Detailed information for compound 1772200

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.348 | Formula: C17H11F4N3S
  • H donors: 1 H acceptors: 1 LogP: 4.05 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)c1cc(nn1c1ccc(cc1)C(=S)N)C(F)(F)F
  • InChi: 1S/C17H11F4N3S/c18-12-5-1-10(2-6-12)14-9-15(17(19,20)21)23-24(14)13-7-3-11(4-8-13)16(22)25/h1-9H,(H2,22,25)
  • InChiKey: UWBPJLSLAOHMJB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Ovis aries Cyclooxygenase-2 Starlite/ChEMBL References

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) hypothetical protein 0.1021 0.295 1
Brugia malayi hypothetical protein 0.0539 0.0316 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1021 0.295 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1021 0.295 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.1021 0.295 0.295
Brugia malayi nuclear receptor RXR 0.0539 0.0316 0.1071
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1021 0.295 1
Brugia malayi nuclear hormone receptor 0.1021 0.295 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0539 0.0316 0.0316
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.1021 0.295 1
Echinococcus granulosus ecdysone induced protein 78C 0.1021 0.295 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.1021 0.295 0.295
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1021 0.295 1
Brugia malayi photoreceptor-specific nuclear receptor 0.1021 0.295 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.1021 0.295 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0539 0.0316 0.1071
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.1021 0.295 0.295
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.1021 0.295 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.1021 0.295 1
Echinococcus multilocularis ecdysone induced protein 78C 0.1021 0.295 1
Brugia malayi hypothetical protein 0.0539 0.0316 0.1071
Loa Loa (eye worm) hypothetical protein 0.0539 0.0316 0.1071
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.1021 0.295 1
Loa Loa (eye worm) hypothetical protein 0.1021 0.295 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0539 0.0316 0.1071
Schistosoma mansoni RAR-like nuclear receptor 0.1021 0.295 0.295
Loa Loa (eye worm) hypothetical protein 0.1021 0.295 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0539 0.0316 0.1071
Onchocerca volvulus Bile acid receptor homolog 0.1021 0.295 1
Brugia malayi Nuclear hormone receptor-like 1 0.0539 0.0316 0.1071
Onchocerca volvulus 0.1021 0.295 1
Loa Loa (eye worm) hypothetical protein 0.0539 0.0316 0.1071
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.1021 0.295 1
Brugia malayi Nuclear hormone receptor-like 1 0.0539 0.0316 0.1071
Echinococcus granulosus retinoic acid receptor rxr beta a 0.1021 0.295 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.1021 0.295 0.295
Loa Loa (eye worm) hypothetical protein 0.1021 0.295 1
Loa Loa (eye worm) hypothetical protein 0.1021 0.295 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.1021 0.295 0.295
Brugia malayi Nuclear hormone receptor family member nhr-40 0.1021 0.295 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.1021 0.295 1
Schistosoma mansoni nuclear hormone receptor 0.1021 0.295 0.295
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1021 0.295 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1021 0.295 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.1021 0.295 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.1021 0.295 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.1021 0.295 0.295
Schistosoma mansoni thyroid hormone receptor 0.1021 0.295 0.295
Brugia malayi Nuclear hormone receptor family member nhr-41 0.1021 0.295 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.1021 0.295 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0539 0.0316 0.0316
Brugia malayi Nuclear hormone receptor family member nhr-3 0.1021 0.295 1
Loa Loa (eye worm) hypothetical protein 0.0539 0.0316 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.1021 0.295 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.1021 0.295 1
Echinococcus multilocularis FTZ F1 alpha 0.1021 0.295 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.1021 0.295 1
Loa Loa (eye worm) hypothetical protein 0.1021 0.295 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1021 0.295 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.1021 0.295 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.1021 0.295 0.295
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.1021 0.295 1
Brugia malayi Steroid receptor seven-up type 2 0.1021 0.295 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1021 0.295 1
Loa Loa (eye worm) hypothetical protein 0.0539 0.0316 0.1071
Brugia malayi ecdysteroid receptor 0.1021 0.295 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.1021 0.295 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.1021 0.295 1
Brugia malayi nuclear receptor NHR-88 0.1021 0.295 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.1021 0.295 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.1021 0.295 1
Schistosoma mansoni thyroid hormone receptor 0.1021 0.295 0.295
Loa Loa (eye worm) hypothetical protein 0.1021 0.295 1
Onchocerca volvulus Protein ultraspiracle homolog 0.1021 0.295 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1021 0.295 1
Loa Loa (eye worm) steroid hormone receptor 0.1021 0.295 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1021 0.295 1
Loa Loa (eye worm) hypothetical protein 0.1021 0.295 1
Echinococcus granulosus FTZ F1 alpha 0.1021 0.295 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.1021 0.295 1
Loa Loa (eye worm) hypothetical protein 0.0539 0.0316 0.1071
Schistosoma mansoni retinoic acid receptor RXR 0.1021 0.295 0.295
Brugia malayi steroid hormone receptor 0.1021 0.295 1
Schistosoma mansoni coup transcription factor 0.1021 0.295 0.295
Brugia malayi Nuclear hormone receptor family member nhr-49 0.1021 0.295 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.1021 0.295 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 17.43 uM Inhibition of ovine COX2 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride ChEMBL. 23769654
IC50 (binding) > 30 uM Inhibition of ovine COX1 using arachidonic acid as substrate assessed as production of PGF2alpha preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride ChEMBL. 23769654
Inhibition (binding) = 73.4 % Inhibition of ovine COX2 using arachidonic acid as substrate assessed as production of PGF2alpha at 30 uM preincubated for 10 mins followed by substrate addition measured after 2 mins by EIA in presence of stannous chloride relative to control ChEMBL. 23769654

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

No literature references available for this target.

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