Detailed information for compound 1449077

Basic information

Technical information
  • TDR Targets ID: 1449077
  • Name: 2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetr ahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]su lfanyl]acetic acid
  • MW: 400.514 | Formula: C20H20N2O3S2
  • H donors: 1 H acceptors: 3 LogP: 4.94 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CSc1nc2sc3c(c2c(=O)n1c1cc(C)ccc1C)CCCC3
  • InChi: 1S/C20H20N2O3S2/c1-11-7-8-12(2)14(9-11)22-19(25)17-13-5-3-4-6-15(13)27-18(17)21-20(22)26-10-16(23)24/h7-9H,3-6,10H2,1-2H3,(H,23,24)
  • InChiKey: MKDHZCCPXBLFHL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
  • 2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]thio]acetic acid
  • 2-[[3-(2,5-dimethylphenyl)-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]thio]acetic acid
  • 2-[[3-(2,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]ethanoic acid
  • T5389356

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0075 0.0685 0.0685
Loa Loa (eye worm) hypothetical protein 0.0075 0.0685 0.075
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0075 0.0685 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0685 0.075
Brugia malayi cDNA sequence BC016226 0.0075 0.0685 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0282 0.0309
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase 0.0075 0.0685 0.0615
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0132 0.0144
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0075 0.0685 1
Schistosoma mansoni ap endonuclease 0.0021 0.0132 0.0144
Leishmania major hypothetical protein, conserved 0.0075 0.0685 1
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0075 0.0685 1
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0075 0.0685 1
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0075 0.0685 1
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.0039 0.0039
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0132 0.5
Leishmania major hypothetical protein, conserved 0.0075 0.0685 1
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0075 0.0685 1
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0895 0.9133 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0075 0.0685 1
Schistosoma mansoni fad oxidoreductase 0.0075 0.0685 0.075
Schistosoma mansoni ap endonuclease 0.0021 0.0132 0.0144
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.082 0.8365 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0075 0.0685 1
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0075 0.0685 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0132 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0041 0.0338 0.0338
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0041 0.0338 0.4937
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.0039 0.0565
Loa Loa (eye worm) hypothetical protein 0.0075 0.0685 0.075
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0132 0.0132
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0041 0.0338 0.037
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0075 0.0685 1
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0039 0.0042
Mycobacterium tuberculosis Possible thiamine biosynthesis oxidoreductase ThiO 0.0075 0.0685 0.0672
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.0039 0.0039
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0041 0.0338 0.4937
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.0377 0.0413
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0075 0.0685 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.0377 0.0413
Schistosoma mansoni fad oxidoreductase 0.0075 0.0685 0.075
Mycobacterium ulcerans thiamine biosynthesis oxidoreductase ThiO 0.0075 0.0685 0.0615
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0132 0.4237
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0075 0.0685 1
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0075 0.0685 1
Loa Loa (eye worm) hypothetical protein 0.0895 0.9133 1
Echinococcus granulosus voltage gated potassium channel 0.0012 0.0039 0.0565
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0075 0.0685 0.0615
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0075 0.0685 0.5
Onchocerca volvulus Putative fad oxidoreductase 0.0075 0.0685 0.5
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0075 0.0685 0.075
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0039 0.0042
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0132 0.4237
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0075 0.0685 1
Schistosoma mansoni NAD dehydrogenase 0.0075 0.0685 0.075
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0075 0.0685 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.0039 0.0565
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0132 0.192
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0075 0.0685 1
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0075 0.0685 0.075
Schistosoma mansoni d-amino acid oxidase 0.0895 0.9133 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0039 0.0042
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0075 0.0685 0.075
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0038 0.031 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0038 0.031 1
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0075 0.0685 1
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0075 0.0685 0.0685
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0895 0.9133 1
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase GlpD2 0.0075 0.0685 0.0615
Chlamydia trachomatis D-amino acid dehydrogenase 0.0075 0.0685 0.5
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0075 0.0685 1
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0075 0.0685 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0075 0.0685 1
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0132 0.192
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0075 0.0685 1
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0075 0.0685 1
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0075 0.0685 1
Brugia malayi RE18450p 0.0075 0.0685 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0075 0.0685 1
Toxoplasma gondii hypothetical protein 0.0075 0.0685 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.8024 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: qHTS assay of beta-arrestin-biased ligands of beta2-adrenergic receptor: Hit Validation with GloSensor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485386] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS assay of beta-arrestin-biased ligands of beta2-adrenergic receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID485386, AID504448, AID504454, AID504459] ChEMBL. No reference

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

No literature references available for this target.

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