Detailed information for compound 1933945

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.057 | Formula: C28H36ClN3O3
  • H donors: 2 H acceptors: 2 LogP: 4.8 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN([C@@H]1CC[C@H](CC1)Oc1cc(Cl)cc2c1C/C=C/CCCc1c(CNC2=O)c(=O)[nH]c(c1)C)C
  • InChi: 1S/C28H36ClN3O3/c1-18-14-19-8-6-4-5-7-9-23-24(27(33)30-17-25(19)28(34)31-18)15-20(29)16-26(23)35-22-12-10-21(11-13-22)32(2)3/h5,7,14-16,21-22H,4,6,8-13,17H2,1-3H3,(H,30,33)(H,31,34)/b7-5+/t21-,22-
  • InChiKey: MTVWYNMSOYLXCG-BHZORTRLSA-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 enhancer of zeste 2 polycomb repressive complex 2 subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) SET domain-containing protein Get druggable targets OG5_129164 All targets in OG5_129164
Brugia malayi SET domain containing protein Get druggable targets OG5_129164 All targets in OG5_129164
Schistosoma mansoni enhancer of zeste ezh Get druggable targets OG5_129164 All targets in OG5_129164
Echinococcus granulosus histone lysine N methyltransferase Ez Get druggable targets OG5_129164 All targets in OG5_129164
Echinococcus multilocularis histone lysine N methyltransferase E(z) Get druggable targets OG5_129164 All targets in OG5_129164
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) SET domain-containing protein 0.0114 0.5 0.5
Schistosoma mansoni enhancer of zeste ezh 0.0114 0.5 0.5
Echinococcus multilocularis histone lysine N methyltransferase E(z) 0.0114 0.5 0.5
Echinococcus granulosus histone lysine N methyltransferase Ez 0.0114 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 63 nM Inhibition of methyltransferase activity of EZH2 within human PRC2 complex expressed in Sf9 cells assessed as transfer of tritiated methyl group from [3H]-SAM to lysine residue on Histone H3 of mononucleosome purified from HeLa cells by scintillation proximity assay ChEMBL. 25699155
IC50 (binding) = 251 nM Inhibition of methyltransferase activity of EZH2 within human PRC2 complex expressed in Sf9 cells assessed as transfer of tritiated methyl group from [3H]-SAM to lysine residue on biotinylated unmethylated peptide substrate derived from histone H3 by scintillation proximity assay ChEMBL. 25699155

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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