Detailed information for compound 450070

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 218.25 | Formula: C11H7FN2S
  • H donors: 1 H acceptors: 1 LogP: 2.84 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)[nH]cc2c1nccs1
  • InChi: 1S/C11H7FN2S/c12-7-1-2-8-9(6-14-10(8)5-7)11-13-3-4-15-11/h1-6,14H
  • InChiKey: WAWSPOLADDTFCH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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 nuclear receptor 2DBD gamma 0.0152 0.4507 0.722
Onchocerca volvulus 0.0072 0.1452 0.141
Loa Loa (eye worm) hypothetical protein 0.0072 0.1452 0.141
Schistosoma mansoni nuclear hormone receptor 0.0072 0.1452 0.2266
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0049 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0152 0.4507 0.722
Loa Loa (eye worm) hypothetical protein 0.0072 0.1452 0.141
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0152 0.4507 0.448
Loa Loa (eye worm) hypothetical protein 0.0152 0.4507 0.448
Brugia malayi nuclear hormone receptor 0.0072 0.1452 0.141
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0152 0.4507 0.448
Echinococcus multilocularis nuclear receptor nhr 48 0.0072 0.1452 0.2266
Loa Loa (eye worm) hypothetical protein 0.0152 0.4507 0.448
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0152 0.4507 0.448
Schistosoma mansoni retinoic acid receptor RXR 0.0152 0.4507 0.7198
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0152 0.4507 0.7198
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0152 0.4507 0.448
Brugia malayi hypothetical protein 0.008 0.1779 0.1739
Loa Loa (eye worm) hypothetical protein 0.0152 0.4507 0.448
Echinococcus multilocularis ecdysone induced protein 78C 0.0152 0.4507 0.7198
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0072 0.1452 0.2266
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0072 0.1452 0.141
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0152 0.4507 0.448
Brugia malayi ecdysone receptor 0.0072 0.1452 0.141
Brugia malayi nuclear receptor NHR-88 0.0152 0.4507 0.448
Schistosoma mansoni retinoid-x-receptor (RXR) 0.008 0.1779 0.2794
Brugia malayi nuclear receptor RXR 0.008 0.1779 0.1739
Schistosoma mansoni coup transcription factor 0.0152 0.4507 0.7198
Loa Loa (eye worm) DR-78 0.0072 0.1452 0.141
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0152 0.4507 0.448
Loa Loa (eye worm) nuclear hormone receptor 0.0072 0.1452 0.141
Echinococcus granulosus nuclear receptor nhr 48 0.0072 0.1452 0.2326
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0072 0.1452 0.2266
Schistosoma mansoni nuclear hormone receptor 0.0152 0.4507 0.7198
Schistosoma mansoni nuclear receptor 0.0072 0.1452 0.2266
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0152 0.4507 0.448
Loa Loa (eye worm) hypothetical protein 0.0072 0.1452 0.141
Brugia malayi hypothetical protein 0.0072 0.1452 0.141
Schistosoma mansoni nuclear hormone receptor 0.0072 0.1452 0.2266
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0152 0.4507 0.448
Echinococcus granulosus FTZ F1 alpha 0.0152 0.4507 0.722
Loa Loa (eye worm) hypothetical protein 0.0058 0.0936 0.0892
Schistosoma mansoni hypothetical protein 0.0197 0.6242 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0152 0.4507 0.448
Brugia malayi Pre-SET motif family protein 0.0242 0.7957 0.7947
Brugia malayi hypothetical protein 0.008 0.1779 0.1739
Brugia malayi Nuclear hormone receptor-like 1 0.0152 0.4507 0.448
Loa Loa (eye worm) hypothetical protein 0.0072 0.1452 0.141
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0072 0.1452 0.2266
Loa Loa (eye worm) hypothetical protein 0.008 0.1779 0.1739
Loa Loa (eye worm) hypothetical protein 0.0152 0.4507 0.448
Echinococcus granulosus Nuclear hormone receptor HR96 0.0072 0.1452 0.2326
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0152 0.4507 0.7198
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0072 0.1452 0.2326
Brugia malayi hypothetical protein 0.0072 0.1452 0.141
Brugia malayi Nuclear hormone receptor E75 0.0072 0.1452 0.141
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0936 0.0892
Onchocerca volvulus 0.0152 0.4507 0.448
Brugia malayi nuclear hormone receptor family member nhr-6 0.0072 0.1452 0.141
Loa Loa (eye worm) hypothetical protein 0.0072 0.1452 0.141
Loa Loa (eye worm) hypothetical protein 0.0152 0.4507 0.448
Brugia malayi Nuclear hormone receptor-like 1 0.008 0.1779 0.1739
Loa Loa (eye worm) hypothetical protein 0.0072 0.1452 0.141
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0072 0.1452 0.141
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.008 0.1779 0.1739
Loa Loa (eye worm) hypothetical protein 0.0072 0.1452 0.141
Brugia malayi nuclear receptor NHR-88 0.0072 0.1452 0.141
Loa Loa (eye worm) hypothetical protein 0.008 0.1779 0.1739
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0152 0.4507 0.7198
Onchocerca volvulus Phospholipase A2 homolog 0.0296 1 1
Schistosoma mansoni hypothetical protein 0.0197 0.6242 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.4507 0.448
Echinococcus granulosus ecdysone induced protein 78C 0.0152 0.4507 0.722
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0152 0.4507 0.722
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0152 0.4507 0.448
Schistosoma mansoni zinc finger protein 0.0072 0.1452 0.2266
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0152 0.4507 0.448
Brugia malayi Nuclear hormone receptor-like 1 0.008 0.1779 0.1739
Brugia malayi Nuclear hormone receptor E75 0.0072 0.1452 0.141
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0152 0.4507 0.448
Brugia malayi nuclear hormone receptor 0.0152 0.4507 0.448
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0152 0.4507 0.448
Echinococcus granulosus thyroid hormone receptor alpha 0.0072 0.1452 0.2326
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0152 0.4507 0.7198
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0072 0.1452 0.2326
Loa Loa (eye worm) hypothetical protein 0.0152 0.4507 0.448
Loa Loa (eye worm) hypothetical protein 0.0072 0.1452 0.141
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0936 0.0892
Schistosoma mansoni thyroid hormone receptor 0.0152 0.4507 0.7198
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0072 0.1452 0.2266
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0152 0.4507 0.7198
Trichomonas vaginalis set domain proteins, putative 0.0276 0.9233 0.5
Brugia malayi nuclear receptor NHR-67 0.0072 0.1452 0.141
Loa Loa (eye worm) hypothetical protein 0.0072 0.1452 0.141
Onchocerca volvulus Phospholipase A2 homolog 0.0296 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0236 0.0188
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0236 0.0188
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0152 0.4507 0.7198
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0152 0.4507 0.7198
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0242 0.7957 0.7947
Echinococcus granulosus Nuclear hormone receptor HR96 0.0072 0.1452 0.2326
Onchocerca volvulus Protein ultraspiracle homolog 0.0152 0.4507 0.448
Loa Loa (eye worm) hypothetical protein 0.008 0.1779 0.1739
Brugia malayi tailless protein 0.0072 0.1452 0.141
Brugia malayi Steroid receptor seven-up type 2 0.0152 0.4507 0.448
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0072 0.1452 0.2266
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.008 0.1779 0.2794
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0152 0.4507 0.448
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0152 0.4507 0.7198
Loa Loa (eye worm) nuclear receptor NHR-67 0.0072 0.1452 0.141
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.008 0.1779 0.285
Onchocerca volvulus 0.0072 0.1452 0.141
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0072 0.1452 0.141
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0072 0.1452 0.141
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0152 0.4507 0.7198
Loa Loa (eye worm) hypothetical protein 0.008 0.1779 0.1739
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0152 0.4507 0.722
Brugia malayi ecdysteroid receptor 0.0152 0.4507 0.448
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0152 0.4507 0.448
Brugia malayi nuclear receptor RXR 0.0072 0.1452 0.141
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0152 0.4507 0.448
Loa Loa (eye worm) hypothetical protein 0.0072 0.1452 0.141
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0152 0.4507 0.448
Echinococcus granulosus geminin 0.0197 0.6242 1
Schistosoma mansoni RAR-like nuclear receptor 0.0152 0.4507 0.7198
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0072 0.1452 0.2266
Loa Loa (eye worm) hypothetical protein 0.0296 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0152 0.4507 0.7198
Plasmodium vivax SET domain protein, putative 0.0035 0.0049 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0152 0.4507 0.7198
Brugia malayi photoreceptor-specific nuclear receptor 0.0152 0.4507 0.448
Echinococcus multilocularis thyroid hormone receptor alpha 0.0152 0.4507 0.7198
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.008 0.1779 0.2794
Loa Loa (eye worm) hypothetical protein 0.0072 0.1452 0.141
Schistosoma mansoni hypothetical protein 0.004 0.0236 0.0303
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0152 0.4507 0.722
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0152 0.4507 0.448
Echinococcus multilocularis geminin 0.0197 0.6242 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1452 0.141
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0152 0.4507 0.448
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0152 0.4507 0.7198
Brugia malayi conserved hypotetical protein 0.0072 0.1452 0.141
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0152 0.4507 0.722
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0936 0.0892
Brugia malayi orphan nuclear receptor NR2E1 0.0072 0.1452 0.141
Brugia malayi steroid hormone receptor 0.0152 0.4507 0.448
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0152 0.4507 0.722
Loa Loa (eye worm) hypothetical protein 0.0296 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0152 0.4507 0.448
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0152 0.4507 0.7198
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0072 0.1452 0.2266
Echinococcus multilocularis FTZ F1 alpha 0.0152 0.4507 0.7198
Schistosoma mansoni thyroid hormone receptor 0.0152 0.4507 0.7198
Loa Loa (eye worm) steroid hormone receptor 0.0152 0.4507 0.448
Schistosoma mansoni nuclear receptor 0.0072 0.1452 0.2266
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0152 0.4507 0.448
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0049 0.0078
Brugia malayi nuclear hormone receptor family member odr-7 0.0072 0.1452 0.141
Loa Loa (eye worm) hypothetical protein 0.008 0.1779 0.1739
Loa Loa (eye worm) hypothetical protein 0.0152 0.4507 0.448
Onchocerca volvulus 0.0276 0.9233 0.9229
Onchocerca volvulus Bile acid receptor homolog 0.0152 0.4507 0.448
Schistosoma mansoni nuclear receptor nhr-48 0.0072 0.1452 0.2266
Loa Loa (eye worm) hypothetical protein 0.0072 0.1452 0.141

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 63 % Inhibition of Sclerotina sclerotiorums brassinin glucosyl transferase assessed as percent relative activity in relative to brassinin at 0.60 mM ChEMBL. 17590338
Activity (binding) = 66 % Inhibition of Sclerotina sclerotiorums brassinin glucosyl transferase assessed as percent relative activity in relative to brassinin at 0.30 mM ChEMBL. 17590338
Activity (binding) = 0.97 10^-10.mol/mg/min Inhibition of Sclerotina sclerotiorums brassinin glucosyl transferase assessed as specific activity at 0.30 mM ChEMBL. 17590338
Activity (binding) = 1 10^-10.mol/mg/min Inhibition of Sclerotina sclerotiorums brassinin glucosyl transferase assessed as specific activity at 0.60 mM ChEMBL. 17590338

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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