Detailed information for compound 157806

Basic information

Technical information
  • TDR Targets ID: 157806
  • Name: 3-[[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-tria zin-1-yl)phenyl]-2-phenylpropanoyl]amino]benz enesulfonyl fluoride
  • MW: 522.594 | Formula: C26H27FN6O3S
  • H donors: 3 H acceptors: 3 LogP: 2.9 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C(c1ccccc1)Cc1ccc(cc1)N1C(=NC(=NC1(C)C)N)N)Nc1cccc(c1)S(=O)(=O)F
  • InChi: 1S/C26H27FN6O3S/c1-26(2)32-24(28)31-25(29)33(26)20-13-11-17(12-14-20)15-22(18-7-4-3-5-8-18)23(34)30-19-9-6-10-21(16-19)37(27,35)36/h3-14,16,22H,15H2,1-2H3,(H,30,34)(H4,28,29,31,32)
  • InChiKey: AYZLXWDWGUOPJA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-phenyl-propanoyl]amino]benzenesulfonyl fluoride
  • 3-[[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-1-oxo-2-phenylpropyl]amino]benzenesulfonyl fluoride
  • 3-[[3-[4-[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]phenyl]-2-phenyl-propanoyl]amino]benzenesulfonyl fluoride
  • 3-[[3-[4-(4,6-diamino-2,2-dimethyl-s-triazin-1-yl)phenyl]-2-phenyl-propanoyl]amino]benzenesulfonyl fluoride

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
Echinococcus granulosus serine:threonine protein kinase haspin 0.0066 0.3213 0.3213
Giardia lamblia Kinase, CMGC DYRK 0.0052 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0052 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0096 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0 0.5
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0096 1 1
Entamoeba histolytica protein kinase, putative 0.0096 1 1
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0066 0.3213 0.3213
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0066 0.3213 0.3213
Schistosoma mansoni hypothetical protein 0.0066 0.3213 0.3213
Entamoeba histolytica protein kinase, putative 0.0096 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0 0.5
Echinococcus granulosus serine:threonine protein kinase haspin 0.0066 0.3213 0.3213
Echinococcus granulosus dual specificity 0.0096 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.9786 0.9786
Trichomonas vaginalis CMGC family protein kinase 0.0052 0 0.5
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0096 1 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.0066 0.3213 0.3213
Trichomonas vaginalis CMGC family protein kinase 0.0052 0 0.5
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0096 1 1
Loa Loa (eye worm) haspin protein kinase 0.0066 0.3213 0.3213
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0096 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0 0.5
Brugia malayi GSG2 0.0066 0.3213 0.3213
Loa Loa (eye worm) hypothetical protein 0.0095 0.9786 0.9786
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0052 0 0.5
Loa Loa (eye worm) haspin protein kinase 0.0066 0.3213 0.3213
Echinococcus multilocularis dual specificity 0.0096 1 1
Brugia malayi hypothetical protein 0.0066 0.3213 0.3213
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0096 1 1
Entamoeba histolytica hypothetical protein 0.0096 1 1
Loa Loa (eye worm) haspin protein kinase 0.0067 0.3426 0.3426
Entamoeba histolytica protein kinase domain containing protein 0.0096 1 1

Activities

Activity type Activity value Assay description Source Reference
Log 1/C (binding) = 6.89 Inhibition of dihydrofolate reductase from L1210 leukemia tumors ChEMBL. 1895302

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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