Detailed information for compound 117129

Basic information

Technical information
  • TDR Targets ID: 117129
  • Name: 4-[[4-amino-6-(2,6-dibromo-4-methylphenoxy)-1 ,3,5-triazin-2-yl]amino]benzonitrile
  • MW: 476.125 | Formula: C17H12Br2N6O
  • H donors: 2 H acceptors: 4 LogP: 4.83 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)Nc1nc(nc(n1)N)Oc1c(Br)cc(cc1Br)C
  • InChi: 1S/C17H12Br2N6O/c1-9-6-12(18)14(13(19)7-9)26-17-24-15(21)23-16(25-17)22-11-4-2-10(8-20)3-5-11/h2-7H,1H3,(H3,21,22,23,24,25)
  • InChiKey: RQDRINOZMJPFLY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[4-amino-6-(2,6-dibromo-4-methyl-phenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
  • 4-[[4-azanyl-6-(2,6-dibromo-4-methyl-phenoxy)-1,3,5-triazin-2-yl]amino]benzenecarbonitrile
  • 4-[[4-amino-6-(2,6-dibromo-4-methyl-phenoxy)-s-triazin-2-yl]amino]benzonitrile
  • 4-{[3-Amino-5-(2,6-dibromo-4-methylphenoxy)1,3,5-triazin-2-yl]amino}benzenecarbonitrile
  • AIDS-108541
  • AIDS108541

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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) sugar transporter 0.00494931 0.033468 0.112449
Plasmodium vivax RNA helicase-1, putative 0.00197587 0.00626349 0.187149
Trypanosoma cruzi heat shock protein 85, putative 0.00240096 0.0101527 0.597597
Schistosoma mansoni heat shock protein 0.00314818 0.0169892 0.0570818
Loa Loa (eye worm) hypothetical protein 0.00752625 0.0570448 0.191664
Loa Loa (eye worm) hypothetical protein 0.033822 0.297628 1
Leishmania major heat shock protein 83-1 0.00314818 0.0169892 1
Trypanosoma cruzi heat shock protein 90, putative 0.00185691 0.0051751 0.304612
Echinococcus multilocularis eukaryotic initiation factor 4A 0.00197587 0.00626349 0.0210447
Schistosoma mansoni transmemberane protein 0.033822 0.297628 1
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.00494931 0.033468 0.112449
Leishmania major heat shock protein 83-1 0.00314818 0.0169892 1
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0168654 0.14249 0.478751
Trypanosoma brucei heat shock protein, putative 0.00314818 0.0169892 1
Plasmodium falciparum hexose transporter 0.00494931 0.033468 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.033822 0.297628 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.00494931 0.033468 0.112449
Echinococcus granulosus nervana 2 0.033822 0.297628 1
Trypanosoma brucei heat shock protein, putative 0.00314818 0.0169892 1
Leishmania major heat shock protein 83-1 0.00314818 0.0169892 1
Echinococcus multilocularis nervana 2 0.033822 0.297628 1
Trichomonas vaginalis heat shock protein, putative 0.00240096 0.0101527 0.303355
Loa Loa (eye worm) hypothetical protein 0.0116667 0.0949261 0.318942
Trypanosoma cruzi heat shock protein 85, putative 0.00314818 0.0169892 1
Leishmania major heat shock protein 83-1 0.00314818 0.0169892 1
Trypanosoma cruzi Heat shock protein 83, putative 0.00314818 0.0169892 1
Echinococcus granulosus heat shock protein 0.00314818 0.0169892 0.0570818
Trypanosoma brucei heat shock protein 90, putative 0.00314818 0.0169892 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.00197587 0.00626349 0.187149
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.00494931 0.033468 0.112449
Echinococcus granulosus heat shock protein 90 0.00314818 0.0169892 0.0570818
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.00240096 0.0101527 0.0341119
Echinococcus granulosus endoplasmin 0.00240096 0.0101527 0.0341119
Leishmania major heat shock protein 83-1 0.00314818 0.0169892 1
Plasmodium vivax hexose transporter 0.00494931 0.033468 1
Schistosoma mansoni glucose transport protein 0.00494931 0.033468 0.112449
Schistosoma mansoni heat shock protein 0.00314818 0.0169892 0.0570818
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.00494931 0.033468 0.112449
Echinococcus multilocularis nervana 2 0.033822 0.297628 1
Giardia lamblia Grp94/Hsp90 0.00240096 0.0101527 0.0765868
Trichomonas vaginalis conserved hypothetical protein 0.00494931 0.033468 1
Trichomonas vaginalis heat shock protein, putative 0.0020385 0.00683649 0.20427
Trypanosoma cruzi heat shock protein 90, putative 0.00314818 0.0169892 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.033822 0.297628 1
Echinococcus granulosus nervana 2 0.033822 0.297628 1
Treponema pallidum heat shock protein 90 0.00240096 0.0101527 1
Echinococcus multilocularis nervana 2 0.0168654 0.14249 0.478751
Mycobacterium leprae probable proteasome (alpha subunit) PrcA 0.110591 1 1
Onchocerca volvulus 0.0168654 0.14249 0.478751
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.033822 0.297628 1
Leishmania major heat shock protein 83-1 0.00314818 0.0169892 1
Loa Loa (eye worm) hypothetical protein 0.033822 0.297628 1
Leishmania major heat shock protein 83-1 0.00314818 0.0169892 1
Schistosoma mansoni endoplasmin 0.00314818 0.0169892 0.0570818
Leishmania major heat shock protein 83-1 0.00314818 0.0169892 1
Trypanosoma brucei heat shock protein 90, putative 0.00314818 0.0169892 1
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.00197587 0.00626349 0.0210447
Brugia malayi Endoplasmin precursor 0.00314818 0.0169892 0.178972
Echinococcus granulosus nervana 2 0.0168654 0.14249 0.478751
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0168654 0.14249 0.478751
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.00197587 0.00626349 0.187149
Plasmodium vivax heat shock protein 86, putative 0.00314818 0.0169892 0.507624
Echinococcus multilocularis heat shock protein 90 0.00314818 0.0169892 0.0570818
Echinococcus multilocularis heat shock protein 0.00314818 0.0169892 0.0570818
Echinococcus granulosus eukaryotic initiation factor 4A III 0.00197587 0.00626349 0.0210447
Toxoplasma gondii facilitative glucose transporter GT1 0.00494931 0.033468 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.00197587 0.00626349 0.0210447
Echinococcus multilocularis nervana 2 0.0168654 0.14249 0.478751
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.00197587 0.00626349 0.187149
Schistosoma mansoni glucose transport protein 0.00494931 0.033468 0.112449
Leishmania major heat shock protein 83-1 0.00314818 0.0169892 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.033822 0.297628 1
Echinococcus granulosus General substrate transporter 0.00466552 0.0308715 0.103725
Leishmania major eukaryotic initiation factor 4a, putative 0.00197587 0.00626349 0.368676
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.00240096 0.0101527 0.5
Mycobacterium ulcerans proteasome PrcA 0.110591 1 1
Loa Loa (eye worm) hypothetical protein 0.00752625 0.0570448 0.191664
Brugia malayi Sugar transporter family protein 0.00494931 0.033468 0.352569
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.00197587 0.00626349 0.0210447
Trypanosoma brucei heat shock protein, putative 0.00314818 0.0169892 1
Trypanosoma cruzi heat shock protein 85, putative 0.00314818 0.0169892 1
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.00240096 0.0101527 0.00391369
Onchocerca volvulus 0.033822 0.297628 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.00197587 0.00626349 0.187149
Giardia lamblia Hypothetical protein 0.00752625 0.0570448 1
Echinococcus multilocularis heat shock protein 90 0.00240096 0.0101527 0.0341119
Plasmodium vivax endoplasmin, putative 0.00314818 0.0169892 0.507624
Schistosoma mansoni endoplasmin 0.00314818 0.0169892 0.0570818
Plasmodium falciparum heat shock protein 90 0.00314818 0.0169892 0.507624
Trypanosoma cruzi heat shock protein 90, putative 0.00240096 0.0101527 0.597597
Entamoeba histolytica heat shock protein 90, putative 0.00314818 0.0169892 1
Schistosoma mansoni glucose transport protein 0.00494931 0.033468 0.112449
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.033822 0.297628 1
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.110591 1 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.00314818 0.0169892 0.211213
Echinococcus granulosus nervana 2 0.0168654 0.14249 0.478751
Trypanosoma brucei heat shock protein, putative 0.00314818 0.0169892 1
Echinococcus granulosus heat shock protein 90 0.00240096 0.0101527 0.0341119
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.00494931 0.033468 0.112449
Plasmodium falciparum endoplasmin, putative 0.0020385 0.00683649 0.20427
Leishmania major eukaryotic initiation factor 4a, putative 0.00197587 0.00626349 0.368676
Giardia lamblia Heat shock protein HSP 90-alpha 0.00240096 0.0101527 0.0765868
Brugia malayi heat shock protein 90 0.00314818 0.0169892 0.178972
Brugia malayi Fibroblast growth factor family protein 0.00752625 0.0570448 0.600939
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.00197587 0.00626349 0.0210447
Leishmania major heat shock protein 83-1 0.00314818 0.0169892 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0168654 0.14249 0.478751
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.033822 0.297628 1
Trypanosoma brucei heat shock protein, putative 0.00314818 0.0169892 1
Loa Loa (eye worm) heat shock protein 90 0.00314818 0.0169892 0.0570818
Echinococcus granulosus eukaryotic initiation factor 4A 0.00197587 0.00626349 0.0210447
Trichomonas vaginalis endoplasmin, putative 0.0020385 0.00683649 0.20427
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.00197587 0.00626349 0.368676
Leishmania major heat shock protein 83-1 0.00314818 0.0169892 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.00494931 0.033468 0.112449
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.033822 0.297628 1
Trichomonas vaginalis heat shock protein, putative 0.00240096 0.0101527 0.303355
Trypanosoma brucei heat shock protein, putative 0.00314818 0.0169892 1
Toxoplasma gondii heat shock protein 90, putative 0.00314818 0.0169892 0.507624
Toxoplasma gondii heat shock protein HSP90 0.00314818 0.0169892 0.507624
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.00494931 0.033468 0.112449
Leishmania major heat shock protein 83-1 0.00314818 0.0169892 1
Loa Loa (eye worm) hypothetical protein 0.00197587 0.00626349 0.0210447
Brugia malayi Fibroblast growth factor family protein 0.00752625 0.0570448 0.600939
Trypanosoma brucei heat shock protein, putative 0.00314818 0.0169892 1
Brugia malayi eukaryotic initiation factor 4A 0.00197587 0.00626349 0.0659828
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0168654 0.14249 0.478751
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.00197587 0.00626349 0.368676
Leishmania major heat shock protein 83-1 0.00314818 0.0169892 1
Trichomonas vaginalis heat shock protein, putative 0.00240096 0.0101527 0.303355
Trypanosoma brucei heat shock protein, putative 0.00314818 0.0169892 1
Leishmania major heat shock protein 83-1 0.00314818 0.0169892 1
Loa Loa (eye worm) endoplasmin 0.00314818 0.0169892 0.0570818
Trichomonas vaginalis heat shock protein, putative 0.00314818 0.0169892 0.507624
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.033822 0.297628 1
Entamoeba histolytica heat shock protein 90, putative 0.00314818 0.0169892 1
Echinococcus multilocularis General substrate transporter 0.00466552 0.0308715 0.103725
Leishmania major heat shock protein 83-1 0.00314818 0.0169892 1
Trypanosoma cruzi heat shock protein 85, putative 0.00314818 0.0169892 1
Trypanosoma brucei Heat shock protein 83, putative 0.00314818 0.0169892 1
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.00197587 0.00626349 0.187149
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.00240096 0.0101527 0.597597
Leishmania major heat shock protein 83-1 0.00314818 0.0169892 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.00494931 0.033468 0.112449
Echinococcus multilocularis endoplasmin 0.00240096 0.0101527 0.0341119
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.00197587 0.00626349 0.368676
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.00197587 0.00626349 0.368676
Schistosoma mansoni hypothetical protein 0.00494931 0.033468 0.112449
Leishmania major heat shock protein 83-1 0.00314818 0.0169892 1
Brugia malayi Protein kinase domain containing protein 0.0116667 0.0949261 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.002 uM Inhibitory activity against LAI strain of HIV-I in MT-4 cell was determined ChEMBL. 11527704
IC50 (functional) = 0.005 uM Inhibitory activity against 103N strain of HIV-I in MT-4 cell was determined ChEMBL. 11527704
IC50 (functional) = 0.017 uM Inhibitory activity against 181C strain of HIV-I in MT-4 cell was determined ChEMBL. 11527704
IC50 (functional) = 0.019 uM Inhibitory activity against 100I strain of HIV-I in MT-4 cell was determined ChEMBL. 11527704
IC50 (functional) = 0.415 uM Inhibitory activity against 188L strain of HIV-1 in MT-4 cell was determined ChEMBL. 11527704
IC50 (functional) = 0.43 uM Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesiense STIB-900 assessed as reduction in parasite growth after 72 hrs ChEMBL. 25199582
IC50 (functional) = 1.37 uM Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Squib427 assessed as reduction in parasite growth after 72 hrs ChEMBL. 25199582
IC50 (functional) = 2.52 uM Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL2 infected in human MRC5 SV2 cells assessed as parasite growth inhibition after 168 hrs by beta-galactosidase assay ChEMBL. 25199582
IC50 (functional) = 8 uM Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in primary peritoneal mouse macrophages assessed as reduction in parasite burdun ChEMBL. 25199582
IC50 (functional) = 14.54 uM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 infected in human O positive erythrocyte assessed as reduction in parasitemia after 72 hrs ChEMBL. 25199582

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 25199582
Leishmania infantum ChEMBL23 25199582
Trypanosoma brucei gambiense 25199582
Plasmodium falciparum 25199582

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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