Detailed information for compound 1923915

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 519.62 | Formula: C22H33N9O4S
  • H donors: 6 H acceptors: 7 LogP: -0.8 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C([C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N)NCc1n[nH]c(c1)C(C)(C)C
  • InChi: 1S/C22H33N9O4S/c1-22(2,3)14-6-11(29-30-14)7-25-20(34)12(23)4-5-36-8-13-16(32)17(33)21(35-13)31-10-28-15-18(24)26-9-27-19(15)31/h6,9-10,12-13,16-17,21,32-33H,4-5,7-8,23H2,1-3H3,(H,25,34)(H,29,30)(H2,24,26,27)/t12-,13+,16+,17+,21+/m0/s1
  • InChiKey: KPQHAEZHIHXVTG-PPZZINOQSA-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
Brugia malayi SET domain containing protein 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
Schistosoma mansoni enhancer of zeste ezh Get druggable targets OG5_129164 All targets in OG5_129164
Loa Loa (eye worm) SET domain-containing protein 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
Toxoplasma gondii preprocathepsin c precursor, putative 0.1719 1 1
Toxoplasma gondii cathepsin CPC1 0.1719 1 1
Loa Loa (eye worm) SET domain-containing protein 0.0114 0 0.5
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.1719 1 1
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.1719 1 1
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.1719 1 1
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.1719 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.1067 0.5936 0.5
Brugia malayi SET domain containing protein 0.0114 0 0.5
Echinococcus multilocularis histone lysine N methyltransferase E(z) 0.0114 0 0.5
Echinococcus granulosus histone lysine N methyltransferase Ez 0.0114 0 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.1719 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14 uM Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM ChEMBL. 25746813

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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