Detailed information for compound 1845342

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 686.837 | Formula: C39H50N4O7
  • H donors: 3 H acceptors: 3 LogP: 4.94 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H]([C@H](N(C(=O)Nc1ccccc1C)CCc1ccccc1)C(=O)N[C@H]([C@@H]1O[C@@H]2[C@H]([C@@H]1OCc1ccccc1)OC(O2)(C)C)CC(=O)N)C
  • InChi: 1S/C39H50N4O7/c1-6-25(2)32(43(22-21-27-16-9-7-10-17-27)38(46)42-29-20-14-13-15-26(29)3)36(45)41-30(23-31(40)44)33-34(47-24-28-18-11-8-12-19-28)35-37(48-33)50-39(4,5)49-35/h7-20,25,30,32-35,37H,6,21-24H2,1-5H3,(H2,40,44)(H,41,45)(H,42,46)/t25-,30+,32+,33+,34-,35+,37+/m1/s1
  • InChiKey: VQTAVOHUDPTJNW-SVWIDAOASA-N  

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
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0127 0.1355 1
Loa Loa (eye worm) leucyl aminopeptidase 0.0127 0.1355 0.1355
Loa Loa (eye worm) hypothetical protein 0.0152 0.1672 0.1672
Schistosoma mansoni nicalin (M28 family) 0.0127 0.1355 0.1355
Brugia malayi PAS domain containing protein 0.0071 0.0627 0.0627
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0256 0.0256
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.08 1 1
Mycobacterium ulcerans putative regulatory protein 0.0052 0.0391 0.2886
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.08 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0626 0.0626
Onchocerca volvulus 0.0152 0.1672 0.1326
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0 0.5
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0127 0.1355 0.1355
Brugia malayi FXNA 0.0127 0.1355 0.1355
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0127 0.1355 1
Loa Loa (eye worm) hypothetical protein 0.08 1 1
Leishmania major glutaminyl cyclase, putative 0.0127 0.1355 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.007 0.0626 0.4617
Schistosoma mansoni hypothetical protein 0.0042 0.0256 0.0256
Echinococcus granulosus single minded 2 0.0052 0.0391 0.0391
Onchocerca volvulus Fxna peptidase homolog 0.0127 0.1355 0.0996
Brugia malayi leucyl aminopeptidase 0.0127 0.1355 0.1355
Onchocerca volvulus Glutaminyl cyclase homolog 0.08 1 1
Schistosoma mansoni Fxna peptidase (M28 family) 0.0127 0.1355 0.1355
Trypanosoma brucei glutaminyl cyclase, putative 0.0127 0.1355 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.1355 0.1355
Echinococcus multilocularis aryl hydrocarbon receptor 0.0152 0.168 0.168
Trichomonas vaginalis conserved hypothetical protein 0.0127 0.1355 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0 0.5
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0127 0.1355 0.1355
Loa Loa (eye worm) hypothetical protein 0.0127 0.1355 0.1355
Entamoeba histolytica hypothetical protein 0.0042 0.0256 1
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0127 0.1355 0.1355
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0256 0.0256
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0626 0.4617
Onchocerca volvulus Fxna peptidase homolog 0.0127 0.1355 0.0996
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.007 0.0626 0.0626
Echinococcus granulosus aryl hydrocarbon receptor 0.0152 0.168 0.168
Leishmania major hypothetical protein, conserved 0.0127 0.1355 1
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0127 0.1355 0.1355
Schistosoma mansoni single-minded 0.0071 0.0627 0.0627
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0127 0.1355 0.1355
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0626 0.0626
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.007 0.0626 0.4617
Brugia malayi bHLH-PAS transcription factor 0.0052 0.0391 0.0391
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0134 0.1436 0.1436
Brugia malayi hypothetical protein 0.0042 0.0256 0.0256
Schistosoma mansoni aryl hydrocarbon receptor 0.0205 0.2352 0.2352
Loa Loa (eye worm) hypothetical protein 0.0127 0.1355 0.1355
Trypanosoma cruzi glutaminyl cyclase, putative 0.0127 0.1355 1
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0127 0.1355 0.1355
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0 0.5
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0127 0.1355 0.1355
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0626 0.4617
Entamoeba histolytica hypothetical protein 0.0042 0.0256 1
Toxoplasma gondii peptidase, M28 family protein 0.0127 0.1355 1
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.08 1 1
Toxoplasma gondii hypothetical protein 0.0127 0.1355 1
Toxoplasma gondii aldehyde dehydrogenase 0.007 0.0626 0.4617
Mycobacterium tuberculosis Conserved protein 0.0127 0.1355 1
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0127 0.1355 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.1444 0.1444
Onchocerca volvulus Fxna peptidase homolog 0.0127 0.1355 0.0996
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0256 0.0256
Trypanosoma cruzi glutaminyl cyclase, putative 0.0127 0.1355 1
Echinococcus multilocularis transfer RNA-Lys 0.0052 0.0391 0.0391
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.007 0.0626 0.0626
Entamoeba histolytica hypothetical protein 0.0042 0.0256 1
Mycobacterium ulcerans hypothetical protein 0.0127 0.1355 1
Trichomonas vaginalis conserved hypothetical protein 0.0127 0.1355 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0626 0.4617
Brugia malayi nicalin 0.0127 0.1355 0.1355
Loa Loa (eye worm) hypothetical protein 0.0134 0.1436 0.1436
Loa Loa (eye worm) hypothetical protein 0.0127 0.1355 0.1355
Onchocerca volvulus 0.0127 0.1355 0.0996
Entamoeba histolytica hypothetical protein 0.0042 0.0256 1
Trichomonas vaginalis conserved hypothetical protein 0.0127 0.1355 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of Mus musculus (mouse) glutamate cysteine ligase isolated from liver at 200 uM ChEMBL. No reference
Inhibition (binding) Inhibition of Mus musculus (mouse) glutathione reductase isolated from liver at 200 uM ChEMBL. No reference
Inhibition (binding) = 27 % Inhibition of Setaria cervi glutamate cysteine ligase using glutamate as substrate at 200 uM incubated for 10 min prior to substrate addition measured for 5 min by spectrophotometric analysis 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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