Detailed information for compound 348795

Basic information

Technical information
  • TDR Targets ID: 348795
  • Name: ethyl 2-(benzenesulfonylcarbamoylamino)-6,6-d imethyl-5,7-dihydro-4H-1-benzothiophene-3-car boxylate
  • MW: 436.545 | Formula: C20H24N2O5S2
  • H donors: 2 H acceptors: 4 LogP: 4.9 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccc2)sc2c1CCC(C2)(C)C
  • InChi: 1S/C20H24N2O5S2/c1-4-27-18(23)16-14-10-11-20(2,3)12-15(14)28-17(16)21-19(24)22-29(25,26)13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H2,21,22,24)
  • InChiKey: RJPWFZALKDEYAR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-benzothiophene-3-carboxylate
  • 2-[[benzenesulfonamido(oxo)methyl]amino]-6,6-dimethyl-5,7-dihydro-4H-benzothiophene-3-carboxylic acid ethyl ester
  • ethyl 6,6-dimethyl-2-(phenylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
  • 2-(besylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-benzothiophene-3-carboxylic acid ethyl ester
  • ethyl 6,6-dimethyl-2-(phenylsulfonylcarbamoylamino)-5,7-dihydro-4H-benzothiophene-3-carboxylate
  • 6,6-dimethyl-2-[[oxo-(phenylsulfonylamino)methyl]amino]-5,7-dihydro-4H-benzothiophene-3-carboxylic acid ethyl ester
  • 6,6-dimethyl-2-(phenylsulfonylcarbamoylamino)-5,7-dihydro-4H-benzothiophene-3-carboxylic acid ethyl ester
  • Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-6,6-dimethyl-2-[[[(phenylsulfonyl)amino]carbonyl]amino]-, ethyl ester
  • AIDS-345583
  • AIDS345583

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Hepatitis C virus Hepatitis C virus NS5B RNA-dependent RNA polymerase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 Get druggable targets OG5_128192 All targets in OG5_128192
Entamoeba histolytica hypothetical protein, conserved Get druggable targets OG5_128192 All targets in OG5_128192
Candida albicans similar to PIF1 DNA helicase Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania donovani PIF1 helicase-like protein, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei gambiense DNA repair and recombination helicase protein PIF1, putative,DNA repair and recombination protein, mitochondrial precursor, puta Get druggable targets OG5_128192 All targets in OG5_128192
Echinococcus multilocularis ATP dependent DNA helicase PIF1 Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Echinococcus granulosus ATP dependent DNA helicase PIF1 Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Candida albicans similar to putative DNA helicase involved in repair and recombination of mitochondrial DNA that also plays a role in (nuclear) c Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania mexicana PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania mexicana PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania braziliensis PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania donovani PIF1 helicase-like protein, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania braziliensis PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Schistosoma japonicum ko:K01529 PIF1 5'-to-3' DNA helicase [EC:3.6.1.-], putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania infantum PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania infantum PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Schistosoma mansoni hypothetical protein Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative Get druggable targets OG5_128192 All targets in OG5_128192
Candida albicans DNA helicase Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma congolense DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Giardia lamblia Rrm3p helicase Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei gambiense DNA repair and recombination helicase protein PIF1, putative,DNA repair and recombination protein, mitochondrial precursor, puta Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma congolense DNA repair and recombination helicase protein PIF6 Get druggable targets OG5_128192 All targets in OG5_128192
Entamoeba histolytica DNA repair and recombination protein, putative Get druggable targets OG5_128192 All targets in OG5_128192
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
Loa Loa (eye worm) hypothetical protein 0.006 0.0355 0.0665
Brugia malayi Nuclear hormone receptor-like 1 0.006 0.0355 0.0665
Mycobacterium ulcerans DNA-3-methyladenine glycosylase I TagA 0.0163 0.1755 0.5
Schistosoma mansoni thyroid hormone receptor 0.006 0.0355 0.0355
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.006 0.0355 0.0665
Brugia malayi Nuclear hormone receptor family member nhr-19 0.006 0.0355 0.0665
Brugia malayi nuclear hormone receptor 0.006 0.0355 0.0665
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.006 0.0355 0.0665
Loa Loa (eye worm) hypothetical protein 0.006 0.0355 0.0665
Brugia malayi Nuclear hormone receptor family member nhr-19 0.006 0.0355 0.0665
Schistosoma mansoni thyroid hormone receptor 0.006 0.0355 0.0355
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0034 0 0.5
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0244 0.2853 0.2853
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.006 0.0355 0.1245
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0034 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.006 0.0355 1
Entamoeba histolytica hypothetical protein, conserved 0.0034 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0034 0 0.5
Onchocerca volvulus 0.006 0.0355 1
Brugia malayi nuclear receptor NHR-88 0.006 0.0355 0.0665
Echinococcus granulosus ecdysone induced protein 78C 0.006 0.0355 0.1245
Loa Loa (eye worm) hypothetical protein 0.006 0.0355 0.0665
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0034 0 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0034 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.006 0.0355 0.0665
Onchocerca volvulus Protein ultraspiracle homolog 0.006 0.0355 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0034 0 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0244 0.2853 1
Mycobacterium tuberculosis Probable DNA-3-methyladenine glycosylase I TagA (tag I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.0081 0.064 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.006 0.0355 0.0355
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.006 0.0355 0.0665
Giardia lamblia Rrm3p helicase 0.0034 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.006 0.0355 0.0355
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0124 0.1223 0.3908
Entamoeba histolytica DNA repair and recombination protein, putative 0.0034 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.006 0.0355 0.0665
Brugia malayi photoreceptor-specific nuclear receptor 0.006 0.0355 0.0665
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0244 0.2853 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.006 0.0355 0.1245
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.006 0.0355 0.1245
Brugia malayi Nuclear hormone receptor family member nhr-31 0.006 0.0355 0.0665
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.006 0.0355 0.0665
Brugia malayi Nuclear hormone receptor family member nhr-41 0.006 0.0355 0.0665
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.006 0.0355 0.1245
Schistosoma mansoni nuclear hormone receptor 0.006 0.0355 0.0355
Echinococcus multilocularis FTZ F1 alpha 0.006 0.0355 0.1245
Schistosoma mansoni steroid hormone receptor ad4bp 0.006 0.0355 0.0355
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.006 0.0355 0.1245
Echinococcus granulosus nuclear receptor 2DBD gamma 0.006 0.0355 0.1245
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.006 0.0355 0.0665
Loa Loa (eye worm) hypothetical protein 0.006 0.0355 0.0665
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.006 0.0355 0.0665
Loa Loa (eye worm) hypothetical protein 0.006 0.0355 0.0665
Mycobacterium leprae PROBABLE DNA-3-METHYLADENINE GLYCOSYLASE I TAGA (TAG I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.0081 0.064 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.006 0.0355 0.0665
Brugia malayi steroid hormone receptor 0.006 0.0355 0.0665
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.006 0.0355 0.0665
Loa Loa (eye worm) steroid hormone receptor 0.006 0.0355 0.0665
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.006 0.0355 0.0665
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.006 0.0355 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.006 0.0355 0.1245
Brugia malayi Nuclear hormone receptor family member nhr-25 0.006 0.0355 0.0665
Schistosoma mansoni Tr4/Tr2 (homologue) 0.006 0.0355 0.0355
Echinococcus granulosus FTZ F1 alpha 0.006 0.0355 0.1245
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.006 0.0355 0.1245
Loa Loa (eye worm) hypothetical protein 0.0244 0.2853 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0355 0.0665
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0244 0.2853 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.006 0.0355 0.0355
Schistosoma mansoni peptidylglycine monooxygenase 0.0244 0.2853 0.2853
Loa Loa (eye worm) hypothetical protein 0.006 0.0355 0.0665
Echinococcus multilocularis ecdysone induced protein 78C 0.006 0.0355 0.1245
Brugia malayi Nuclear hormone receptor family member nhr-3 0.006 0.0355 0.0665
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0244 0.2853 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.006 0.0355 0.1245
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.006 0.0355 0.1245
Schistosoma mansoni dopamine-beta-monooxygenase 0.0461 0.581 0.581
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.006 0.0355 0.1245
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.006 0.0355 0.0355
Loa Loa (eye worm) hypothetical protein 0.006 0.0355 0.0665
Brugia malayi Steroid receptor seven-up type 2 0.006 0.0355 0.0665
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0163 0.1755 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.006 0.0355 0.0665
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0163 0.1755 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.006 0.0355 0.1245
Schistosoma mansoni coup transcription factor 0.006 0.0355 0.0355
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.012 0.1174 0.3724
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.006 0.0355 0.0355
Brugia malayi Nuclear hormone receptor family member nhr-1 0.006 0.0355 0.0665
Brugia malayi ecdysteroid receptor 0.006 0.0355 0.0665
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0034 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.006 0.0355 0.1245
Echinococcus granulosus retinoic acid receptor rxr beta a 0.006 0.0355 0.1245
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.006 0.0355 0.0355
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.006 0.0355 0.0665
Schistosoma mansoni RAR-like nuclear receptor 0.006 0.0355 0.0355
Loa Loa (eye worm) hypothetical protein 0.0244 0.2853 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.09 uM Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase ChEMBL. 16260131
IC50 (binding) = 0.09 uM Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase ChEMBL. 16260131
IC50 (binding) = 0.2 uM Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase ChEMBL. 16260131
IC50 (binding) = 0.2 uM Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase ChEMBL. 16260131
permeability (ADMET) > 30 nM/s Permeability across Caco2 cell membrane ChEMBL. 16260131
permeability (ADMET) > 30 nM/s Permeability across Caco2 cell membrane ChEMBL. 16260131

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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