Detailed information for compound 440094

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 743.935 | Formula: C41H57N7O6
  • H donors: 4 H acceptors: 8 LogP: 6.15 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)c1cnc3c(n1)cccc3)CCCC2
  • InChi: 1S/C41H57N7O6/c1-5-13-29(34(49)39(53)43-26-20-21-26)45-37(51)32-22-25-16-9-12-19-31(25)48(32)40(54)35(41(2,3)4)47-38(52)33(24-14-7-6-8-15-24)46-36(50)30-23-42-27-17-10-11-18-28(27)44-30/h10-11,17-18,23-26,29,31-33,35H,5-9,12-16,19-22H2,1-4H3,(H,43,53)(H,45,51)(H,46,50)(H,47,52)/t25-,29-,31-,32-,33-,35+/m0/s1
  • InChiKey: MUIPSEYMWGVOFW-HTLDGRHVSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0122 0.2868 0.2803
Echinococcus granulosus Tolloid protein 1 0.0092 0.1919 0.1919
Echinococcus multilocularis glutamate synthase 0.0032 0.0091 0.0091
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0122 0.2868 0.2803
Echinococcus granulosus sulfide:quinone oxidoreductase 0.0032 0.0091 0.0091
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0122 0.2868 1
Trypanosoma brucei trypanothione reductase 0.0353 1 1
Entamoeba histolytica disulphide oxidoreductase, putative 0.0032 0.0091 0.5
Toxoplasma gondii NADPH-glutathione reductase 0.0122 0.2868 0.2868
Echinococcus multilocularis sulfide:quinone oxidoreductase 0.0032 0.0091 0.0091
Loa Loa (eye worm) AStacin protease 0.0057 0.0857 0.0857
Onchocerca volvulus 0.0032 0.0091 0.5
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0122 0.2868 0.2803
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0122 0.2868 1
Loa Loa (eye worm) glutathione reductase 0.0353 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0122 0.2868 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0122 0.2868 0.2803
Loa Loa (eye worm) pyridine nucleotide-disufhide oxidoreductase 0.0032 0.0091 0.0091
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.009 0.1865 0.1865
Toxoplasma gondii pyridine nucleotide-disulfide oxidoreductase domain-containing protein 0.0032 0.0091 0.0091
Trichomonas vaginalis glutathione reductase, putative 0.0122 0.2868 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0353 1 1
Loa Loa (eye worm) programmed cell death 8 0.0032 0.0091 0.0091
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0122 0.2868 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.024 0.024
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0122 0.2868 0.2803
Loa Loa (eye worm) hypothetical protein 0.0088 0.1803 0.1803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0122 0.2868 0.2803
Toxoplasma gondii pyridine nucleotide-disulfide oxidoreductase domain-containing protein 0.0032 0.0091 0.0091
Plasmodium falciparum glutathione reductase 0.0122 0.2868 0.2803
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0122 0.2868 0.2803
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0032 0.0091 0.0091
Toxoplasma gondii pyridine nucleotide-disulfide oxidoreductase domain-containing protein 0.0032 0.0091 0.0091
Plasmodium falciparum glutathione reductase 0.0353 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0091 0.0091
Toxoplasma gondii selenide, water dikinase 0.0032 0.0091 0.0091
Mycobacterium tuberculosis Probable oxidoreductase 0.0122 0.2868 0.2803
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0122 0.2868 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0353 1 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0122 0.2868 0.2803
Plasmodium vivax glutathione reductase, putative 0.0353 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0032 0.0091 0.0091
Echinococcus multilocularis Tolloid protein 1 0.0092 0.1919 0.1919
Brugia malayi Thioredoxin reductase 0.0353 1 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0122 0.2868 0.2803
Brugia malayi glutamate synthase 0.0032 0.0091 0.0091
Brugia malayi NADPH:adrenodoxin oxidoreductase, mitochondrial precursor 0.0032 0.0091 0.0091
Toxoplasma gondii NADH dehydrogenase (NDH2-II) 0.0032 0.0091 0.0091
Giardia lamblia NADH oxidase lateral transfer candidate 0.0122 0.2868 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0122 0.2868 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0032 0.0091 0.0091
Echinococcus multilocularis pyridine nucleotide disulfide oxidoreductase 0.0032 0.0091 0.0091
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0122 0.2868 0.2803
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0032 0.0091 0.0091
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0122 0.2868 0.2868
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0122 0.2868 1
Trypanosoma cruzi trypanothione reductase, putative 0.0353 1 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0122 0.2868 0.2803
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0032 0.0091 0.5
Echinococcus granulosus NADPH:adrenodoxin oxidoreductase 0.0032 0.0091 0.0091
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0122 0.2868 0.2803
Toxoplasma gondii thioredoxin reductase 0.0353 1 1
Echinococcus multilocularis NADPH:adrenodoxin oxidoreductase 0.0032 0.0091 0.0091
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0092 0.1919 0.1919
Entamoeba histolytica pyridine nucleotide-disulfide oxidoreductase family protein 0.0032 0.0091 0.5
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0122 0.2868 0.2868
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.009 0.1865 0.1865
Toxoplasma gondii non-proton pumping type-II NADH dehydrogenase I 0.0032 0.0091 0.0091
Trichomonas vaginalis mercuric reductase, putative 0.0122 0.2868 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0122 0.2868 0.2803
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0032 0.0091 0.0091
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0122 0.2868 0.2803
Echinococcus multilocularis apoptosis inducing factor 1 mitochondrial 0.0032 0.0091 0.0091
Echinococcus granulosus glutamate synthase 0.0032 0.0091 0.0091
Plasmodium falciparum thioredoxin reductase 0.0122 0.2868 0.2803
Trypanosoma cruzi trypanothione reductase, putative 0.0122 0.2868 0.2803
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0122 0.2868 0.2868
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0122 0.2868 0.2803
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0122 0.2868 0.2868
Treponema pallidum NADH oxidase 0.0122 0.2868 1
Plasmodium falciparum thioredoxin reductase 0.0353 1 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0122 0.2868 0.2803
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0092 0.1919 0.1845
Echinococcus granulosus pyridine nucleotide disulfide oxidoreductase 0.0032 0.0091 0.0091
Plasmodium vivax thioredoxin reductase, putative 0.0353 1 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0122 0.2868 0.2803
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0032 0.0091 0.5
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0122 0.2868 0.2803
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0032 0.0091 0.5
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0122 0.2868 0.2803
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0032 0.0091 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0122 0.2868 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0122 0.2868 0.2803
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0122 0.2868 0.2803
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0122 0.2868 0.2803
Leishmania major trypanothione reductase 0.0353 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0353 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0032 0.0091 0.0091
Entamoeba histolytica thioredoxin reductase, putative 0.0032 0.0091 0.5
Echinococcus granulosus apoptosis inducing factor 1 mitochondrial 0.0032 0.0091 0.0091
Loa Loa (eye worm) thioredoxin reductase 0.0353 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0122 0.2868 0.2803

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 100 uM Cytotoxicity against Huh7 cells by MTS assay ChEMBL. 17482818
IC50 (functional) = 1.2 uM Inhibition of HCV replicon RNA production in HUh7 cells ChEMBL. 17482818
Ki (binding) = 0.44 uM Inhibition of HCV NS3 4A protease ChEMBL. 17482818
Selectivity index (functional) > 81 Selectivity index, ratio of CC50 for Huh7cells to IC50 for HCV ChEMBL. 17482818

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

1 literature reference was collected for this gene.

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