Detailed information for compound 158980

Basic information

Technical information
  • TDR Targets ID: 158980
  • Name: 2-chloro-6-[[2-chloro-4-(4,6-diamino-2,2-dime thyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzen esulfonyl fluoride
  • MW: 474.337 | Formula: C18H18Cl2FN5O3S
  • H donors: 2 H acceptors: 2 LogP: 2.86 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1=NC(N(C(=N1)N)c1ccc(c(c1)Cl)OCc1cccc(c1S(=O)(=O)F)Cl)(C)C
  • InChi: 1S/C18H18Cl2FN5O3S/c1-18(2)25-16(22)24-17(23)26(18)11-6-7-14(13(20)8-11)29-9-10-4-3-5-12(19)15(10)30(21,27)28/h3-8H,9H2,1-2H3,(H4,22,23,24,25)
  • InChiKey: PBNISSZGQFAIKS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[4-[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]-2-chloro-phenoxy]methyl]-6-chloro-benzenesulfonyl fluoride
  • 2-chloro-6-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-s-triazin-1-yl)phenoxy]methyl]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
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.532 0.532
Echinococcus granulosus smad 0.0008 0.0024 0.0041
Schistosoma mansoni tar DNA-binding protein 0.0127 0.5829 1
Schistosoma mansoni regulator of G protein signaling 0.001 0.0146 0.0251
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0031 0.1156 0.1983
Brugia malayi MH1 domain containing protein 0.0008 0.0024 0.0024
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0024 0.0041
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.1156 0.1983
Echinococcus granulosus segment polarity protein dishevelled 0.001 0.0146 0.0251
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Echinococcus granulosus regulator of G protein signaling 7 0.001 0.0146 0.0251
Schistosoma mansoni dishevelled 0.001 0.0146 0.0251
Echinococcus multilocularis segment polarity protein dishevelled 0.001 0.0146 0.0251
Brugia malayi MH1 domain containing protein 0.0008 0.0024 0.0024
Echinococcus granulosus Smad4 0.0008 0.0024 0.0041
Schistosoma mansoni tar DNA-binding protein 0.0127 0.5829 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.1156 0.1156
Brugia malayi MH2 domain containing protein 0.0008 0.0024 0.0024
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0024 0.0041
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.1156 0.1983
Loa Loa (eye worm) hypothetical protein 0.001 0.0146 0.0146
Trichomonas vaginalis guanine nucleotide exchange factor, putative 0.0007 0 0.5
Echinococcus multilocularis smad 0.0008 0.0024 0.0041
Trichomonas vaginalis ras GTP exchange factor, putative 0.0007 0 0.5
Trypanosoma cruzi hypothetical protein 0.0007 0 0.5
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0213 1 1
Echinococcus granulosus tar DNA binding protein 0.0127 0.5829 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.1156 0.1983
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0024 0.0024
Schistosoma mansoni hypothetical protein 0.0031 0.1156 0.1983
Schistosoma mansoni hypothetical protein 0.0031 0.1156 0.1983
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.001 0.0146 0.0146
Schistosoma mansoni tar DNA-binding protein 0.0127 0.5829 1
Brugia malayi Latrophilin receptor protein 2 0.0031 0.1156 0.1156
Brugia malayi regulator of G-protein signaling egl-10 0.001 0.0146 0.0146
Schistosoma mansoni tar DNA-binding protein 0.0127 0.5829 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.1156 0.1983
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.001 0.0146 0.0146
Brugia malayi MH2 domain containing protein 0.0117 0.532 0.532
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Echinococcus multilocularis regulator of G protein signaling 7 0.001 0.0146 0.0251
Echinococcus granulosus segment polarity protein dishevelled 0.001 0.0146 0.0251
Loa Loa (eye worm) TAR-binding protein 0.0127 0.5829 0.5829
Schistosoma mansoni smad1 5 8 and 0.0008 0.0024 0.0041
Schistosoma mansoni smad 0.0008 0.0024 0.0041
Loa Loa (eye worm) DIX domain-containing protein 0.001 0.0146 0.0146
Brugia malayi DIX domain containing protein 0.001 0.0146 0.0146
Entamoeba histolytica hypothetical protein 0.0007 0 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Schistosoma mansoni Smad4 0.0008 0.0024 0.0041
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.001 0.0146 0.0251
Schistosoma mansoni smad1 5 8 and 0.0008 0.0024 0.0041
Brugia malayi hypothetical protein 0.001 0.0146 0.0146
Brugia malayi RNA recognition motif domain containing protein 0.0127 0.5829 0.5829
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Brugia malayi hypothetical protein 0.001 0.0146 0.0146
Loa Loa (eye worm) hypothetical protein 0.0213 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.444 0.444
Loa Loa (eye worm) hypothetical protein 0.0031 0.1156 0.1156
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Schistosoma mansoni smad1 5 8 and 0.0008 0.0024 0.0041
Brugia malayi Smad1 0.0008 0.0024 0.0024
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.001 0.0146 0.0146
Echinococcus granulosus regulator of G protein signaling 7 0.001 0.0146 0.0251
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Toxoplasma gondii hypothetical protein 0.001 0.0146 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.1156 0.1983
Schistosoma mansoni hypothetical protein 0.0031 0.1156 0.1983
Trichomonas vaginalis ras GTP exchange factor, son of sevenless, putative 0.0007 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0127 0.5829 1
Echinococcus granulosus GPCR family 2 0.0031 0.1156 0.1983
Onchocerca volvulus 0.001 0.0146 0.0146
Brugia malayi MH2 domain containing protein 0.0008 0.0024 0.0024
Echinococcus granulosus Pleckstrin G protein interacting region 0.001 0.0146 0.0251
Brugia malayi TAR-binding protein 0.0127 0.5829 0.5829
Echinococcus multilocularis Smad4 0.0008 0.0024 0.0041
Echinococcus multilocularis regulator of G protein signaling 7 0.001 0.0146 0.0251
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.532 0.532
Loa Loa (eye worm) hypothetical protein 0.001 0.0146 0.0146
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.001 0.0146 0.0251
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0024 0.0024
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0127 0.5829 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.444 0.444
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.292 0.292
Brugia malayi RNA binding protein 0.0127 0.5829 0.5829
Loa Loa (eye worm) hypothetical protein 0.0067 0.292 0.292
Schistosoma mansoni dep domain containing protein 0.001 0.0146 0.0251
Echinococcus multilocularis segment polarity protein dishevelled 0.001 0.0146 0.0251
Schistosoma mansoni dishevelled 0.001 0.0146 0.0251
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0024 0.0041
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.001 0.0146 0.0146
Loa Loa (eye worm) RNA binding protein 0.0127 0.5829 0.5829
Loa Loa (eye worm) hypothetical protein 0.001 0.0146 0.0146
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0127 0.5829 0.5829
Trypanosoma cruzi hypothetical protein 0.0007 0 0.5
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0024 0.0041
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.444 0.444
Schistosoma mansoni z-protein (S1r protein) 0.001 0.0146 0.0251
Trypanosoma cruzi guanine nucleotide releasing protein, putative 0.0007 0 0.5
Schistosoma mansoni hypothetical protein 0.0067 0.292 0.5009
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0024 0.0041
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.1156 0.1156
Loa Loa (eye worm) Smad1 0.0008 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0099 0.444 0.444
Trichomonas vaginalis ras GTP exchange factor, putative 0.0007 0 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0007 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Log 1/C (binding) = 7.42 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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