Detailed information for compound 936445

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.962 | Formula: C24H26ClN7O2
  • H donors: 1 H acceptors: 4 LogP: 3.73 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCn1c(NC(=O)c2ccc(o2)Cn2nc(c(c2C)Cl)C#N)nc2c1cccc2)CC
  • InChi: 1S/C24H26ClN7O2/c1-4-30(5-2)12-13-31-20-9-7-6-8-18(20)27-24(31)28-23(33)21-11-10-17(34-21)15-32-16(3)22(25)19(14-26)29-32/h6-11H,4-5,12-13,15H2,1-3H3,(H,27,28,33)
  • InChiKey: VPFTUBUUGHYJNO-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
Dengue virus 2 Genome polyprotein Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii ribosomal RNA large subunit methyltransferase J protein Get druggable targets OG5_126871 All targets in OG5_126871
Cryptosporidium parvum Spb1p-like, FtsJ methylase Get druggable targets OG5_126871 All targets in OG5_126871
Plasmodium falciparum ribosomal RNA methyltransferase, putative Get druggable targets OG5_126871 All targets in OG5_126871
Entamoeba histolytica ribosomal RNA methyltransferase, putative Get druggable targets OG5_126871 All targets in OG5_126871
Trypanosoma brucei gambiense FtsJ cell division protein, putative Get druggable targets OG5_126871 All targets in OG5_126871
Neospora caninum ftsJ-like methyltransferase domain-containing protein, putative Get druggable targets OG5_126871 All targets in OG5_126871
Brugia malayi ribosomal RNA methyltransferase Get druggable targets OG5_126871 All targets in OG5_126871
Cryptosporidium hominis FtsJ cell division protein Get druggable targets OG5_126871 All targets in OG5_126871
Plasmodium vivax FtsJ-like methyltransferase, putative Get druggable targets OG5_126871 All targets in OG5_126871
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126871 All targets in OG5_126871
Brugia malayi rRNA methyltransferase Get druggable targets OG5_126871 All targets in OG5_126871
Echinococcus granulosus putative ribosomal RNA methyltransferase/cell division FtsJ protein Get druggable targets OG5_126871 All targets in OG5_126871
Theileria parva rRNA methyltransferase, putative Get druggable targets OG5_126871 All targets in OG5_126871
Schistosoma japonicum Putative rRNA methyltransferase 3, putative Get druggable targets OG5_126871 All targets in OG5_126871
Babesia bovis ribosomal RNA large subunit methyltransferase J family protein Get druggable targets OG5_126871 All targets in OG5_126871
Trypanosoma congolense FtsJ cell division protein, putative Get druggable targets OG5_126871 All targets in OG5_126871
Echinococcus multilocularis rrna methyltransferase 3 Get druggable targets OG5_126871 All targets in OG5_126871
Onchocerca volvulus Putative ribosomal RNA methyltransferase Get druggable targets OG5_126871 All targets in OG5_126871
Schistosoma japonicum expressed protein Get druggable targets OG5_126871 All targets in OG5_126871
Leishmania infantum FtsJ cell division protein, putative Get druggable targets OG5_126871 All targets in OG5_126871
Plasmodium berghei ribosomal RNA methyltransferase, putative Get druggable targets OG5_126871 All targets in OG5_126871
Giardia lamblia FtsJ cell division protein, putative Get druggable targets OG5_126871 All targets in OG5_126871
Candida albicans similar to S. cerevisiae MRM2 (YGL136C) mitochondrial rRNA methyltransferase Get druggable targets OG5_126871 All targets in OG5_126871
Plasmodium vivax ribosomal RNA large subunit methyltransferase J, putative Get druggable targets OG5_126871 All targets in OG5_126871
Leishmania donovani FtsJ cell division protein, putative Get druggable targets OG5_126871 All targets in OG5_126871
Toxoplasma gondii ribosomal RNA methyltransferase (FtsJ) family protein Get druggable targets OG5_126871 All targets in OG5_126871
Candida albicans potential FtsJ-like methyltransferase similar to S. cerevisiae SPB1 (YCL054W) putative rRNA methyltransferase Get druggable targets OG5_126871 All targets in OG5_126871
Plasmodium knowlesi large subunit rRNA methyltransferase, putative Get druggable targets OG5_126871 All targets in OG5_126871
Echinococcus multilocularis ribosomal RNA large subunit methyltransferase Get druggable targets OG5_126871 All targets in OG5_126871
Plasmodium knowlesi ribosomal RNA methyltransferase, putative Get druggable targets OG5_126871 All targets in OG5_126871
Neospora caninum ribosomal RNA large subunit methyltransferase J, putative Get druggable targets OG5_126871 All targets in OG5_126871
Loa Loa (eye worm) ribosomal RNA methyltransferase Get druggable targets OG5_126871 All targets in OG5_126871
Echinococcus granulosus rrna methyltransferase 3 Get druggable targets OG5_126871 All targets in OG5_126871
Plasmodium falciparum large subunit rRNA methyltransferase, putative Get druggable targets OG5_126871 All targets in OG5_126871
Plasmodium berghei large subunit rRNA methyltransferase, putative Get druggable targets OG5_126871 All targets in OG5_126871
Leishmania mexicana FtsJ cell division protein, putative Get druggable targets OG5_126871 All targets in OG5_126871
Plasmodium yoelii FtsJ cell division protein Get druggable targets OG5_126871 All targets in OG5_126871
Schistosoma japonicum ko:K02427 cell division protein methyltransferase FtsJ, putative Get druggable targets OG5_126871 All targets in OG5_126871
Trypanosoma brucei 2'-O-ribose RNA methyltransferase SPB1 homolog Get druggable targets OG5_126871 All targets in OG5_126871
Treponema pallidum cell division protein (ftsJ) Get druggable targets OG5_126871 All targets in OG5_126871
Trypanosoma congolense FtsJ cell division protein, putative Get druggable targets OG5_126871 All targets in OG5_126871
Schistosoma mansoni cell division protein ftsj Get druggable targets OG5_126871 All targets in OG5_126871
Babesia bovis ribosomal RNA large subunit methyltransferase J protein, putative Get druggable targets OG5_126871 All targets in OG5_126871
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126871 All targets in OG5_126871
Schistosoma japonicum ko:K00599 rRNA methyltransferase Spb1 [EC:2.1.1.-], putative Get druggable targets OG5_126871 All targets in OG5_126871
Leishmania braziliensis FtsJ cell division protein, putative Get druggable targets OG5_126871 All targets in OG5_126871
Plasmodium yoelii FtsJ cell division protein, putative Get druggable targets OG5_126871 All targets in OG5_126871
Plasmodium yoelii FtsJ cell division protein, putative Get druggable targets OG5_126871 All targets in OG5_126871
Theileria parva ribosomal RNA methyltransferase, putative Get druggable targets OG5_126871 All targets in OG5_126871
Candida albicans potential FtsJ-like methyltransferase similar to S. cerevisiae SPB1 (YCL054W) putative rRNA methyltransferase Get druggable targets OG5_126871 All targets in OG5_126871
Trichomonas vaginalis ribosomal RNA methyltransferase, putative Get druggable targets OG5_126871 All targets in OG5_126871
Schistosoma mansoni ribosomal RNA methyltransferase Get druggable targets OG5_126871 All targets in OG5_126871

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
Trichomonas vaginalis conserved hypothetical protein 0.0089 0.6851 1
Entamoeba histolytica modulator of drug activity B homolog, putative 0.0022 0 0.5
Entamoeba histolytica iron-sulfur flavoprotein, putative 0.0022 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0089 0.6851 1
Trichomonas vaginalis conserved hypothetical protein 0.0067 0.4569 0.6669
Trichomonas vaginalis conserved hypothetical protein 0.0089 0.6851 1
Trichomonas vaginalis conserved hypothetical protein 0.0089 0.6851 1
Trichomonas vaginalis conserved hypothetical protein 0.0089 0.6851 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0089 0.6851 1
Trichomonas vaginalis conserved hypothetical protein 0.0089 0.6851 1
Trichomonas vaginalis conserved hypothetical protein 0.0089 0.6851 1
Giardia lamblia NADPH oxidoreductase, putative 0.0089 0.6851 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0089 0.6851 1
Giardia lamblia NADPH oxidoreductase, putative 0.0089 0.6851 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0089 0.6851 1
Trichomonas vaginalis conserved hypothetical protein 0.0089 0.6851 1
Giardia lamblia NADPH oxidoreductase, putative 0.0089 0.6851 0.5
Entamoeba histolytica hypothetical protein 0.0022 0 0.5
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0089 0.6851 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0089 0.6851 1
Trichomonas vaginalis conserved hypothetical protein 0.0089 0.6851 1
Schistosoma mansoni lipoxygenase 0.012 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0089 0.6851 1
Trichomonas vaginalis conserved hypothetical protein 0.0089 0.6851 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.012 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15.6 uM Inhibition of dengue virus NS2B-NS3 protease ChEMBL. 25305334
Ki (binding) = 4 uM Inhibition of dengue virus NS2B-NS3 protease ChEMBL. 25305334

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

No literature references available for this target.

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