Detailed information for compound 969294

Basic information

Technical information
  • TDR Targets ID: 969294
  • Name: 4-[[4-amino-6-[(2,6-dibromo-4-methylphenyl)am ino]-1,3,5-triazin-2-yl]amino]benzonitrile
  • MW: 475.14 | Formula: C17H13Br2N7
  • H donors: 3 H acceptors: 4 LogP: 4.84 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)Nc1nc(nc(n1)N)Nc1c(Br)cc(cc1Br)C
  • InChi: 1S/C17H13Br2N7/c1-9-6-12(18)14(13(19)7-9)23-17-25-15(21)24-16(26-17)22-11-4-2-10(8-20)3-5-11/h2-7H,1H3,(H4,21,22,23,24,25,26)
  • InChiKey: NIUSPLDPGYTQOP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[4-amino-6-[(2,6-dibromo-4-methyl-phenyl)amino]-1,3,5-triazin-2-yl]amino]benzonitrile
  • 4-[[4-amino-6-[(2,6-dibromo-4-methyl-phenyl)amino]-s-triazin-2-yl]amino]benzonitrile
  • AIDS-168651
  • AIDS168651
  • Benzonitrile, 4-[[4-amino-6-[(2,6-dibromo-4-methylphenyl)amino]-1,3,5-triazin-2-yl]amino]-
  • R153430

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
Chlamydia trachomatis oxoacyl-ACP synthase III 0.032019 0.5 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.032019 0.5 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.032019 0.5 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.032019 0.5 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.032019 0.5 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.032019 0.5 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.032019 0.5 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.032019 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Trypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Squib427 infected in Swiss mouse assessed as survivors on day 14 post infection at 25 mg/kg first dose through orally and next four dosed administered intraperitoneally for 4 days ChEMBL. 25199582
Activity (functional) Trypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Squib427 infected in Swiss mouse assessed as survivors on day 14 post infection at 80 mg/kg first dose through orally and next four dosed administered intraperitoneally for 4 days ChEMBL. 25199582
Activity (functional) Trypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Squib427 infected in Swiss mouse assessed as survivors on day 14 post infection at 50 mg/kg first dose through orally and next four dosed administered intraperitoneally for 4 days ChEMBL. 25199582
IC50 (functional) = 0.08 uM Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesiense STIB-900 assessed as reduction in parasite growth after 72 hrs ChEMBL. 25199582
IC50 (functional) = 0.12 uM Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Squib427 assessed as reduction in parasite growth after 72 hrs ChEMBL. 25199582
IC50 (functional) = 6.65 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) = 17.69 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
IC50 (functional) > 64 uM Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in primary peritoneal mouse macrophages assessed as reduction in parasite burdun ChEMBL. 25199582
Inhibition (functional) = 41 % Trypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Squib427 infected in Swiss mouse assessed as reduction in parasitemia at 50 mg/kg first dose through orally and next four dosed administered intraperitoneally for 4 days ChEMBL. 25199582
MST (functional) = 7 day Trypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Squib427 infected in Swiss mouse assessed as mean survival time at 25 mg/kg first dose through orally and next four dosed administered intraperitoneally for 4 days (Rvb = 7.2 days) ChEMBL. 25199582
MST (functional) = 8 day Trypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Squib427 infected in Swiss mouse assessed as mean survival time at 50 mg/kg first dose through orally and next four dosed administered intraperitoneally for 4 days (Rvb = 7.2 days) ChEMBL. 25199582
MST (functional) = 9 day Trypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Squib427 infected in Swiss mouse assessed as mean survival time at 80 mg/kg first dose through orally and next four dosed administered intraperitoneally for 4 days (Rvb = 7.2 days) ChEMBL. 25199582
Stabilty (ADMET) = 18 % Metabolic stability in mouse liver microsomes assessed as compound remaining after 15 mins by UPLC analysis ChEMBL. 25199582
Stabilty (ADMET) = 26 % Metabolic stability in human liver microsomes assessed as compound remaining after 15 mins by UPLC analysis ChEMBL. 25199582

Phenotypes

Whole-cell/tissue/organism interactions

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

No literature references available for this target.

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