Detailed information for compound 348752

Basic information

Technical information
  • TDR Targets ID: 348752
  • Name: ethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcar bamoylamino)-5,7-dihydro-4H-1-benzothiophene- 3-carboxylate
  • MW: 437.533 | Formula: C19H23N3O5S2
  • H donors: 2 H acceptors: 5 LogP: 4.16 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccn2)sc2c1CCC(C2)(C)C
  • InChi: 1S/C19H23N3O5S2/c1-4-27-17(23)15-12-8-9-19(2,3)11-13(12)28-16(15)21-18(24)22-29(25,26)14-7-5-6-10-20-14/h5-7,10H,4,8-9,11H2,1-3H3,(H2,21,22,24)
  • InChiKey: RDKRQOKUYFGGDU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 6,6-dimethyl-2-(2-pyridylsulfonylcarbamoylamino)-5,7-dihydro-4H-benzothiophene-3-carboxylate
  • 6,6-dimethyl-2-[[oxo-(2-pyridylsulfonylamino)methyl]amino]-5,7-dihydro-4H-benzothiophene-3-carboxylic acid ethyl ester
  • 6,6-dimethyl-2-(2-pyridylsulfonylcarbamoylamino)-5,7-dihydro-4H-benzothiophene-3-carboxylic acid ethyl ester
  • AIDS-345600
  • AIDS345600
  • Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-6,6-dimethyl-2-[[[(2-pyridinylsulfonyl)amino]carbonyl]amino]-, ethyl ester

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 PIF7 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
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
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 donovani PIF1 helicase-like protein, 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
Entamoeba histolytica DNA repair and recombination protein, 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 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
Echinococcus multilocularis ATP dependent DNA helicase PIF1 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 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 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 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 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 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
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 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
Trichomonas vaginalis conserved hypothetical protein 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
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 congolense DNA repair and recombination helicase protein PIF6 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
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
Leishmania major dihydrofolate reductase-thymidylate synthase 0.5194 0.5295 0.5
Onchocerca volvulus 0.1324 0.0805 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.925 1 1
Brugia malayi thymidylate synthase 0.1324 0.0805 0.0805
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.5194 0.5295 0.5
Trichomonas vaginalis conserved hypothetical protein 0.063 0 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.5194 0.5295 0.5
Echinococcus granulosus dihydrofolate reductase 0.925 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.925 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.5194 0.5295 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.925 1 1
Schistosoma mansoni dihydrofolate reductase 0.925 1 1
Chlamydia trachomatis dihydrofolate reductase 0.925 1 0.5
Echinococcus multilocularis dihydrofolate reductase 0.925 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.5194 0.5295 0.5
Brugia malayi Dihydrofolate reductase 0.925 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1324 0.0805 0.0805
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.5194 0.5295 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.925 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.04 uM Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase ChEMBL. 16260131
IC50 (binding) = 0.04 uM Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase ChEMBL. 16260131
IC50 (binding) = 0.15 uM Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase ChEMBL. 16260131
IC50 (binding) = 0.15 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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