Detailed information for compound 604526

Basic information

Technical information
  • TDR Targets ID: 604526
  • Name: 5-(4-fluorophenyl)-7-phenyl-2,3-dihydroimidaz o[2,3-b][1,3]thiazol-4-ium bromide
  • MW: 377.274 | Formula: C17H14BrFN2S
  • H donors: 0 H acceptors: 0 LogP: 5.09 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)c1c[n+](c2n1CCS2)c1ccccc1.[Br-]
  • InChi: 1S/C17H14FN2S.BrH/c18-14-8-6-13(7-9-14)16-12-20(15-4-2-1-3-5-15)17-19(16)10-11-21-17;/h1-9,12H,10-11H2;1H/q+1;/p-1
  • InChiKey: VWMUXTXLYQWOPX-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

  • 5-(4-fluorophenyl)-7-phenyl-2,3-dihydroimidazo[2,3-b]thiazol-4-ium bromide
  • T0507-2163

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
Brugia malayi Disco-interacting protein 2 homolog 0.00515262 0.0191906 0.0191906
Echinococcus multilocularis histone h3 methyltransferase 0.0171719 0.231348 1
Loa Loa (eye worm) Skb1 methyltransferase 0.00863599 0.0806773 0.0806773
Echinococcus multilocularis protein arginine N methyltransferase 5 0.00863599 0.0806773 0.348727
Loa Loa (eye worm) hypothetical protein 0.0171719 0.231348 0.231348
Echinococcus granulosus protein arginine N methyltransferase 5 0.00863599 0.0806773 0.131957
Schistosoma mansoni shk1 kinase-binding protein 0.00863599 0.0806773 0.348727
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.00515262 0.0191906 0.0829514
Brugia malayi Histone-lysine N-methyltransferase, H3 lysine-79 specific 0.0171719 0.231348 0.231348
Trypanosoma brucei arginine N-methyltransferase, type II 0.00554808 0.0261711 0.5
Loa Loa (eye worm) hypothetical protein 0.0607179 1 1
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0607179 1 1
Schistosoma mansoni histone J3 methyltransferase 0.0171719 0.231348 1
Onchocerca volvulus 0.00515262 0.0191906 1
Loa Loa (eye worm) hypothetical protein 0.0607179 1 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0112177 0.126248 1
Brugia malayi NNMT/PNMT/TEMT family protein 0.0607179 1 1
Trypanosoma cruzi arginine N-methyltransferase, type II, putative 0.00554808 0.0261711 0.5
Echinococcus granulosus disco interacting protein 2 0.00515262 0.0191906 0.0313884
Trichomonas vaginalis shk1 kinase-binding protein, putative 0.00554808 0.0261711 0.5
Trichomonas vaginalis shk1 kinase-binding protein, putative 0.00554808 0.0261711 0.5
Brugia malayi Skb1 methyltransferase family protein 0.00863599 0.0806773 0.0806773
Echinococcus granulosus probable protein arginine n-methyltransferase 0.0387023 0.611391 1
Echinococcus multilocularis disco interacting protein 2 0.00515262 0.0191906 0.0829514
Echinococcus granulosus histone h3 methyltransferase 0.0171719 0.231348 0.378395
Leishmania major arginine N-methyltransferase, type II, putative;with=GeneDB:Tb927.10.640 0.00554808 0.0261711 0.5
Toxoplasma gondii hypothetical protein 0.0112177 0.126248 1
Entamoeba histolytica Skb1 methyltransferase, putative 0.00863599 0.0806773 0.5
Loa Loa (eye worm) hypothetical protein 0.00515262 0.0191906 0.0191906
Plasmodium vivax protein arginine N-methyltransferase 5, putative 0.00863599 0.0806773 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 (functional) > 100 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.764 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.764 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 1.074 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 1.074 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0.01923 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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