Detailed information for compound 1816380

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 367.389 | Formula: C17H16F3N3OS
  • H donors: 1 H acceptors: 2 LogP: 4.46 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCSc1nc(c2cccc(c2)C(F)(F)F)c(c(=O)[nH]1)C#N
  • InChi: 1S/C17H16F3N3OS/c1-2-3-4-8-25-16-22-14(13(10-21)15(24)23-16)11-6-5-7-12(9-11)17(18,19)20/h5-7,9H,2-4,8H2,1H3,(H,22,23,24)
  • InChiKey: ATTAHTUZBXIMKM-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
Giardia lamblia Rrm3p helicase 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 similar to PIF1 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
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 granulosus ATP dependent DNA helicase PIF1 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
Entamoeba histolytica hypothetical protein, conserved 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 brucei DNA repair and recombination helicase protein PIF6 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
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
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 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 brucei DNA repair and recombination helicase protein PIF7 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 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 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 cruzi DNA repair and recombination helicase protein PIF7, 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
Trypanosoma congolense 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
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 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
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
Treponema pallidum pyruvate carboxylase subunit B 0.0155 0.0133 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.4423 0.8059 1
Plasmodium vivax lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, putative 0.0155 0.0133 0.0071
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0599 0.0958 0.1189
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0133 0.0092 0.0092
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0599 0.0958 0.172
Loa Loa (eye worm) hypothetical protein 0.0176 0.0171 0.0176
Mycobacterium ulcerans pyruvate carboxylase 0.1685 0.2974 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0381 0.0552 0.0685
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0102 0.0035 0.0035
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0599 0.0958 0.1041
Onchocerca volvulus 0.1057 0.1807 1
Loa Loa (eye worm) hypothetical protein 0.0155 0.0133 0.0126
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1685 0.2974 0.5922
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0102 0.0035 0.0044
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1685 0.2974 1
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0381 0.0552 0.0874
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0599 0.0958 0.1087
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.0155 0.0133 0.0051
Echinococcus granulosus snurportin 1 0.0339 0.0474 0.0588
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0155 0.0133 0.0165
Leishmania major carbamoyl-phosphate synthase, putative 0.0381 0.0552 0.0529
Brugia malayi Pre-SET motif family protein 0.0133 0.0092 0.0119
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0599 0.0958 0.2905
Schistosoma mansoni hypothetical protein 0.0572 0.0908 0.1127
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0155 0.0133 0.0165
Schistosoma mansoni aspartate carbamoyltransferase 0.0381 0.0552 0.0685
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.0155 0.0133 0.0051
Chlamydia trachomatis biotin carboxylase 0.153 0.2686 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1685 0.2974 1
Plasmodium falciparum carbamoyl phosphate synthetase 0.0381 0.0552 0.0742
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3201 0.5789 1
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0599 0.0958 0.2905
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1685 0.2974 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1685 0.2974 0.3584
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0599 0.0958 0.2905
Trypanosoma cruzi acetyl-CoA carboxylase 0.2738 0.493 1
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0155 0.0133 0.0165
Loa Loa (eye worm) hypothetical protein 0.0176 0.0171 0.0176
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1685 0.2974 0.369
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.017 0.0161 0.0207
Loa Loa (eye worm) hypothetical protein 0.0155 0.0133 0.0126
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0599 0.0958 0.2905
Leishmania major acetyl-CoA carboxylase, putative 0.4423 0.8059 1
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0155 0.0133 0.0171
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1685 0.2974 0.3584
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0102 0.0035 0.0045
Echinococcus multilocularis Biotin lipoyl attachment 0.0155 0.0133 0.0133
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.4423 0.8059 1
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.0155 0.0133 0.0051
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0133 0.0092 0.0115
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0599 0.0958 0.2905
Echinococcus granulosus histone lysine methyltransferase setb 0.0133 0.0092 0.0115
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.4423 0.8059 0.8059
Loa Loa (eye worm) hypothetical protein 0.0155 0.0133 0.0126
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0128 0.0083 0.0103
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.0035 0.0044
Brugia malayi latrophilin 2 splice variant baaae 0.0116 0.0061 0.0079
Echinococcus multilocularis muscleblind protein 1 0.0176 0.0171 0.0171
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0599 0.0958 0.2905
Echinococcus granulosus muscleblind protein 0.0176 0.0171 0.0213
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0928 0.1569 0.1983
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1685 0.2974 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.4268 0.7771 1
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0155 0.0133 0.0165
Schistosoma mansoni pyruvate carboxylase 0.1685 0.2974 0.369
Loa Loa (eye worm) hypothetical protein 0.0116 0.0061 0.0034
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0599 0.0958 0.2905
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0339 0.0474 0.0567
Echinococcus granulosus geminin 0.0572 0.0908 0.1127
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1685 0.2974 0.369
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0133 0.0092 0.0115
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0155 0.0133 0.0133
Loa Loa (eye worm) pigment dispersing factor receptor c 0.017 0.0161 0.0163
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.0035 0.0044
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0599 0.0958 0.2905
Schistosoma mansoni hypothetical protein 0.0339 0.0474 0.0588
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0133 0.0092 0.0115
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0599 0.0958 0.1189
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0599 0.0958 0.2905
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0155 0.0133 0.0171
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0599 0.0958 0.172
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1685 0.2974 1
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0155 0.0133 0.0165
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0599 0.0958 0.0958
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0155 0.0133 0.0165
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1685 0.2974 1
Brugia malayi Carboxyl transferase domain containing protein 0.4268 0.7771 1
Toxoplasma gondii carbamoylphosphate synthetase 0.0381 0.0552 0.0577
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0381 0.0552 0.0685
Trypanosoma brucei acetyl-CoA carboxylase 0.4423 0.8059 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0133 0.0092 0.0115
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1685 0.2974 0.369
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1685 0.2974 0.5922
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0381 0.0552 0.0874
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0381 0.0552 0.0529
Brugia malayi Pre-SET motif family protein 0.0928 0.1569 0.2019
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0599 0.0958 0.2905
Echinococcus multilocularis geminin 0.0572 0.0908 0.0908
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3201 0.5789 1
Trichomonas vaginalis set domain proteins, putative 0.1057 0.1807 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.0035 0.0044
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0155 0.0133 0.0171
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0599 0.0958 0.1041
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0381 0.0552 0.1476
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0599 0.0958 0.3233
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0381 0.0552 0.1476
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0599 0.0958 0.2905
Echinococcus multilocularis snurportin 1 0.0339 0.0474 0.0474
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0102 0.0035 0.0044
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0155 0.0133 0.0133
Toxoplasma gondii pyruvate carboxylase 0.1685 0.2974 0.3617
Trypanosoma brucei unspecified product 0.1108 0.1902 0.2232
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1685 0.2974 0.2974
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0155 0.0133 0.0051
Schistosoma mansoni hypothetical protein 0.0116 0.0061 0.0076
Echinococcus multilocularis muscleblind protein 0.0176 0.0171 0.0171
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0754 0.1246 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.4423 0.8059 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0599 0.0958 0.2905
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1685 0.2974 1
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0381 0.0552 0.0807
Loa Loa (eye worm) hypothetical protein 0.0133 0.0092 0.0074
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1685 0.2974 0.3584
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.0155 0.0133 0.0051
Schistosoma mansoni hypothetical protein 0.0572 0.0908 0.1127
Leishmania major carboxylase, putative 0.1685 0.2974 0.3584
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.4423 0.8059 1
Brugia malayi Muscleblind-like protein 0.0176 0.0171 0.0221
Plasmodium vivax dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, putative 0.0155 0.0133 0.0071
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0102 0.0035 0.0035
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0599 0.0958 0.1041
Echinococcus granulosus Biotin lipoyl attachment 0.0155 0.0133 0.0165
Brugia malayi RNA, U transporter 1 0.009 0.0013 0.0016
Brugia malayi Calcitonin receptor-like protein seb-1 0.017 0.0161 0.0207
Loa Loa (eye worm) hypothetical protein 0.017 0.0161 0.0163
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0599 0.0958 0.172
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0133 0.0092 0.0092
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0754 0.1246 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.92 Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase ChEMBL. No reference
IC50 (binding) = 12 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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