Detailed information for compound 322105

Basic information

Technical information
  • TDR Targets ID: 322105
  • Name: 3-(dimethylamino)-5-ethyl-6-methyl-4-(thiophe ne-2-carbonyl)-1H-pyridin-2-one
  • MW: 290.381 | Formula: C15H18N2O2S
  • H donors: 1 H acceptors: 3 LogP: 3.51 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1c(C)nc(c(c1C(=O)c1cccs1)N(C)C)O
  • InChi: 1S/C15H18N2O2S/c1-5-10-9(2)16-15(19)13(17(3)4)12(10)14(18)11-7-6-8-20-11/h6-8H,5H2,1-4H3,(H,16,19)
  • InChiKey: PZFWWAGZCQGNSK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(dimethylamino)-5-ethyl-6-methyl-4-[oxo(2-thienyl)methyl]-1H-pyridin-2-one
  • 3-(dimethylamino)-5-ethyl-6-methyl-4-thiophen-2-ylcarbonyl-1H-pyridin-2-one
  • 3-(dimethylamino)-5-ethyl-6-methyl-4-(2-thenoyl)-2-pyridone
  • 3-dimethylamino-5-ethyl-6-methyl-4-(thiophene-2-carbonyl)-1H-pyridin-2-one
  • 3-dimethylamino-5-ethyl-6-methyl-4-[oxo-(2-thienyl)methyl]-1H-pyridin-2-one
  • 3-dimethylamino-5-ethyl-6-methyl-4-(thiophene-2-carbonyl)-2-pyridone
  • 3-dimethylamino-5-ethyl-6-methyl-4-thiophen-2-ylcarbonyl-1H-pyridin-2-one
  • 2(1H)-Pyridinone, 3-(dimethylamino)-5-ethyl-6-methyl-4-(2-thienylcarbonyl)-
  • AIDS-109478
  • AIDS109478

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
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0283 0.2887 0.7993
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.0256 0.0178
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0213 0.1851 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0107 0.0256 0.0178
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0328 0.3562 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0107 0.0256 0.0178
Toxoplasma gondii Purine nucleoside phosphorylase 0.0107 0.0256 0.5
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0107 0.0256 0.5
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0107 0.0256 0.5
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0172 0.1232 0.1002
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0259 0.2526 0.6923
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0259 0.2526 0.6923
Toxoplasma gondii phosphorylase family protein 0.0107 0.0256 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.0107 0.0256 0.0061
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0107 0.0256 0.5
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0107 0.0256 0.0256
Mycobacterium leprae probable uridine phosphorylase 0.0758 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0107 0.0256 0.0718
Echinococcus multilocularis uridine phosphorylase 1 0.0758 1 1
Chlamydia trachomatis AMP nucleosidase 0.0107 0.0256 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0107 0.0256 0.0718
Leishmania major methylthioadenosine phosphorylase, putative 0.0107 0.0256 0.5
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0107 0.0256 0.5
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0107 0.0256 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0328 0.3562 0.3433
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0172 0.1232 0.1056
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0328 0.3562 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0107 0.0256 0.0178
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0107 0.0256 0.0178
Treponema pallidum uridine phosphorylase (udp) 0.0107 0.0256 0.5
Leishmania major nucleoside phosphorylase-like protein 0.0107 0.0256 0.5
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0107 0.0256 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0328 0.3562 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0107 0.0256 0.0061
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0127 0.0556 0.107
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0107 0.0256 0.0178
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0107 0.0256 0.0718
Plasmodium falciparum purine nucleoside phosphorylase 0.0107 0.0256 0.5
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.0107 0.0256 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.0107 0.0256 0.0061
Trypanosoma brucei uridine phosphorylase 0.0107 0.0256 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0107 0.0256 0.0178
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0107 0.0256 0.5
Echinococcus granulosus uridine phosphorylase 1 0.0758 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0107 0.0256 0.0178
Treponema pallidum pfs protein (pfs) 0.0107 0.0256 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0107 0.0256 0.0178
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0195 0.1572 0.1403
Schistosoma mansoni uridine phosphorylase 0.0758 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.0256 0.0178
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0107 0.0256 0.0718
Entamoeba histolytica hypothetical protein 0.0107 0.0256 0.0178
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0107 0.0256 0.0178
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0107 0.0256 1
Schistosoma mansoni uridine phosphorylase 0.0758 1 1
Loa Loa (eye worm) uridine phosphorylase 0.0758 1 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0523 0.6475 0.6405
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.0107 0.0256 0.0061
Loa Loa (eye worm) hypothetical protein 0.0156 0.0989 0.0989
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0328 0.3562 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0328 0.3562 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0523 0.6475 0.6383
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0107 0.0256 0.0178
Toxoplasma gondii phosphorylase family protein 0.0107 0.0256 0.5
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0523 0.6475 0.6383
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0172 0.1232 0.1002
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0328 0.3562 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0107 0.0256 0.0178
Mycobacterium tuberculosis Conserved hypothetical protein 0.0107 0.0256 0.5
Brugia malayi MTAP 0.0107 0.0256 0.0061
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0107 0.0256 0.0718
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0103 0.0196 0.055
Mycobacterium tuberculosis Hypothetical protein 0.0107 0.0256 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.0107 0.0256 0.0061
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0107 0.0256 0.0178
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0107 0.0256 0.0178
Entamoeba histolytica hypothetical protein 0.0283 0.2887 0.7993
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0107 0.0256 0.0178
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0315 0.3366 0.9418
Schistosoma mansoni purine nucleoside phosphorylase 0.0107 0.0256 0.0061
Loa Loa (eye worm) phosphatidylinositol 3 0.0478 0.58 0.58
Loa Loa (eye worm) hypothetical protein 0.0172 0.1232 0.1232

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.01 uM Inhibitory activity against wild type HIV-1 LAI cell line ChEMBL. 15481987
IC50 (functional) = 0.31 uM Inhibitory activity against HIV-1 mutant strain 103N ChEMBL. 15481987
IC50 (functional) = 100 uM Inhibitory activity against HIV-1 mutant strain 188L ChEMBL. 15481987
IC50 (functional) = 3981 uM Inhibitory activity against HIV-1 mutant strain 181C ChEMBL. 15481987
Selectivity index (functional) = 6310 uM Selectivity index of cytotoxic activity (CC50) to inhibitory activity (IC50) relative to LAI cell line ChEMBL. 15481987

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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