Detailed information for compound 1691107

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 378.467 | Formula: C22H26N4O2
  • H donors: 2 H acceptors: 3 LogP: 3.09 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc(cc2c1cnn2C(C)C)C1CC1)NCc1c(C)cc([nH]c1=O)C
  • InChi: 1S/C22H26N4O2/c1-12(2)26-20-9-16(15-5-6-15)8-17(19(20)11-24-26)21(27)23-10-18-13(3)7-14(4)25-22(18)28/h7-9,11-12,15H,5-6,10H2,1-4H3,(H,23,27)(H,25,28)
  • InChiKey: CXHIBWJWKWWABQ-UHFFFAOYSA-N  

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 SUZ12 polycomb repressive complex 2 subunit References
Homo sapiens enhancer of zeste 2 polycomb repressive complex 2 subunit Starlite/ChEMBL References
Homo sapiens embryonic ectoderm development References
Homo sapiens retinoblastoma binding protein 7 Starlite/ChEMBL References
Homo sapiens retinoblastoma binding protein 4 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis histone lysine N methyltransferase E(z) Get druggable targets OG5_129164 All targets in OG5_129164
Schistosoma japonicum Polycomb protein esc, putative Get druggable targets OG5_130364 All targets in OG5_130364
Giardia lamblia Histone acetyltransferase type B subunit 2 Get druggable targets OG5_127148 All targets in OG5_127148
Echinococcus granulosus polycomb protein suz12 A Get druggable targets OG5_133942 All targets in OG5_133942
Toxoplasma gondii RbAp46 Get druggable targets OG5_127148 All targets in OG5_127148
Plasmodium yoelii wd-40 repeat protein msi1 Get druggable targets OG5_127148 All targets in OG5_127148
Toxoplasma gondii RbAp48 Get druggable targets OG5_127148 All targets in OG5_127148
Echinococcus multilocularis histone binding protein Caf1 Get druggable targets OG5_127148 All targets in OG5_127148
Plasmodium knowlesi chromatin assembly factor 1 P55 subunit, putative Get druggable targets OG5_127148 All targets in OG5_127148
Plasmodium knowlesi chromatin assembly factor 1 protein WD40 domain, putative Get druggable targets OG5_127148 All targets in OG5_127148
Schistosoma japonicum Probable histone-binding protein Caf1, putative Get druggable targets OG5_127148 All targets in OG5_127148
Schistosoma japonicum Polycomb protein Su(z)12, putative Get druggable targets OG5_133942 All targets in OG5_133942
Echinococcus multilocularis polycomb protein suz12 A Get druggable targets OG5_133942 All targets in OG5_133942
Cryptosporidium parvum WD40 repeat protein, predicted histone deacetylase subunit Get druggable targets OG5_127148 All targets in OG5_127148
Plasmodium vivax chromatin assembly factor 1 P55 subunit, putative Get druggable targets OG5_127148 All targets in OG5_127148
Leishmania donovani Histone-binding protein RBBP4 or subunit C of CAF1 complex/WD domain, G-beta repeat, putative Get druggable targets OG5_127148 All targets in OG5_127148
Plasmodium berghei chromatin assembly factor 1 protein WD40 domain, putative Get druggable targets OG5_127148 All targets in OG5_127148
Candida albicans WD40 repeat protein similar to S. cerevisiae HAT2 (YEL056W) histone acetyltransferase subunit 2 Get druggable targets OG5_127148 All targets in OG5_127148
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) Get druggable targets OG5_127148 All targets in OG5_127148
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127148 All targets in OG5_127148
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133942 All targets in OG5_133942
Plasmodium yoelii wd-40 repeat protein msi1 Get druggable targets OG5_127148 All targets in OG5_127148
Plasmodium knowlesi chromatin assembly factor 1 subunit, putative Get druggable targets OG5_127148 All targets in OG5_127148
Theileria parva chromatin assembly factor 1 subunit, putative Get druggable targets OG5_127148 All targets in OG5_127148
Loa Loa (eye worm) retinoblastoma-binding protein Get druggable targets OG5_127148 All targets in OG5_127148
Cryptosporidium hominis ENSANGP00000014714 Get druggable targets OG5_127148 All targets in OG5_127148
Schistosoma japonicum Polycomb protein esc, putative Get druggable targets OG5_130364 All targets in OG5_130364
Loa Loa (eye worm) SET domain-containing protein Get druggable targets OG5_129164 All targets in OG5_129164
Plasmodium berghei chromatin assembly factor 1 P55 subunit, putative Get druggable targets OG5_127148 All targets in OG5_127148
Plasmodium berghei chromatin assembly factor 1 subunit, putative Get druggable targets OG5_127148 All targets in OG5_127148
Neospora caninum Probable histone-binding protein rba-1, related Get druggable targets OG5_127148 All targets in OG5_127148
Schistosoma mansoni enhancer of zeste ezh Get druggable targets OG5_129164 All targets in OG5_129164
Echinococcus granulosus retinoblastoma binding protein 4 Get druggable targets OG5_127148 All targets in OG5_127148
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_127148 All targets in OG5_127148
Candida albicans WD40 repeat protein similar to S. cerevisiae HAT2 (YEL056W) histone acetyltransferase subunit 2 Get druggable targets OG5_127148 All targets in OG5_127148
Echinococcus multilocularis polycomb protein EED Get druggable targets OG5_130364 All targets in OG5_130364
Babesia bovis chromatin assembly factor 1 subunit C, putative Get druggable targets OG5_127148 All targets in OG5_127148
Neospora caninum hypothetical protein Get druggable targets OG5_127148 All targets in OG5_127148
Theileria parva hypothetical protein Get druggable targets OG5_127148 All targets in OG5_127148
Babesia bovis retinoblastoma A associated protein, putative Get druggable targets OG5_127148 All targets in OG5_127148
Echinococcus granulosus polycomb protein EED Get druggable targets OG5_130364 All targets in OG5_130364
Toxoplasma gondii WD domain, G-beta repeat-containing protein Get druggable targets OG5_127148 All targets in OG5_127148
Entamoeba histolytica WD domain containing protein Get druggable targets OG5_127148 All targets in OG5_127148
Leishmania major hypothetical protein, conserved Get druggable targets OG5_127148 All targets in OG5_127148
Neospora caninum hypothetical protein Get druggable targets OG5_127148 All targets in OG5_127148
Plasmodium yoelii wd-40 repeat protein msi3 Get druggable targets OG5_127148 All targets in OG5_127148
Loa Loa (eye worm) WD domain-containing protein Get druggable targets OG5_130364 All targets in OG5_130364
Echinococcus granulosus histone lysine N methyltransferase Ez Get druggable targets OG5_129164 All targets in OG5_129164
Echinococcus multilocularis retinoblastoma binding protein 4 Get druggable targets OG5_127148 All targets in OG5_127148
Cryptosporidium parvum WD repeat protein Get druggable targets OG5_127148 All targets in OG5_127148
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_127148 All targets in OG5_127148
Plasmodium vivax chromatin assembly factor 1 protein WD40 domain, putative Get druggable targets OG5_127148 All targets in OG5_127148
Plasmodium falciparum chromatin assembly factor 1 subunit, putative Get druggable targets OG5_127148 All targets in OG5_127148
Plasmodium falciparum chromatin assembly factor 1 P55 subunit, putative Get druggable targets OG5_127148 All targets in OG5_127148
Schistosoma mansoni embryonic ectoderm development protein Get druggable targets OG5_130364 All targets in OG5_130364
Schistosoma japonicum ko:K10752 chromatin assembly factor 1 subunit C, putative Get druggable targets OG5_127148 All targets in OG5_127148
Plasmodium falciparum chromatin assembly factor 1 protein WD40 domain, putative Get druggable targets OG5_127148 All targets in OG5_127148
Echinococcus granulosus histone binding protein Caf1 Get druggable targets OG5_127148 All targets in OG5_127148
Plasmodium vivax chromatin assembly factor 1 P55 subunit, putative Get druggable targets OG5_127148 All targets in OG5_127148
Brugia malayi WD domain containing protein Get druggable targets OG5_130364 All targets in OG5_130364
Brugia malayi SET domain containing protein Get druggable targets OG5_129164 All targets in OG5_129164
Brugia malayi retinoblastoma-binding protein. Get druggable targets OG5_127148 All targets in OG5_127148
Cryptosporidium hominis WD-40 repeat protein MSI1 Get druggable targets OG5_127148 All targets in OG5_127148

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei predicted WD40 repeat protein retinoblastoma binding protein 4 424 aa 420 aa 23.6 %
Trypanosoma cruzi POC1 centriolar protein homolog embryonic ectoderm development 441 aa 355 aa 20.9 %
Trypanosoma brucei ribosome assembly protein RRB1, putative retinoblastoma binding protein 7 469 aa 414 aa 23.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0093 0.207 0.5
Giardia lamblia Histone acetyltransferase type B subunit 2 0.0015 0 0.5
Echinococcus granulosus histone lysine N methyltransferase Ez 0.0114 0.2624 0.2624
Brugia malayi WD domain containing protein 0.0115 0.2645 1
Echinococcus granulosus polycomb protein EED 0.0115 0.2645 0.2645
Schistosoma mansoni embryonic ectoderm development protein 0.0115 0.2645 0.2645
Brugia malayi SET domain containing protein 0.0114 0.2624 0.9638
Plasmodium vivax chromatin assembly factor 1 P55 subunit, putative 0.0015 0 0.5
Loa Loa (eye worm) SET domain-containing protein 0.0114 0.2624 0.9638
Loa Loa (eye worm) WD domain-containing protein 0.0115 0.2645 1
Plasmodium vivax chromatin assembly factor 1 P55 subunit, putative 0.0015 0 0.5
Plasmodium falciparum chromatin assembly factor 1 protein WD40 domain, putative 0.0015 0 0.5
Echinococcus multilocularis polycomb protein suz12 A 0.0393 1 1
Schistosoma mansoni enhancer of zeste ezh 0.0114 0.2624 0.2624
Plasmodium vivax chromatin assembly factor 1 protein WD40 domain, putative 0.0015 0 0.5
Echinococcus multilocularis polycomb protein EED 0.0115 0.2645 0.2645
Entamoeba histolytica WD domain containing protein 0.0015 0 0.5
Toxoplasma gondii RbAp46 0.0015 0 0.5
Schistosoma mansoni hypothetical protein 0.0393 1 1
Echinococcus multilocularis histone lysine N methyltransferase E(z) 0.0114 0.2624 0.2624
Plasmodium falciparum chromatin assembly factor 1 subunit, putative 0.0015 0 0.5
Plasmodium falciparum chromatin assembly factor 1 P55 subunit, putative 0.0015 0 0.5
Leishmania major hypothetical protein, conserved 0.0015 0 0.5
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.0015 0 0.5
Toxoplasma gondii RbAp48 0.0015 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2510 nM Inhibition of EZH2-mediated nuclear H3K27 methylation in human HCC1806 cells after 72 hrs by immunofluorescence analysis ChEMBL. 24900432
Ki (binding) = 74 nM Inhibition of PRC2 complex of FLAG-EZH2, EED, SUZ12, AEBP2 and RbAp48 using histone H3 peptide (21 to 44) as substrate and [3H]SAM after 30 mins ChEMBL. 24900432

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.