Detailed information for compound 1815583

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.457 | Formula: C22H18F3N3O2S
  • H donors: 1 H acceptors: 2 LogP: 5.58 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(=O)[nH]c(nc1c1ccc(cc1)C(C)C)SCc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C22H18F3N3O2S/c1-13(2)15-5-7-16(8-6-15)19-18(11-26)20(29)28-21(27-19)31-12-14-3-9-17(10-4-14)30-22(23,24)25/h3-10,13H,12H2,1-2H3,(H,27,28,29)
  • InChiKey: VEOXJNVKWUZLCK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Trichomonas vaginalis conserved hypothetical protein 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
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 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 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
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
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
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 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
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 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 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 brucei DNA repair and recombination helicase protein PIF6 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
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
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
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
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0238 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0238 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0238 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0238 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0238 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0238 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0238 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0238 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0238 0.5 0.5
Onchocerca volvulus 0.0238 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0238 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0238 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0238 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0238 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0238 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0238 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0238 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0238 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0238 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0238 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0238 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0238 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0238 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0238 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0238 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0238 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0238 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0238 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0238 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0238 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0238 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0238 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0238 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0238 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0238 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0238 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0238 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0238 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0238 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0238 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0238 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0238 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0238 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0238 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0238 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0238 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0238 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0238 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0238 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0238 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0238 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0238 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0238 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0238 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0238 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0238 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0238 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0238 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0238 0.5 0.5
Brugia malayi steroid hormone receptor 0.0238 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0238 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0238 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0238 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0238 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0238 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0238 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0238 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0238 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0238 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0238 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase ChEMBL. No reference
IC50 (binding) = 9.9 uM Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase 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.

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