Detailed information for compound 1849745

Basic information

Technical information
  • TDR Targets ID: 1849745
  • Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S, 3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5, 12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy- 6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]o xan-4-yl]carbamoyloxymethyl]-2-nitrophenoxy]o xane-2-carboxylic acid
  • MW: 914.772 | Formula: C41H42N2O22
  • H donors: 10 H acceptors: 16 LogP: 1.29 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 4
  • SMILES: OCC(=O)[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H](C2)NC(=O)OCc2ccc(c(c2)[N+](=O)[O-])O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
  • InChi: 1S/C41H42N2O22/c1-14-29(46)18(42-40(56)61-13-15-6-7-20(19(8-15)43(58)59)64-39-36(53)34(51)35(52)37(65-39)38(54)55)9-24(62-14)63-22-11-41(57,23(45)12-44)10-17-26(22)33(50)28-27(31(17)48)30(47)16-4-3-5-21(60-2)25(16)32(28)49/h3-8,14,18,22,24,29,34-37,39,44,46,48,50-53,57H,9-13H2,1-2H3,(H,42,56)(H,54,55)/t14-,18-,22-,24-,29+,34-,35-,36+,37-,39+,41-/m0/s1
  • InChiKey: APOKYMYZOKIMLM-LUMVZWMBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]tetrahydropyran-4-yl]carbamoyloxymethyl]-2-nitro-phenoxy]tetrahydropyran-2-carboxylic acid
  • (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxy-1-oxoethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-tetrahydropyranyl]amino]-oxomethoxy]methyl]-2-nitrophenoxy]-2-tetrahydropyrancarboxylic acid
  • (2S,3S,4S,5R,6S)-6-[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-glycoloyl-3,5,12-trihydroxy-6,11-diketo-10-methoxy-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]carbamoyloxymethyl]-2-nitro-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyethanoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2-nitro-phenoxy]oxane-2-carboxylic acid

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
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.015 0.5 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.015 0.5 0.5
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.015 0.5 0.5
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.015 0.5 0.5
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.015 0.5 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.015 0.5 0.5
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.015 0.5 0.5
Trypanosoma brucei ubiquitin-protein ligase, putative 0.015 0.5 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.015 0.5 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.015 0.5 0.5
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.015 0.5 0.5
Brugia malayi ubiquitin conjugating enzyme protein 13 0.015 0.5 0.5
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.015 0.5 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.015 0.5 0.5
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.015 0.5 0.5
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.015 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 280 nM Antiproliferative activity against human NCI-H661 cells assessed as inhibition of cell viability after 3 days by XTT assay in presence of beta-glucuronidase ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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