Detailed information for compound 1815982

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.404 | Formula: C20H14F3N3O2S
  • H donors: 1 H acceptors: 2 LogP: 4.82 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(=O)[nH]c(nc1c1cccc(c1)C)SCc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C20H14F3N3O2S/c1-12-3-2-4-14(9-12)17-16(10-24)18(27)26-19(25-17)29-11-13-5-7-15(8-6-13)28-20(21,22)23/h2-9H,11H2,1H3,(H,25,26,27)
  • InChiKey: BMHKEIMSVYGILH-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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Candida albicans similar to PIF1 DNA helicase 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
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 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
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 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
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 PIF7, 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 donovani PIF1 helicase-like protein, 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
Trypanosoma congolense 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
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
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 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 DNA helicase 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
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, 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
Giardia lamblia Rrm3p helicase 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 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
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
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0161 0.0405 0.5
Leishmania major carboxylase, putative 0.0359 0.2839 0.2839
Mycobacterium ulcerans hypothetical protein 0.018 0.0645 0.2272
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0359 0.2839 0.5074
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0342 0.2633 0.4706
Leishmania major acetyl-CoA carboxylase, putative 0.0943 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0359 0.2839 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0342 0.2633 0.2633
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0359 0.2839 0.5074
Schistosoma mansoni hypothetical protein 0.0182 0.0663 0.0663
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0682 0.6803 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0359 0.2839 0.2839
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0359 0.2839 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0359 0.2839 0.6093
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0342 0.2633 0.4706
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0943 1 1
Leishmania major mitochondrial DNA polymerase beta 0.0342 0.2633 0.2633
Echinococcus granulosus microtubule associated protein 2 0.074 0.7515 0.7515
Trypanosoma brucei acetyl-CoA carboxylase 0.0943 1 1
Mycobacterium ulcerans pyruvate carboxylase 0.0359 0.2839 1
Trypanosoma brucei unspecified product 0.0236 0.1329 0.1329
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0162 0.042 0.0751
Chlamydia trachomatis biotin carboxylase 0.0326 0.2433 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0359 0.2839 0.2839
Toxoplasma gondii pyruvate carboxylase 0.0359 0.2839 0.2839
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0359 0.2839 0.2839
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0682 0.6803 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.0584 0.5594 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0943 1 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0161 0.0405 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0359 0.2839 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0162 0.042 0.042
Schistosoma mansoni acetyl-CoA carboxylase 0.0943 1 1
Schistosoma mansoni microtubule-associated protein tau 0.074 0.7515 0.7515
Echinococcus granulosus geminin 0.0182 0.0663 0.0663
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0943 1 1
Echinococcus multilocularis geminin 0.0182 0.0663 0.0663
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0359 0.2839 0.2839
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0359 0.2839 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0359 0.2839 0.2839
Schistosoma mansoni hypothetical protein 0.0182 0.0663 0.0663
Echinococcus multilocularis microtubule associated protein 2 0.074 0.7515 0.7515
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0359 0.2839 1
Schistosoma mansoni pyruvate carboxylase 0.0359 0.2839 0.2839
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.091 0.9595 0.5
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0359 0.2839 0.2839
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0359 0.2839 0.6093
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0359 0.2839 0.2839
Mycobacterium tuberculosis Conserved hypothetical protein 0.018 0.0645 0.1384
Brugia malayi Carboxyl transferase domain containing protein 0.091 0.9595 0.5
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0162 0.042 0.042
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0508 0.4659 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.06 Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase ChEMBL. No reference
IC50 (binding) = 8.6 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.

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