Detailed information for compound 2121629

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.152 | Formula: C21H24ClFN4O3
  • H donors: 2 H acceptors: 2 LogP: 2.96 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 0
  • SMILES: COC(=O)c1ccc(c(c1)NC(=O)c1cc(N)c(c(c1Cl)C)F)N1CCN(CC1)C
  • InChi: InChI=1S/C21H24ClFN4O3/c1-12-18(22)14(11-15(24)19(12)23)20(28)25-16-10-13(21(29)30-3)4-5-17(16)27-8-6-26(2)7-9-27/h4-5,10-11H,6-9,24H2,1-3H3,(H,25,28)
  • InChiKey: PLRPRYDOPJNKDZ-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 retinoblastoma binding protein 5 References
Homo sapiens WD repeat domain 5 References
Homo sapiens ash2 (absent, small, or homeotic)-like (Drosophila) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_129591 All targets in OG5_129591
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128823 All targets in OG5_128823
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129591 All targets in OG5_129591
Loa Loa (eye worm) WD40 repeat protein Get druggable targets OG5_128632 All targets in OG5_128632
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128823 All targets in OG5_128823
Cryptosporidium hominis similar to ash2 Get druggable targets OG5_128823 All targets in OG5_128823
Plasmodium yoelii similar to ash2 Get druggable targets OG5_128823 All targets in OG5_128823
Plasmodium knowlesi SPRY domain, putative Get druggable targets OG5_128823 All targets in OG5_128823
Echinococcus granulosus protein will die slowly Get druggable targets OG5_128632 All targets in OG5_128632
Candida albicans similar to S. cerevisiae SWD1 (YAR003W) subunit of the COMPASS histone methyltransferase complex Get druggable targets OG5_129591 All targets in OG5_129591
Plasmodium falciparum SPRY domain, putative Get druggable targets OG5_128823 All targets in OG5_128823
Echinococcus multilocularis set1:ash2 histone methyltransferase complex Get druggable targets OG5_128823 All targets in OG5_128823
Schistosoma japonicum Retinoblastoma-binding protein 5, putative Get druggable targets OG5_129591 All targets in OG5_129591
Schistosoma mansoni retinoblastoma binding protein Get druggable targets OG5_129591 All targets in OG5_129591
Echinococcus granulosus set1:ash2 histone methyltransferase complex Get druggable targets OG5_128823 All targets in OG5_128823
Schistosoma mansoni trithorax protein ash2 Get druggable targets OG5_128823 All targets in OG5_128823
Candida albicans similar to S. pombe ash2 (SPBC13G1.08c) and to S. cerevisiae BRE2 (YLR015W) component of COMPASS histone methylation complex Get druggable targets OG5_128823 All targets in OG5_128823
Candida albicans similar to S. cerevisiae SWD1 (YAR003W) subunit of the COMPASS histone methyltransferase complex Get druggable targets OG5_129591 All targets in OG5_129591
Brugia malayi Will die slowly protein Get druggable targets OG5_128632 All targets in OG5_128632
Candida albicans WD40 repeat protein similar to S. cerevisiae SWD3 (YBR175W) COMPASS histone methyltransferase complex component Get druggable targets OG5_128632 All targets in OG5_128632
Schistosoma japonicum Set1/Ash2 histone methyltransferase complex subunit ASH2, putative Get druggable targets OG5_128823 All targets in OG5_128823
Trichomonas vaginalis retinoblastoma binding protein, putative Get druggable targets OG5_129591 All targets in OG5_129591
Echinococcus multilocularis wd40 repeat Get druggable targets OG5_129591 All targets in OG5_129591
Candida albicans similar to S. pombe ash2 (SPBC13G1.08c) and to S. cerevisiae BRE2 (YLR015W) component of COMPASS histone methylation complex Get druggable targets OG5_128823 All targets in OG5_128823
Echinococcus multilocularis protein will die slowly Get druggable targets OG5_128632 All targets in OG5_128632
Echinococcus granulosus wd40 repeat Get druggable targets OG5_129591 All targets in OG5_129591
Toxoplasma gondii SPRY domain-containing protein Get druggable targets OG5_128823 All targets in OG5_128823
Loa Loa (eye worm) SPRY domain-containing protein Get druggable targets OG5_128823 All targets in OG5_128823
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_128823 All targets in OG5_128823
Onchocerca volvulus Get druggable targets OG5_128632 All targets in OG5_128632
Theileria parva hypothetical protein Get druggable targets OG5_128823 All targets in OG5_128823
Candida albicans WD40 repeat protein similar to S. cerevisiae SWD3 (YBR175W) COMPASS histone methyltransferase complex component Get druggable targets OG5_128632 All targets in OG5_128632
Plasmodium vivax hypothetical protein, conserved Get druggable targets OG5_128823 All targets in OG5_128823
Trichomonas vaginalis WD repeat domain, putative Get druggable targets OG5_128632 All targets in OG5_128632
Loa Loa (eye worm) SPRY domain-containing protein Get druggable targets OG5_128823 All targets in OG5_128823
Neospora caninum SPRY domain containing protein, related Get druggable targets OG5_128823 All targets in OG5_128823
Schistosoma mansoni hypothetical protein Get druggable targets OG5_128632 All targets in OG5_128632
Plasmodium berghei SPRY domain, putative Get druggable targets OG5_128823 All targets in OG5_128823
Brugia malayi SPRY domain containing protein Get druggable targets OG5_128823 All targets in OG5_128823
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128823 All targets in OG5_128823
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_129591 All targets in OG5_129591
Brugia malayi Hypothetical WD-repeat protein F21H12.1 in chromosome II Get druggable targets OG5_129591 All targets in OG5_129591
Schistosoma japonicum WD repeat-containing protein 5, putative Get druggable targets OG5_128632 All targets in OG5_128632

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum U4/U6 small nuclear ribonucleoprotein PRP4, putative WD repeat domain 5 334 aa 334 aa 21.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus protein will die slowly 0.0081 0.8549 0.8549
Plasmodium vivax hypothetical protein, conserved 0.005 0 0.5
Onchocerca volvulus 0.0081 0.8549 0.5
Trichomonas vaginalis retinoblastoma binding protein, putative 0.0087 1 1
Echinococcus granulosus wd40 repeat 0.0087 1 1
Schistosoma mansoni retinoblastoma binding protein 0.0087 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0087 1 1
Echinococcus multilocularis protein will die slowly 0.0081 0.8549 0.8549
Loa Loa (eye worm) hypothetical protein 0.0087 1 1
Schistosoma mansoni hypothetical protein 0.0081 0.8549 0.8549
Echinococcus multilocularis wd40 repeat 0.0087 1 1
Loa Loa (eye worm) WD40 repeat protein 0.0081 0.8549 0.8549
Plasmodium falciparum SPRY domain, putative 0.005 0 0.5
Brugia malayi Will die slowly protein 0.0081 0.8549 0.8549
Trichomonas vaginalis WD repeat domain, putative 0.0081 0.8549 0.8549

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 46.5 nM Inhibition of C-terminal 5-FAM-ARTEVHLRKS binding to WDR5 (unknown origin) by fluorescence polarization assay LITERATURE. 27720555
IC50 (binding) = 4.6 uM Inhibition of recombinant MLL1 (unknown origin) interaction with recombinant ASH2L/RBBP5/WDR5 (unknown origin) assessed as decrease in histone methylation after 60 mins by Alpha Screen assay LITERATURE. 27720555

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.