Detailed information for compound 331436

Basic information

Technical information
  • TDR Targets ID: 331436
  • Name: methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-meth oxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxo prop-1-enyl]phenyl]methyl]amino]phenyl]prop-2 -enoate
  • MW: 533.655 | Formula: C32H39NO6
  • H donors: 0 H acceptors: 3 LogP: 6.37 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)Cc1ccc(cc1OC)/C=C/C(=O)OC(C)(C)C
  • InChi: 1S/C32H39NO6/c1-32(2,3)39-30(35)19-16-24-14-17-26(28(21-24)37-4)22-33(31(36)25-11-7-6-8-12-25)27-13-9-10-23(20-27)15-18-29(34)38-5/h9-10,13-21,25H,6-8,11-12,22H2,1-5H3/b18-15+,19-16+
  • InChiKey: NNYZIUNKSVVRST-GTLAIDDRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl (E)-3-[3-[[4-[(E)-3-tert-butoxy-3-oxo-prop-1-enyl]-2-methoxy-phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
  • (E)-3-[3-[[4-[(E)-3-tert-butoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl-[cyclohexyl(oxo)methyl]amino]phenyl]-2-propenoic acid methyl ester
  • methyl (E)-3-[3-[cyclohexylcarbonyl-[[2-methoxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-prop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
  • (E)-3-[3-[[4-[(E)-3-tert-butoxy-3-keto-prop-1-enyl]-2-methoxy-benzyl]-(cyclohexanecarbonyl)amino]phenyl]acrylic acid methyl ester
  • (E)-3-[3-[[4-[(E)-3-tert-butoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]methyl-(cyclohexyl-oxomethyl)amino]phenyl]prop-2-enoic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 1, group H, member 4 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus ecdysone induced protein 78C nuclear receptor subfamily 1, group H, member 4 476 aa 402 aa 28.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Uncoordinated protein 44 0.0095 0.0255 0.0255
Brugia malayi bZIP transcription factor family protein 0.0098 0.0275 0.0275
Echinococcus multilocularis Ankyrin 0.0096 0.0261 0.0012
Echinococcus granulosus jun protein 0.0098 0.0275 0.0041
Brugia malayi Death domain containing protein 0.0095 0.0255 0.0255
Schistosoma mansoni hypothetical protein 0.0095 0.0255 0.9539
Loa Loa (eye worm) hypothetical protein 0.0096 0.0261 0.012
Loa Loa (eye worm) hypothetical protein 0.0095 0.0255 0.0114
Echinococcus multilocularis jun protein 0.0098 0.0275 0.0041
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0095 0.0255 0.00000010193
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0638 0.5114 1
Onchocerca volvulus Netrin receptor homolog 0.0095 0.0255 0.0255
Loa Loa (eye worm) hypothetical protein 0.1183 1 1
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0095 0.0255 0.00000010193
Schistosoma mansoni ankyrin 23/unc44 0.0095 0.0255 0.9539
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0095 0.0255 0.0114
Echinococcus granulosus Ankyrin 0.0096 0.0261 0.0012
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0096 0.0261 1
Onchocerca volvulus 0.1183 1 1
Echinococcus granulosus nuclear factor of activated T cells 5 0.0638 0.5114 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0098 0.0275 0.0041
Schistosoma mansoni netrin receptor unc5 0.0095 0.0255 0.9539
Brugia malayi Protein kinase domain containing protein 0.0095 0.0255 0.0255
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0098 0.0275 0.0041
Brugia malayi Immunoglobulin I-set domain containing protein 0.0095 0.0255 0.0255

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 1 uM Effective concentration against farnesoid X receptor (FXR) ChEMBL. 15893927
EC50 (binding) > 1 uM Effective concentration against farnesoid X receptor (FXR) ChEMBL. 15893927

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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