Detailed information for compound 1208290

Basic information

Technical information
  • TDR Targets ID: 1208290
  • Name: N-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-p ropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamid e
  • MW: 399.488 | Formula: C15H21N5O4S2
  • H donors: 2 H acceptors: 6 LogP: 1.13 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1c(SCC(=O)Nc2ccc(cc2)S(=O)(=O)N(C)C)nnc1O
  • InChi: 1S/C15H21N5O4S2/c1-4-9-20-14(22)17-18-15(20)25-10-13(21)16-11-5-7-12(8-6-11)26(23,24)19(2)3/h5-8H,4,9-10H2,1-3H3,(H,16,21)(H,17,22)
  • InChiKey: KABSKPYXGVJMIN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)thio]acetamide
  • N-[4-(dimethylsulfamoyl)phenyl]-2-[(5-keto-4-propyl-1H-1,2,4-triazol-3-yl)thio]acetamide
  • N-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamide
  • MLS000760394
  • SMR000369656
  • T5218068

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0035 0.0128
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0035 0.0128
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0903 0.3261
Onchocerca volvulus 0.0033 0.0903 0.0871
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0426 1
Plasmodium vivax SET domain protein, putative 0.0033 0.0903 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0855 0.3087
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0035 0.0128
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0 0.5
Brugia malayi hypothetical protein 0.008 0.2769 0.3141
Loa Loa (eye worm) hypothetical protein 0.0033 0.0903 0.0997
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.008 0.2769 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0426 1
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0035 0.0128
Brugia malayi Pre-SET motif family protein 0.0229 0.8737 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0903 0.3261
Entamoeba histolytica hypothetical protein 0.008 0.2769 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0035 0.0128
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0035 0.0128
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0035 0.0128
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0035 0.0128
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0903 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0426 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0903 0.3261
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0903 0.3261
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0035 0.0128
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0426 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0035 0.0128
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0035 0.0128
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0035 0.0128
Entamoeba histolytica hypothetical protein 0.008 0.2769 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0229 0.8737 1
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0035 0.0128
Schistosoma mansoni coup transcription factor 0.0011 0.0035 0.0128
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0426 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0426 0.1538
Schistosoma mansoni hypothetical protein 0.008 0.2769 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0426 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0903 0.3261
Entamoeba histolytica hypothetical protein 0.008 0.2769 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0426 0.0426
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0903 0.3261
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0035 0.0128
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0035 0.0128
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0035 0.0128
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0426 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0035 0.0128
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.008 0.2769 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0426 0.0426
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0035 0.0128
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0035 0.0128
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0035 0.0128
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0035 0.0128
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0035 0.0128
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0035 0.0128
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0035 0.0128
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0426 0.1538
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0035 0.0128
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0426 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0035 0.0128
Entamoeba histolytica hypothetical protein 0.008 0.2769 1
Schistosoma mansoni transcription factor LCR-F1 0.008 0.2769 1
Schistosoma mansoni ap endonuclease 0.0021 0.0426 0.1538
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0426 0.0449
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0035 0.0128
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0426 0.5
Trichomonas vaginalis set domain proteins, putative 0.0261 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0903 0.3261
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0035 0.0128
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0426 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0035 0.0128
Schistosoma mansoni ap endonuclease 0.0021 0.0426 0.1538
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0426 0.0449
Brugia malayi Pre-SET motif family protein 0.0033 0.0903 0.0997
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0035 0.0128

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 0.0794 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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