Detailed information for compound 115077

Basic information

Technical information
  • TDR Targets ID: 115077
  • Name: 4-[[5-bromo-4-(2,4,6-trimethylanilino)pyrimid in-2-yl]amino]benzonitrile
  • MW: 408.294 | Formula: C20H18BrN5
  • H donors: 2 H acceptors: 3 LogP: 5.46 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)Nc1ncc(c(n1)Nc1c(C)cc(cc1C)C)Br
  • InChi: 1S/C20H18BrN5/c1-12-8-13(2)18(14(3)9-12)25-19-17(21)11-23-20(26-19)24-16-6-4-15(10-22)5-7-16/h4-9,11H,1-3H3,(H2,23,24,25,26)
  • InChiKey: XWKZZWVTKKGHMR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[5-bromo-4-(2,4,6-trimethylanilino)-2-pyrimidinyl]amino]benzonitrile
  • 4-[[5-bromo-4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl]amino]benzenecarbonitrile
  • 4-[(5-bromo-4-mesidino-pyrimidin-2-yl)amino]benzonitrile
  • 4-[[5-bromo-4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl]amino]benzonitrile
  • 4-[[5-bromo-4-[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]benzonitrile
  • 4-({5-Bromo-4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzenecarbonitrile
  • AIDS-108506
  • AIDS108506

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 flap endonuclease-1, putative 0.0074 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 1 1
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0065 0.5143 0.5
Plasmodium falciparum DNA repair protein RAD2, putative 0.0074 1 1
Echinococcus multilocularis DNA repair protein complementing XP G cells 0.0074 1 1
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0065 0.5143 0.5
Brugia malayi Flap endonuclease-1 0.0065 0.5143 1
Toxoplasma gondii XPG N-terminal domain-containing protein 0.0074 1 1
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0065 0.5143 0.5
Giardia lamblia Flap structure-specific endonuclease 0.0065 0.5143 0.5
Plasmodium vivax DNA repair protein RAD2, putative 0.0074 1 1
Schistosoma mansoni xp-G/rad2 DNA repair endonuclease family 0.0074 1 1
Entamoeba histolytica DNA-repair protein, putative 0.0074 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.006 uM Effective concentration of thecompound to inhibit HIV-1 mutant LAI replication in HIV-infected MT-4 cells ChEMBL. 15771411
EC50 (functional) = 0.006 uM Effective concentration of thecompound to inhibit HIV-1 mutant LAI replication in HIV-infected MT-4 cells ChEMBL. 15771411
EC50 (functional) = 0.007 uM Effective concentration of thecompound to inhibit HIV-1 mutant K103N replication in HIV-infected MT-4 cells ChEMBL. 15771411
EC50 (functional) = 0.007 uM Effective concentration of thecompound to inhibit HIV-1 mutant K103N replication in HIV-infected MT-4 cells ChEMBL. 15771411
EC50 (functional) = 0.011 uM Effective concentration of thecompound to inhibit HIV-1 mutant L100I replication in HIV-infected MT-4 cells ChEMBL. 15771411
EC50 (functional) = 0.011 uM Effective concentration of thecompound to inhibit HIV-1 mutant L100I replication in HIV-infected MT-4 cells ChEMBL. 15771411
EC50 (functional) = 0.027 uM Effective concentration of thecompound to inhibit HIV-1 mutant Y188L replication in HIV-infected MT-4 cells ChEMBL. 15771411
EC50 (functional) = 0.027 uM Effective concentration of thecompound to inhibit HIV-1 mutant Y188L replication in HIV-infected MT-4 cells ChEMBL. 15771411
EC50 (functional) = 0.036 uM Effective concentration of thecompound to inhibit HIV-1 mutant Y181C replication in HIV-infected MT-4 cells ChEMBL. 15771411
EC50 (functional) = 0.036 uM Effective concentration of thecompound to inhibit HIV-1 mutant Y181C replication in HIV-infected MT-4 cells ChEMBL. 15771411
EC50 (functional) = 0.28 uM Effective concentration of thecompound to inhibit HIV-1 mutant K103N+Y181C replication in HIV-infected MT-4 cells ChEMBL. 15771411
EC50 (functional) = 0.28 uM Effective concentration of thecompound to inhibit HIV-1 mutant K103N+Y181C replication in HIV-infected MT-4 cells ChEMBL. 15771411
EC50 (functional) = 0.35 uM Effective concentration of thecompound to inhibit HIV-1 mutant L100I+K103N replication in HIV-infected MT-4 cells ChEMBL. 15771411
EC50 (functional) = 0.35 uM Effective concentration of thecompound to inhibit HIV-1 mutant L100I+K103N replication in HIV-infected MT-4 cells ChEMBL. 15771411
IC50 (functional) = 0.0055 uM Inhibitory activity against LAI strain of HIV-I in MT-4 cells ChEMBL. 11527705
IC50 (functional) = 0.0073 uM Inhibitory activity against 103N strain of HIV-I in MT-4 cells ChEMBL. 11527705
IC50 (functional) = 0.011 uM Inhibitory activity against 100I strain of HIV-I in MT-4 cells ChEMBL. 11527705
IC50 (functional) = 0.027 uM Inhibitory activity against 188L strain of HIV-I in MT-4 cells ChEMBL. 11527705
IC50 (functional) = 0.036 uM Inhibitory activity against 181C strain of HIV-I in MT-4 cells ChEMBL. 11527705
IC50 (functional) = 0.283 uM Inhibitory activity against 103N strain and 181C strain of HIV-I in MT-4 cells ChEMBL. 11527705
IC50 (functional) = 0.348 uM Inhibitory activity against 100I strain and 103N strain of HIV-I in MT-4 cells ChEMBL. 11527705

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15771411

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

2 literature references were collected for this gene.

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