Detailed information for compound 348648

Basic information

Technical information
  • TDR Targets ID: 348648
  • Name: ethyl 2-(butylsulfonylcarbamoylamino)-4,5,6,7 -tetrahydro-1-benzothiophene-3-carboxylate
  • MW: 388.502 | Formula: C16H24N2O5S2
  • H donors: 2 H acceptors: 4 LogP: 3.76 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCS(=O)(=O)NC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2
  • InChi: 1S/C16H24N2O5S2/c1-3-5-10-25(21,22)18-16(20)17-14-13(15(19)23-4-2)11-8-6-7-9-12(11)24-14/h3-10H2,1-2H3,(H2,17,18,20)
  • InChiKey: GJIVBQZMGXPSHL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 2-(butylsulfonylcarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
  • 2-[[(butylsulfonylamino)-oxomethyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
  • 2-(butylsulfonylcarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
  • Benzo[b]thiophene-3-carboxylic acid, 2-[[[(butylsulfonyl)amino]carbonyl]amino]-4,5,6,7-tetrahydro-, ethyl ester
  • AIDS-345578
  • AIDS345578

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
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 multilocularis ATP dependent DNA helicase PIF1 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
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 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
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
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, 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
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 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
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 brucei DNA repair and recombination helicase protein PIF6 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
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, 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
Schistosoma mansoni hypothetical protein 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
Trypanosoma congolense 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
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 donovani PIF1 helicase-like protein, 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
Leishmania donovani PIF1 helicase-like protein, 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
Candida albicans similar to PIF1 DNA 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
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
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
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) nuclear hormone receptor family member nhr-41 0.0031 0 0.5
Brugia malayi nuclear hormone receptor 0.0031 0 0.5
Onchocerca volvulus 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0031 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0034 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0031 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0034 1 0.5
Giardia lamblia Rrm3p helicase 0.0034 1 0.5
Brugia malayi ecdysteroid receptor 0.0031 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0031 0 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0034 1 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0034 1 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0031 0 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0031 0 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0034 1 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0031 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0031 0 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0034 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0031 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0031 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0031 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0031 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0031 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0031 0 0.5
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0034 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0 0.5
Brugia malayi steroid hormone receptor 0.0031 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0031 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0031 0 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0034 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0031 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0031 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0034 1 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0034 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0 0.5
Schistosoma mansoni hypothetical protein 0.0034 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0031 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0031 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0034 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.9 uM Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase ChEMBL. 16260131
IC50 (binding) = 4.9 uM Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.