Detailed information for compound 316787

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.542 | Formula: C23H26N4O4S
  • H donors: 3 H acceptors: 4 LogP: 3.62 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(C(C)C)Nn1c(=O)c(C2=NS(=O)(=O)c3c(N2)cccc3)c(c2c1cccc2)O
  • InChi: 1S/C23H26N4O4S/c1-4-9-16(14(2)3)25-27-18-12-7-5-10-15(18)21(28)20(23(27)29)22-24-17-11-6-8-13-19(17)32(30,31)26-22/h5-8,10-14,16,25,28H,4,9H2,1-3H3,(H,24,26)
  • InChiKey: IVQPKSRFLLILQD-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
Entamoeba histolytica hypothetical protein, conserved 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 cruzi DNA repair and recombination helicase protein PIF6, 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 congolense DNA repair and recombination protein, mitochondrial precursor, 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
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 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
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
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128192 All targets in OG5_128192
Giardia lamblia Rrm3p 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
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
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
Echinococcus multilocularis 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 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
Candida albicans similar to PIF1 DNA 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
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
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
Mycobacterium tuberculosis Probable oxidoreductase 0.0123 0.6595 1
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0111 0.5715 0.5528
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.5715 1
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.5715 1
Brugia malayi hypoxia-induced factor 1 0.0154 0.9006 0.9006
Echinococcus multilocularis 6 phosphofructokinase 0.0111 0.5715 0.594
Loa Loa (eye worm) hypothetical protein 0.0067 0.2296 0.1546
Echinococcus multilocularis sterol regulatory element binding protein 0.0067 0.2296 0.2386
Schistosoma mansoni 6-phosphofructokinase 0.0111 0.5715 0.5472
Brugia malayi PAS domain containing protein 0.005 0.0994 0.0994
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.5715 1
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.5715 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.5715 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0076 0.3011 0.2092
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0162 0.9621 1
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0111 0.5715 0.0695
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.5715 0.5
Echinococcus granulosus sterol regulatory element binding protein 0.0067 0.2296 0.2386
Plasmodium vivax glutathione reductase, putative 0.0048 0.0887 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0162 0.9621 1
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.5715 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0162 0.9621 1
Echinococcus multilocularis protein dispatched 1 0.0067 0.2296 0.2386
Loa Loa (eye worm) hypothetical protein 0.0167 1 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0162 0.9621 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0111 0.5715 0.594
Brugia malayi CHE-14 protein 0.0067 0.2296 0.2296
Mycobacterium tuberculosis Probable reductase 0.0111 0.5649 0.8342
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0111 0.5649 0.8342
Echinococcus granulosus Niemann Pick C1 protein 0.0067 0.2296 0.2386
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0162 0.9621 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0123 0.6595 1
Brugia malayi 6-phosphofructokinase 0.0111 0.5715 0.5715
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0111 0.5715 0.8458
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0067 0.2296 0.1546
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0111 0.5649 0.8342
Echinococcus granulosus Protein patched homolog 1 0.0067 0.2296 0.2386
Loa Loa (eye worm) 6-phosphofructokinase 0.0111 0.5715 0.5298
Loa Loa (eye worm) hypoxia-induced factor 1 0.0154 0.9006 0.8909
Echinococcus multilocularis protein patched 0.0067 0.2296 0.2386
Loa Loa (eye worm) 6-phosphofructokinase 0.0111 0.5715 0.5298
Plasmodium falciparum glutathione reductase 0.0048 0.0887 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0076 0.3011 0.2092
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0111 0.5649 0.8342
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0162 0.9621 1
Schistosoma mansoni 6-phosphofructokinase 0.0111 0.5715 0.5472
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0123 0.6595 1
Brugia malayi 6-phosphofructokinase 0.0111 0.5715 0.5715
Schistosoma mansoni patched 1 0.0067 0.2296 0.1509
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0076 0.3011 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.0887 0.0922
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0111 0.5649 0.8342
Loa Loa (eye worm) phosphofructokinase 0.0111 0.5715 0.5298
Brugia malayi phosphofructokinase 0.0111 0.5715 0.5715
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.0887 0.0922
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0162 0.9621 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0067 0.2296 0.1509
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0162 0.9621 0.9621
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0111 0.5715 0.5
Onchocerca volvulus 0.0037 0 0.5
Toxoplasma gondii thioredoxin reductase 0.0048 0.0887 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.0887 0.5
Echinococcus granulosus 6 phosphofructokinase 0.0111 0.5715 0.594
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0123 0.6595 1
Loa Loa (eye worm) hypothetical protein 0.0162 0.9621 0.9584
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0076 0.3011 0.2092
Brugia malayi glutathione reductase 0.0048 0.0887 0.0887
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0111 0.5715 0.5528
Echinococcus multilocularis Niemann Pick C1 protein 0.0067 0.2296 0.2386
Plasmodium falciparum thioredoxin reductase 0.0048 0.0887 0.5
Leishmania major ATP-dependent phosphofructokinase 0.0111 0.5715 0.5528
Mycobacterium tuberculosis Probable dehydrogenase 0.0111 0.5649 0.8342
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0162 0.9621 1
Brugia malayi Thioredoxin reductase 0.0048 0.0887 0.0887

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.13 uM Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus ChEMBL. 15745800
IC50 (binding) = 1.13 uM Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus ChEMBL. 15745800
IC50 (binding) = 6.4 uM Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus ChEMBL. 15745800
IC50 (binding) = 6.4 uM Inhibition of HCV genotype 1 polymerase ChEMBL. 17869118
IC50 (binding) = 6.4 uM Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus ChEMBL. 15745800
log(1/IC50) (binding) = -0.8062 uM Inhibition of HCV genotype 1 polymerase ChEMBL. 17869118

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

2 literature references were collected for this gene.

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