Detailed information for compound 351066

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.472 | Formula: C21H20N4O6S
  • H donors: 2 H acceptors: 6 LogP: 2.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCn1c(=O)c(C2=NS(=O)(=O)c3c(N2)cccc3)c(c2c1cccc2[N+](=O)[O-])O)C
  • InChi: 1S/C21H20N4O6S/c1-12(2)10-11-24-14-7-5-8-15(25(28)29)17(14)19(26)18(21(24)27)20-22-13-6-3-4-9-16(13)32(30,31)23-20/h3-9,12,26H,10-11H2,1-2H3,(H,22,23)
  • InChiKey: ICNXRKQDLGCNBR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
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
Candida albicans DNA helicase 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
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
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 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 major PIF1 helicase-like protein, putative,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 DNA repair and recombination helicase protein PIF7 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 granulosus ATP dependent DNA helicase PIF1 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
Entamoeba histolytica hypothetical protein, conserved 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
Candida albicans similar to PIF1 DNA helicase 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
Entamoeba histolytica DNA repair and recombination protein, 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
Trichomonas vaginalis conserved hypothetical protein 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 donovani PIF1 helicase-like protein, 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
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 cruzi DNA repair and recombination helicase protein PIF6, 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 mexicana 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
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 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
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
Trypanosoma cruzi cysteine peptidase, putative 0.0088 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0059 0.3182 0.3182
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 1 1
Onchocerca volvulus 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0088 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0059 0.3182 0.3182
Onchocerca volvulus 0.0088 1 1
Echinococcus multilocularis cysteine protease 0.0088 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0088 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 1 1
Leishmania major cathepsin L-like protease 0.0088 1 0.5
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0088 1 1
Leishmania major cathepsin L-like protease 0.0088 1 0.5
Entamoeba histolytica cysteine protease, putative 0.0088 1 1
Echinococcus granulosus cathepsin l1 0.0088 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0059 0.3182 0.3182
Brugia malayi Cathepsin L-like precursor 0.0059 0.3182 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0059 0.3182 0.3182
Loa Loa (eye worm) hypothetical protein 0.0088 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0088 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0088 1 1
Brugia malayi cathepsin L-like precursor 0.0059 0.3182 0.3182
Trypanosoma cruzi cruzipain precursor, putative 0.0088 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0088 1 1
Loa Loa (eye worm) fibroinase 0.0088 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 1 1
Loa Loa (eye worm) ctsf protein 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 1 1
Onchocerca volvulus Cathepsin L homolog 0.0088 1 1
Brugia malayi Cathepsin L-like precursor 0.0088 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0088 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0059 0.3182 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0088 1 1
Onchocerca volvulus 0.0088 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0088 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 1 1
Plasmodium vivax vivapain-2 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 1 1
Onchocerca volvulus Cathepsin F homolog 0.0088 1 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 1 1
Onchocerca volvulus 0.0088 1 1
Onchocerca volvulus 0.0088 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0088 1 1
Leishmania major cathepsin L-like protease 0.0088 1 0.5
Leishmania major cathepsin L-like protease 0.0088 1 0.5
Plasmodium vivax vivapain-2 0.0088 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 1 1
Brugia malayi Cathepsin L-like precursor 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0088 1 1
Loa Loa (eye worm) cysteine protease 0.0088 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 1 1
Echinococcus multilocularis cysteine protease 0.0088 1 1
Leishmania major cathepsin L-like protease 0.0088 1 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 1 1
Echinococcus granulosus cathepsin l1 0.0059 0.3182 0.3182
Leishmania major cathepsin L-like protease 0.0088 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 1 1
Onchocerca volvulus 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 1 1
Leishmania major cysteine peptidase A (CPA) 0.0088 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0088 1 1
Brugia malayi Cathepsin L-like precursor 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 1 1
Onchocerca volvulus 0.0088 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0088 1 1
Leishmania major cathepsin L-like protease 0.0088 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 1 1
Leishmania major cathepsin L-like protease 0.0088 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0088 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0059 0.3182 0.3182
Entamoeba histolytica cysteine proteinase, putative 0.0088 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0088 1 1
Brugia malayi Cathepsin L-like precursor 0.0059 0.3182 0.3182
Brugia malayi Cathepsin L-like precursor 0.0088 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0088 1 1
Brugia malayi Cathepsin L-like precursor 0.0088 1 1
Onchocerca volvulus Cathepsin L homolog 0.0088 1 1
Toxoplasma gondii cathepsin CPL 0.0088 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 338 nM Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay ChEMBL. 16451063
IC50 (binding) = 338 nM Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay ChEMBL. 16451063

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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