Detailed information for compound 116949

Basic information

Technical information
  • TDR Targets ID: 116949
  • Name: 4-[[4-amino-6-[(2,4,6-trimethylphenyl)methyl] -1,3,5-triazin-2-yl]amino]benzonitrile
  • MW: 344.413 | Formula: C20H20N6
  • H donors: 2 H acceptors: 4 LogP: 4.27 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)Nc1nc(nc(n1)N)Cc1c(C)cc(cc1C)C
  • InChi: 1S/C20H20N6/c1-12-8-13(2)17(14(3)9-12)10-18-24-19(22)26-20(25-18)23-16-6-4-15(11-21)5-7-16/h4-9H,10H2,1-3H3,(H3,22,23,24,25,26)
  • InChiKey: IUPJIZMROJUUDI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[4-azanyl-6-[(2,4,6-trimethylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzenecarbonitrile
  • 4-[[4-amino-6-(2,4,6-trimethylbenzyl)-s-triazin-2-yl]amino]benzonitrile
  • 4-({3-Amino-5-[(2,4,6-trimethylphenyl)methyl]1,3,5-triazin-2-yl}amino)benzenecarbonitrile
  • AIDS-108529
  • AIDS108529

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
Trichomonas vaginalis guanylate cyclase, putative 0.0027 0.0241 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0181 0.4147 1
Onchocerca volvulus 0.0027 0.0241 0.058
Echinococcus multilocularis lipoxygenase domain containing protein 0.0086 0.1721 0.1721
Loa Loa (eye worm) doublecortin family protein 0.0086 0.1721 0.1721
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.078 0.078
Loa Loa (eye worm) transcription factor SMAD2 0.0236 0.553 0.553
Schistosoma mansoni loxhd1 0.0086 0.1721 0.1721
Schistosoma mansoni single-minded 0.0105 0.2204 0.2204
Brugia malayi hypothetical protein 0.0086 0.1721 0.1721
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0412 1 1
Trichomonas vaginalis guanylate cyclase, putative 0.0027 0.0241 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0391 0.0391
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0241 1
Brugia malayi MH2 domain containing protein 0.0236 0.553 0.553
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.078 0.078
Entamoeba histolytica G protein alpha subunit, putative 0.0018 0 0.5
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0027 0.0241 1
Brugia malayi PAS domain containing protein 0.0105 0.2204 0.2204
Brugia malayi TAR-binding protein 0.0184 0.4227 0.4227
Echinococcus granulosus Polycystic kidney disease protein 0.0086 0.1721 0.1721
Leishmania major protein kinase, putative 0.0031 0.034 0.0752
Loa Loa (eye worm) hypothetical protein 0.0086 0.1721 0.1721
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0412 1 1
Trichomonas vaginalis adenylate cyclase, type VII, putative 0.0027 0.0241 1
Schistosoma mansoni tar DNA-binding protein 0.0184 0.4227 0.4227
Trypanosoma brucei PAB1-binding protein , putative 0.0079 0.1559 0.5
Mycobacterium ulcerans putative regulatory protein 0.0077 0.1515 0.5
Echinococcus granulosus RUN 0.0086 0.1721 0.1721
Loa Loa (eye worm) hypothetical protein 0.0027 0.0241 0.0241
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0027 0.0241 0.0241
Toxoplasma gondii LsmAD domain-containing protein 0.0079 0.1559 0.5
Echinococcus granulosus tar DNA binding protein 0.0184 0.4227 0.4227
Schistosoma mansoni lipoxygenase 0.0086 0.1721 0.1721
Loa Loa (eye worm) hypothetical protein 0.0033 0.0391 0.0391
Brugia malayi hypothetical protein 0.0051 0.0847 0.0847
Mycobacterium leprae Possible regulatory protein 0.0027 0.0241 0.5
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0027 0.0241 1
Onchocerca volvulus 0.0077 0.1515 0.3653
Loa Loa (eye worm) hypothetical protein 0.0086 0.1721 0.1721
Trypanosoma cruzi PAB1-binding protein , putative 0.0079 0.1559 1
Echinococcus multilocularis RUN 0.0086 0.1721 0.1721
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0412 1 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0377 0.9107 0.9107
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0027 0.0241 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.4147 0.4147
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0377 0.9107 0.9107
Brugia malayi hypoxia-induced factor 1 0.0324 0.7762 0.7762
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0036 0.0452 0.0452
Schistosoma mansoni tar DNA-binding protein 0.0184 0.4227 0.4227
Trichomonas vaginalis adenylate cyclase, putative 0.0027 0.0241 1
Onchocerca volvulus 0.0086 0.1721 0.4151
Trypanosoma cruzi PAB1-binding protein , putative 0.0079 0.1559 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0412 1 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0377 0.9107 0.9107
Leishmania major hypothetical protein, conserved 0.0079 0.1559 1
Brugia malayi bHLH-PAS transcription factor 0.0077 0.1515 0.1515
Schistosoma mansoni rab6-interacting 0.0086 0.1721 0.1721
Schistosoma mansoni aryl hydrocarbon receptor 0.0105 0.2204 0.2204
Brugia malayi hypothetical protein 0.0086 0.1721 0.1721
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0241 1
Echinococcus granulosus aryl hydrocarbon receptor 0.0027 0.0241 0.0241
Brugia malayi hypothetical protein 0.0079 0.1559 0.1559
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.078 0.078
Schistosoma mansoni tar DNA-binding protein 0.0184 0.4227 0.4227
Brugia malayi RNA binding protein 0.0184 0.4227 0.4227
Onchocerca volvulus 0.0086 0.1721 0.4151
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0377 0.9107 0.9107
Echinococcus multilocularis tar DNA binding protein 0.0184 0.4227 0.4227
Brugia malayi N-terminal motif family protein 0.0181 0.4147 0.4147
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0412 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0236 0.553 0.553
Loa Loa (eye worm) RNA binding protein 0.0184 0.4227 0.4227
Echinococcus multilocularis Polycystic kidney disease protein 0.0086 0.1721 0.1721
Brugia malayi Doublecortin family protein 0.0086 0.1721 0.1721
Schistosoma mansoni polycystin 1-related 0.0086 0.1721 0.1721
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0036 0.0452 0.0452
Schistosoma mansoni hypothetical protein 0.0036 0.0452 0.0452
Echinococcus granulosus lipoxygenase domain containing protein 0.0086 0.1721 0.1721
Loa Loa (eye worm) hypothetical protein 0.0351 0.8451 0.8451
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0027 0.0241 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.1559 0.1559
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0241 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0086 0.1721 0.1721
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0027 0.0241 0.0241
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0027 0.0241 0.0241
Loa Loa (eye worm) hypothetical protein 0.0048 0.078 0.078
Brugia malayi RNA recognition motif domain containing protein 0.0184 0.4227 0.4227
Loa Loa (eye worm) hypoxia-induced factor 1 0.0324 0.7762 0.7762
Echinococcus multilocularis transfer RNA-Lys 0.0077 0.1515 0.1515
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0412 1 1
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0027 0.0241 1
Loa Loa (eye worm) TAR-binding protein 0.0184 0.4227 0.4227
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0377 0.9107 0.9107
Schistosoma mansoni tar DNA-binding protein 0.0184 0.4227 0.4227
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0184 0.4227 0.4227
Plasmodium vivax multidomain scavenger receptor, putative 0.0086 0.1721 1
Schistosoma mansoni tar DNA-binding protein 0.0184 0.4227 0.4227
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0412 1 1
Schistosoma mansoni hypothetical protein 0.0033 0.0391 0.0391
Echinococcus multilocularis aryl hydrocarbon receptor 0.0027 0.0241 0.0241
Echinococcus granulosus single minded 2 0.0077 0.1515 0.1515
Echinococcus multilocularis lipoxygenase domain containing protein 0.0086 0.1721 0.1721
Schistosoma mansoni rab6-interacting 0.0086 0.1721 0.1721
Schistosoma mansoni hypothetical protein 0.0086 0.1721 0.1721
Plasmodium falciparum LCCL domain-containing protein 0.0086 0.1721 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0412 1 1
Brugia malayi hypothetical protein 0.0351 0.8451 0.8451

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.0008 uM Inhibitory activity against LAI strain of HIV-I in MT-4 cell was determined ChEMBL. 11527704
IC50 (functional) = 0.003 uM Inhibitory activity against 103N strain of HIV-I in MT-4 cell was determined ChEMBL. 11527704
IC50 (functional) = 0.015 uM Inhibitory activity against 181C strain of HIV-I in MT-4 cell was determined ChEMBL. 11527704
IC50 (functional) = 0.045 uM Inhibitory activity against 188L strain of HIV-1 in MT-4 cell was determined ChEMBL. 11527704
IC50 (functional) = 0.082 uM Inhibitory activity against 100I strain of HIV-I in MT-4 cell was determined ChEMBL. 11527704

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.

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