Detailed information for compound 2089602

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 867.81 | Formula: C36H49N7O18
  • H donors: 13 H acceptors: 18 LogP: -3.82 Rotable bonds: 35
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC(=O)O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)CCC(=O)O)CCC(=O)O
  • InChi: 1S/C36H49N7O18/c1-17(44)30(35(59)37-16-25(46)39-20(8-11-26(47)48)31(55)42-24(36(60)61)14-19-6-4-3-5-7-19)43-33(57)22(10-13-28(51)52)40-32(56)21(9-12-27(49)50)41-34(58)23(15-29(53)54)38-18(2)45/h3-7,17,20-24,30,44H,8-16H2,1-2H3,(H,37,59)(H,38,45)(H,39,46)(H,40,56)(H,41,58)(H,42,55)(H,43,57)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,60,61)/t17-,20+,21+,22+,23+,24+,30+/m1/s1
  • InChiKey: ZXBJGVKYUXGMIU-WYPAPEJYSA-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
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL References

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
Echinococcus multilocularis kelch protein 10 0 0.0003 0.0003
Brugia malayi BTB/POZ domain containing protein 0 0.0003 0.0007
Schistosoma mansoni hypothetical protein 0 0.0003 0.0003
Onchocerca volvulus 0 0 0.5
Echinococcus granulosus kelch protein 12 0 0.0003 0.0003
Onchocerca volvulus 0 0 0.5
Brugia malayi hypothetical protein 0.0043 0.3781 1
Entamoeba histolytica hypothetical protein 0.0043 0.3781 0.5
Echinococcus granulosus kelch protein 10 0 0.0003 0.0003
Echinococcus granulosus kelch ECH associated protein 1 0.0114 0.9972 1
Loa Loa (eye worm) Klhl5 protein 0 0.0003 1
Schistosoma mansoni hypothetical protein 0 0.0003 0.0003
Echinococcus multilocularis kelch protein 3 0 0.0003 0.0003
Echinococcus multilocularis ectoderm neural cortex protein 1 0 0.0003 0.0003
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.3781 0.3781
Schistosoma mansoni hypothetical protein 0 0.0003 0.0003
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.3781 0.3792
Echinococcus granulosus kelch protein 18 0 0.0003 0.0003
Brugia malayi Kelch-like protein X 0 0.0003 0.0007
Echinococcus multilocularis kelch protein 18 0 0.0003 0.0003
Echinococcus multilocularis kelch protein 12 0 0.0003 0.0003
Schistosoma mansoni hypothetical protein 0.0114 1 1
Brugia malayi Kelch motif family protein 0 0.0003 0.0007
Onchocerca volvulus 0 0 0.5
Echinococcus multilocularis kelch ECH associated protein 1 0.0114 0.9972 0.9972
Schistosoma mansoni hypothetical protein 0 0.0003 0.0003
Schistosoma mansoni hypothetical protein 0 0.0003 0.0003
Echinococcus multilocularis kelch ECH associated protein 1 0.0114 0.9972 0.9972
Entamoeba histolytica hypothetical protein 0.0043 0.3781 0.5
Echinococcus granulosus kelch ECH associated protein 1 like 0.0114 0.9972 1
Echinococcus granulosus kelch ECH associated protein 1 like 0.0114 0.9972 1
Onchocerca volvulus 0 0 0.5
Loa Loa (eye worm) kelch domain-containing protein family protein 0 0.0003 1
Loa Loa (eye worm) ring canal kelch protein 0 0.0003 1
Echinococcus granulosus kelch protein 3 0 0.0003 0.0003
Entamoeba histolytica hypothetical protein 0.0043 0.3781 0.5
Brugia malayi Kelch motif family protein 0 0.0003 0.0007
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.3781 0.3781
Echinococcus granulosus ectoderm neural cortex protein 1 0 0.0003 0.0003
Schistosoma mansoni hypothetical protein 0 0.0003 0.0003
Schistosoma mansoni hypothetical protein 0.0043 0.3781 0.3781
Schistosoma mansoni hypothetical protein 0 0.0003 0.0003
Entamoeba histolytica hypothetical protein 0.0043 0.3781 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 5.4 uM Inhibition of Keap1 (unknown origin) interaction to Nrf2 ChEMBL. 26348784

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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