Detailed information for compound 1461856

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 816.074 | Formula: C42H77N3O12
  • H donors: 3 H acceptors: 4 LogP: 3.99 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN2[C@@H]([C@H]([C@]1(C)O)O/C/2=N/C(C)C)C)C)(C)OC
  • InChi: 1S/C42H77N3O12/c1-17-30-42(12,49)36-27(8)45(39(57-36)43-22(2)3)21-23(4)19-41(11,51-16)35(56-38-32(46)29(44(13)14)18-24(5)52-38)25(6)33(26(7)37(48)54-30)55-31-20-40(10,50-15)34(47)28(9)53-31/h22-36,38,46-47,49H,17-21H2,1-16H3/b43-39+/t23-,24-,25+,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,38+,40-,41-,42-/m1/s1
  • InChiKey: JZZQVLNJLXGURD-VTIUKBQPSA-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
Onchocerca volvulus Putative fad oxidoreductase 0.0044 0.0133 1
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0048 0.0225 0.0833
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0048 0.0225 0.0093
Echinococcus granulosus sentrin specific protease 1 0.0048 0.0225 1
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0044 0.0133 0.5
Leishmania major hypothetical protein, conserved 0.0044 0.0133 0.5
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0044 0.0133 0.5919
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0044 0.0133 0.5
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0044 0.0133 0.5
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0044 0.0133 1
Mycobacterium ulcerans thiamine biosynthesis oxidoreductase ThiO 0.0044 0.0133 0.0133
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase 0.0044 0.0133 0.0133
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0044 0.0133 0.5
Loa Loa (eye worm) hypoxia-induced factor 1 0.0155 0.2431 0.2329
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0523 1 1
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0044 0.0133 0.5919
Plasmodium falciparum sentrin-specific protease 1 0.0048 0.0225 1
Brugia malayi RE18450p 0.0044 0.0133 0.0493
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0044 0.0133 0.5
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein 0.0048 0.0225 1
Plasmodium vivax sentrin-specific protease 1, putative 0.0048 0.0225 1
Echinococcus multilocularis sentrin specific protease 1 0.0048 0.0225 1
Schistosoma mansoni single-minded 0.005 0.0268 0.0137
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0044 0.0133 0.0493
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0044 0.0133 1
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0044 0.0133 0.5919
Brugia malayi cDNA sequence BC016226 0.0044 0.0133 0.0493
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0044 0.0133 0.5
Brugia malayi hypoxia-induced factor 1 0.0155 0.2431 0.9006
Schistosoma mansoni aryl hydrocarbon receptor 0.005 0.0268 0.0137
Leishmania major hypothetical protein, conserved 0.0044 0.0133 0.5
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0048 0.0225 0.5
Loa Loa (eye worm) hypothetical protein 0.0168 0.27 0.2601
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0044 0.0133 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0044 0.0133 0.5
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0044 0.0133 0.5
Brugia malayi hypothetical protein 0.0168 0.27 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0044 0.0133 0.5
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0044 0.0133 0.5
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0044 0.0133 0.5919
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0044 0.0133 0.5
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase GlpD2 0.0044 0.0133 0.0133
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0048 0.0225 1
Schistosoma mansoni d-amino acid oxidase 0.0523 1 1
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0044 0.0133 0.5
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0048 0.0225 0.0093
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.048 0.9103 1
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0044 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0048 0.0225 0.0093
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0044 0.0133 0.0493
Brugia malayi PAS domain containing protein 0.005 0.0268 0.0994
Chlamydia trachomatis D-amino acid dehydrogenase 0.0044 0.0133 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0044 0.0133 0.5
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0523 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Toxicity in Saccharomyces cerevisiae after 24 hrs by microdilution method ChEMBL. 21109444

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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