Detailed information for compound 415090

Basic information

Technical information
  • TDR Targets ID: 415090
  • Name: ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphth alen-2-yl]sulfanylacetate
  • MW: 333.402 | Formula: C17H19NO4S
  • H donors: 1 H acceptors: 3 LogP: 3.45 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CSC1=C(NC(C)C)C(=O)c2c(C1=O)cccc2
  • InChi: 1S/C17H19NO4S/c1-4-22-13(19)9-23-17-14(18-10(2)3)15(20)11-7-5-6-8-12(11)16(17)21/h5-8,10,18H,4,9H2,1-3H3
  • InChiKey: NNVZADXNJPLYOE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[[3-(isopropylamino)-1,4-dioxo-2-naphthyl]sulfanyl]acetate
  • 2-[[3-(isopropylamino)-1,4-dioxo-2-naphthyl]thio]acetic acid ethyl ester
  • ethyl 2-[1,4-dioxo-3-(propan-2-ylamino)naphthalen-2-yl]sulfanylethanoate
  • 2-[[3-(isopropylamino)-1,4-diketo-2-naphthyl]thio]acetic acid ethyl ester
  • AIDS-439527
  • AIDS439527
  • Acetic acid, [[1,4-dihydro-3-[(1-methylethyl)amino]-1,4-dioxo-2-naphthalenyl]thio]-, ethyl ester

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
Plasmodium falciparum macrophage migration inhibitory factor 0.3669 1 1
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.1565 0.4226 0.4226
Loa Loa (eye worm) 6-phosphofructokinase 0.0105 0.022 0.022
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0028 0.0009 0.0009
Leishmania major macrophage migration inhibitory factor-like protein 0.3669 1 1
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0009 0.0009
Loa Loa (eye worm) hypothetical protein 0.0307 0.0774 0.0774
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0009 0.0009
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0028 0.0009 0.5
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0028 0.0009 0.0009
Trichomonas vaginalis phosphofructokinase, putative 0.0105 0.022 0.022
Brugia malayi phosphofructokinase 0.0105 0.022 0.022
Entamoeba histolytica phosphofructokinase, putative 0.0105 0.022 0.022
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0009 0.0009
Loa Loa (eye worm) phosphofructokinase 0.0105 0.022 0.022
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0105 0.022 0.206
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0009 0.0009
Leishmania major C-8 sterol isomerase-like protein 0.0414 0.1067 0.1067
Entamoeba histolytica phosphofructokinase, putative 0.0105 0.022 0.022
Giardia lamblia Macrophage migration inhibitory factor 0.3669 1 1
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0105 0.022 0.5
Schistosoma mansoni 6-phosphofructokinase 0.0105 0.022 0.5
Loa Loa (eye worm) hypothetical protein 0.0212 0.0511 0.0511
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0105 0.022 1
Toxoplasma gondii phosphofructokinase PFKII 0.0028 0.0009 0.0009
Trichomonas vaginalis phosphofructokinase, putative 0.0105 0.022 0.022
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0028 0.0009 0.0009
Toxoplasma gondii 6-phosphofructokinase 0.0028 0.0009 0.0009
Echinococcus granulosus 6 phosphofructokinase 0.0105 0.022 1
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0028 0.0009 0.0009
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.1565 0.4226 0.4226
Plasmodium vivax 6-phosphofructokinase, putative 0.0028 0.0009 0.0009
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0028 0.0009 0.0009
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0105 0.022 0.206
Loa Loa (eye worm) macrophage migration inhibitory factor 0.3669 1 1
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0028 0.0009 0.0009
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.3669 1 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0105 0.022 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0105 0.022 0.022
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0009 0.0009
Echinococcus multilocularis 6 phosphofructokinase 0.0105 0.022 1
Onchocerca volvulus 0.054 0.1412 0.5
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0028 0.0009 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0028 0.0009 0.0009
Loa Loa (eye worm) hypothetical protein 0.0414 0.1067 0.1067
Trichomonas vaginalis phosphofructokinase, putative 0.0105 0.022 0.022
Brugia malayi 6-phosphofructokinase 0.0105 0.022 0.022
Trichomonas vaginalis phosphofructokinase, putative 0.0105 0.022 0.022
Schistosoma mansoni 6-phosphofructokinase 0.0105 0.022 0.5
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.3669 1 1
Trichomonas vaginalis conserved hypothetical protein 0.3669 1 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0414 0.1067 0.1067
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.3669 1 1
Leishmania major ATP-dependent phosphofructokinase 0.0105 0.022 0.022
Plasmodium vivax macrophage migration inhibitory factor, putative 0.3669 1 1
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0105 0.022 0.5
Brugia malayi 6-phosphofructokinase 0.0105 0.022 0.022
Loa Loa (eye worm) 6-phosphofructokinase 0.0105 0.022 0.022
Leishmania major macrophage migration inhibitory factor-like protein 0.3669 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0414 0.1067 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0028 0.0009 0.0009
Brugia malayi hypothetical protein 0.0118 0.0254 0.0254
Trypanosoma brucei C-8 sterol isomerase, putative 0.0414 0.1067 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.8 ug ml-1 Antifungal activity against Trichophyton mentagrophytes by broth microdilution technique ChEMBL. 16949283
IC50 (functional) = 11.28 ug ml-1 Antifungal activity against Cryptococcus neoformans by broth microdilution technique ChEMBL. 16949283
IC50 (functional) = 11.28 ug ml-1 Antifungal activity against Cryptococcus neoformans by broth microdilution technique ChEMBL. 16949283
IC50 (functional) = 18.46 ug ml-1 Antibacterial activity against Staphylococcus aureus by broth microdilution technique ChEMBL. 16949283
IC50 (functional) = 20.64 ug ml-1 Antibacterial activity against Streptococcus faecalis by broth microdilution technique ChEMBL. 16949283
IC50 (functional) = 23.24 ug ml-1 Antifungal activity against Candida parapsilosis ATCC 22019 by broth microdilution technique ChEMBL. 16949283
IC50 (functional) = 24.98 ug ml-1 Antibacterial activity against Escherichia coli by broth microdilution technique ChEMBL. 16949283
IC50 (functional) = 24.98 ug ml-1 Antibacterial activity against Escherichia coli by broth microdilution technique ChEMBL. 16949283
IC50 (functional) = 35.92 ug ml-1 Antibacterial activity against Pseudomonas aeruginosa by broth microdilution technique ChEMBL. 16949283
IC50 (functional) = 38.58 ug ml-1 Antifungal activity against Sporothrix schenckii by broth microdilution technique ChEMBL. 16949283
IC50 (functional) = 44.28 ug ml-1 Antifungal activity against Candida albicans by broth microdilution technique ChEMBL. 16949283
IC50 (functional) = 44.28 ug ml-1 Antifungal activity against Candida albicans by broth microdilution technique ChEMBL. 16949283
IC50 (functional) = 44.94 ug ml-1 Antifungal activity against Aspergillus fumigatus by broth microdilution technique ChEMBL. 16949283
IC50 (functional) = 46.88 ug ml-1 Antibacterial activity against Klebsiella pneumoniae by broth microdilution technique ChEMBL. 16949283
MIC (functional) = 12.5 ug ml-1 Antibacterial activity against Staphylococcus aureus by broth microdilution technique ChEMBL. 16949283
MIC (functional) = 12.5 ug ml-1 Antifungal activity against Cryptococcus neoformans by broth microdilution technique ChEMBL. 16949283
MIC (functional) = 12.5 ug ml-1 Antifungal activity against Trichophyton mentagrophytes by broth microdilution technique ChEMBL. 16949283
MIC (functional) = 12.5 ug ml-1 Antifungal activity against Cryptococcus neoformans by broth microdilution technique ChEMBL. 16949283
MIC (functional) = 25 ug ml-1 Antibacterial activity against Streptococcus faecalis by broth microdilution technique ChEMBL. 16949283
MIC (functional) = 25 ug ml-1 Antibacterial activity against Escherichia coli by broth microdilution technique ChEMBL. 16949283
MIC (functional) = 25 ug ml-1 Antifungal activity against Candida parapsilosis ATCC 22019 by broth microdilution technique ChEMBL. 16949283
MIC (functional) = 25 ug ml-1 Antibacterial activity against Escherichia coli by broth microdilution technique ChEMBL. 16949283
MIC (functional) = 50 ug ml-1 Antibacterial activity against Klebsiella pneumoniae by broth microdilution technique ChEMBL. 16949283
MIC (functional) = 50 ug ml-1 Antibacterial activity against Pseudomonas aeruginosa by broth microdilution technique ChEMBL. 16949283
MIC (functional) = 50 ug ml-1 Antifungal activity against Candida albicans by broth microdilution technique ChEMBL. 16949283
MIC (functional) = 50 ug ml-1 Antifungal activity against Aspergillus fumigatus by broth microdilution technique ChEMBL. 16949283
MIC (functional) = 50 ug ml-1 Antifungal activity against Sporothrix schenckii by broth microdilution technique ChEMBL. 16949283
MIC (functional) = 50 ug ml-1 Antifungal activity against Candida albicans by broth microdilution technique ChEMBL. 16949283

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Cryptococcus neoformans ChEMBL23 16949283

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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