Detailed information for compound 1668392

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1631.78 | Formula: C73H114N16O26
  • H donors: 21 H acceptors: 26 LogP: -4.86 Rotable bonds: 67
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)CCC(=O)N)CC(C)C)CC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)Cc1ccccc1)CC(C)C)C
  • InChi: 1S/C73H114N16O26/c1-10-38(8)59(71(112)82-46(73(114)115)19-24-53(76)92)87-69(110)51-17-14-28-89(51)72(113)50(31-37(6)7)86-67(108)48(32-40-15-12-11-13-16-40)84-62(103)42(20-25-55(94)95)78-54(93)34-77-70(111)60(39(9)90)88-65(106)45(22-27-57(98)99)80-63(104)44(21-26-56(96)97)81-68(109)49(33-58(100)101)85-66(107)47(30-36(4)5)83-64(105)43(18-23-52(75)91)79-61(102)41(74)29-35(2)3/h11-13,15-16,35-39,41-51,59-60,90H,10,14,17-34,74H2,1-9H3,(H2,75,91)(H2,76,92)(H,77,111)(H,78,93)(H,79,102)(H,80,104)(H,81,109)(H,82,112)(H,83,105)(H,84,103)(H,85,107)(H,86,108)(H,87,110)(H,88,106)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,114,115)/t38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,59-,60-/m0/s1
  • InChiKey: CHFWRHMYWKNWOD-AQDAXDPNSA-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
Homo sapiens kelch-like ECH-associated protein 1 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis kelch ECH associated protein 1 Get druggable targets OG5_134673 All targets in OG5_134673
Echinococcus multilocularis kelch ECH associated protein 1 Get druggable targets OG5_134673 All targets in OG5_134673
Echinococcus granulosus kelch ECH associated protein 1 Get druggable targets OG5_134673 All targets in OG5_134673
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134673 All targets in OG5_134673
Echinococcus granulosus kelch ECH associated protein 1 like Get druggable targets OG5_134673 All targets in OG5_134673
Echinococcus granulosus kelch ECH associated protein 1 like Get druggable targets OG5_134673 All targets in OG5_134673
Schistosoma japonicum Kelch-like ECH-associated protein 1, putative Get druggable targets OG5_134673 All targets in OG5_134673
Echinococcus multilocularis Kelch repeat type 1 Get druggable targets OG5_134673 All targets in OG5_134673
Schistosoma japonicum ko:K10456 kelch-like protein 19, putative Get druggable targets OG5_134673 All targets in OG5_134673
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Kelch motif family protein kelch-like ECH-associated protein 1 624 aa 565 aa 31.1 %
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of Keap1 interaction with Nrf2 in human THP1 cells assessed as increase in HO-1 mRNA expression at 100 uM from 2 to 8 hrs by qRT-PCR analysis ChEMBL. 22582137
Kd (binding) = 61.9 nM Binding affinity to Keap1/Nrf2 complex (unknown origin) by fluorescence polarization assay ChEMBL. 25937010

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

2 literature references were collected for this gene.

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