5939
Trichomonas vaginalis aldo/keto reductase, putative 0.0135 0.5939 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.02 1 1
Echinococcus multilocularis aldehyde reductase 0.0096 0.3517 0.5922
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0135 0.5939 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0135 0.5939 0.5939
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0135 0.5939 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0135 0.5939 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0078 0.2429 0.4089
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.02 1 1
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0078 0.2429 0.4089
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0135 0.5939 1
Echinococcus granulosus aldo keto reductase 0.0135 0.5939 1
Mycobacterium ulcerans oxidoreductase 0.0135 0.5939 0.5939
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0135 0.5939 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0135 0.5939 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0135 0.5939 1
Onchocerca volvulus 0.0135 0.5939 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.02 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0135 0.5939 1
Trypanosoma brucei aldo-keto reductase, putative 0.0135 0.5939 0.5939
Trypanosoma brucei prostaglandin f synthase 0.0135 0.5939 0.5939
Loa Loa (eye worm) oxidoreductase 0.0135 0.5939 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0135 0.5939 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.02 1 1
Loa Loa (eye worm) oxidoreductase 0.0135 0.5939 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0135 0.5939 0.5939
Schistosoma mansoni aldo-keto reductase 0.0135 0.5939 0.5939
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0135 0.5939 0.5939
Toxoplasma gondii aldose reductase, putative 0.0135 0.5939 0.5939
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.02 1 1
Echinococcus multilocularis aldo keto reductase 0.0135 0.5939 1
Schistosoma mansoni pol-related 0.0135 0.5939 0.5939
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.2429 0.4089
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0135 0.5939 0.5939
Trichomonas vaginalis aldo-keto reductase, putative 0.0135 0.5939 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0135 0.5939 0.5939
Trichomonas vaginalis aldo-keto reductase, putative 0.0135 0.5939 1
Entamoeba histolytica aldose reductase, putative 0.0135 0.5939 1

Activities

Activity type Activity value Assay description Source Reference
logCC50 (ADMET) = 0.66 Cytotoxicity against human HeLa cells ChEMBL. 17665898
logIC50 (functional) = -1.31 Antiviral activity against HRV2 in HeLa cells by CPE assay ChEMBL. 17665898
logSI (functional) = 1.97 Selectivity index, ratio of CC50 for HeLa cells to IC50 for HRV2 ChEMBL. 17665898

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

1 literature reference was collected for this gene.

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