Detailed information for compound 439371

Basic information

Technical information
  • TDR Targets ID: 439371
  • Name: 4-(3,5-dimethylphenoxy)-5-ethyl-3-methoxy-6-m ethyl-1H-pyridin-2-one
  • MW: 287.354 | Formula: C17H21NO3
  • H donors: 1 H acceptors: 1 LogP: 3.09 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1c(C)[nH]c(=O)c(c1Oc1cc(C)cc(c1)C)OC
  • InChi: 1S/C17H21NO3/c1-6-14-12(4)18-17(19)16(20-5)15(14)21-13-8-10(2)7-11(3)9-13/h7-9H,6H2,1-5H3,(H,18,19)
  • InChiKey: IZCBIOPMXKDKJP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(3,5-dimethylphenoxy)-5-ethyl-3-methoxy-6-methyl-2-pyridone
  • AIDS446158
  • 4-(3,5-Dimethyl-phenoxy)-5-ethyl-6-methyl-3-methoxy-1H-pyridin-2-one
  • AIDS-446158

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni alpha-l-fucosidase 0.0459 0.2974 0.8953
Trichomonas vaginalis glucosylceramidase, putative 0.1322 1 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0201 0.088 0.0607
Brugia malayi Alpha-L-fucosidase family protein 0.0459 0.2974 0.2764
Echinococcus granulosus neutral alpha glucosidase AB 0.0185 0.0746 0.1364
Trichomonas vaginalis maltase-glucoamylase, putative 0.0185 0.0746 0.0469
Schistosoma mansoni alpha-glucosidase 0.0471 0.3075 0.9258
Trichomonas vaginalis glucosylceramidase, putative 0.1322 1 1
Echinococcus multilocularis ceramide glucosyltransferase 0.0501 0.3322 0.9087
Echinococcus granulosus fucosidase alpha L 1 tissue 0.0459 0.2974 0.8045
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0201 0.088 0.0607
Trichomonas vaginalis alpha-glucosidase, putative 0.0185 0.0746 0.0469
Trichomonas vaginalis glucosylceramidase, putative 0.0954 0.7007 0.6918
Trichomonas vaginalis glucosylceramidase, putative 0.1322 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0185 0.0746 0.0469
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.1322 1 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0185 0.0746 0.1364
Trichomonas vaginalis glucosylceramidase, putative 0.0954 0.7007 0.6918
Trichomonas vaginalis glucosylceramidase, putative 0.0954 0.7007 0.6918
Trichomonas vaginalis glucosylceramidase, putative 0.0874 0.6349 0.624
Schistosoma mansoni ceramide glucosyltransferase 0.0501 0.3322 1
Trichomonas vaginalis glucosylceramidase, putative 0.0874 0.6349 0.624
Trypanosoma cruzi hypothetical protein, conserved 0.0185 0.0746 0.5
Brugia malayi Ceramide glucosyltransferase 0.0501 0.3322 0.3122
Trichomonas vaginalis glucosylceramidase, putative 0.1322 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0185 0.0746 0.5
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0459 0.2974 0.8045
Trichomonas vaginalis alpha-glucosidase, putative 0.0185 0.0746 0.0469
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0185 0.0746 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0539 0.3627 1
Loa Loa (eye worm) hypothetical protein 0.0278 0.1505 0.1251
Brugia malayi Glycosyl hydrolases family 31 protein 0.0185 0.0746 0.0469
Trichomonas vaginalis glucosylceramidase, putative 0.0954 0.7007 0.6918
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.0501 0.3322 0.0627
Brugia malayi Glycosyl hydrolases family 31 protein 0.0539 0.3627 0.3436
Schistosoma mansoni hypothetical protein 0.0165 0.059 0.1775
Trichomonas vaginalis glycoside hydrolases, putative 0.0131 0.0306 0.0016
Schistosoma mansoni alpha glucosidase 0.0185 0.0746 0.2245
Trichomonas vaginalis glucosylceramidase, putative 0.0954 0.7007 0.6918
Echinococcus granulosus ceramide glucosyltransferase 0.0501 0.3322 0.9087
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0185 0.0746 0.0469
Echinococcus multilocularis lysosomal alpha glucosidase 0.0539 0.3627 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0185 0.0746 0.0469
Loa Loa (eye worm) hypothetical protein 0.0278 0.1505 0.1251
Trichomonas vaginalis glucosylceramidase, putative 0.1322 1 1
Schistosoma mansoni beta-galactosidase 0.0278 0.1505 0.4531
Leishmania major alpha glucosidase II subunit, putative 0.0185 0.0746 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0154 0.0498 0.4554
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0539 0.3627 0.3436
Echinococcus granulosus beta galactosidase 0.0278 0.1505 0.3641
Loa Loa (eye worm) ceramide glucosyltransferase 0.0501 0.3322 0.3122
Echinococcus granulosus lysosomal alpha glucosidase 0.0539 0.3627 1
Trichomonas vaginalis glucosylceramidase, putative 0.1322 1 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0154 0.0498 0.0213
Onchocerca volvulus Glucosylceramidase homolog 0.0954 0.7007 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0185 0.0746 1
Trypanosoma brucei glucosidase, putative 0.0185 0.0746 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0185 0.0746 0.0469
Echinococcus multilocularis beta galactosidase 0.0278 0.1505 0.3641
Trichomonas vaginalis beta-glucosidase, putative 0.0131 0.0306 0.0016
Loa Loa (eye worm) alpha-L-fucosidase 0.0459 0.2974 0.2764
Trichomonas vaginalis glucosylceramidase, putative 0.0954 0.7007 0.6918
Schistosoma mansoni ceramide glucosyltransferase 0.0501 0.3322 1
Trichomonas vaginalis glucosylceramidase, putative 0.0954 0.7007 0.6918
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0185 0.0746 0.0469
Mycobacterium ulcerans alpha-L-fucosidase 0.0459 0.2974 0.5
Schistosoma mansoni alpha-glucosidase 0.0471 0.3075 0.9258
Giardia lamblia Ceramide glucosyltransferase 0.0227 0.1093 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0185 0.0746 0.0469

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.5 nM Antiviral acativity against HIV1 LAI assessed as inhibition of viral-induced cytopathicity in MT4 cells by MTT method ChEMBL. 17157017
IC50 (functional) = 31.6 nM Antiviral activity against HIV1 RT 100I mutant assessed as inhibition of viral-induced cytopathicity in MT4 cells by MTT method ChEMBL. 17157017
IC50 (functional) = 79.4 nM Antiviral activity against HIV1 with RT 103N mutant assessed as inhibition of viral-induced cytopathicity in MT4 cells by MTT method ChEMBL. 17157017
IC50 (functional) = 158 nM Antiviral activity against HIV1 RT 181C mutant assessed as inhibition of viral-induced cytopathicity in MT4 cells by MTT method ChEMBL. 17157017
IC50 (functional) = 316 nM Antiviral activity against HIV1 RT 100I/103N mutant assessed as inhibition of viral-induced cytopathicity in MT4 cells by MTT method ChEMBL. 17157017
IC50 (functional) = 501 nM Antiviral activity against HIV1 RT 103N/181C mutant assessed as inhibition of viral-induced cytopathicity in MT4 cells by MTT method ChEMBL. 17157017
IC50 (functional) = 794 nM Antiviral activity against HIV1 RT 188L mutant assessed as inhibition of viral-induced cytopathicity in MT4 cells by MTT method ChEMBL. 17157017
Ratio CC50/IC50 (functional) = 39811 Selectivity index, ratio of CC50 for MT4 cells to IC50 for HIV1 LAI ChEMBL. 17157017

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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