Detailed information for compound 65665

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.817 | Formula: C17H13ClF3N3O2S
  • H donors: 1 H acceptors: 3 LogP: 4.07 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)n1nc(cc1c1ccc(cc1)NS(=O)(=O)C)C(F)(F)F
  • InChi: 1S/C17H13ClF3N3O2S/c1-27(25,26)23-13-7-5-11(6-8-13)15-10-16(17(19,20)21)22-24(15)14-4-2-3-12(18)9-14/h2-10,23H,1H3
  • InChiKey: ZHCYVJCMOQWCSG-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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0025 0.0305 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0025 0.0305 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0305 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0025 0.0305 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0305 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0025 0.0305 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0025 0.0305 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0192 1 1
Onchocerca volvulus 0.0025 0.0305 0.5
Brugia malayi ecdysteroid receptor 0.0025 0.0305 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0025 0.0305 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0025 0.0305 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0025 0.0305 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0305 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0025 0.0305 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0025 0.0305 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0305 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0025 0.0305 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0305 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0192 1 1
Schistosoma mansoni thyroid hormone receptor 0.0025 0.0305 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0025 0.0305 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0025 0.0305 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0025 0.0305 1
Brugia malayi nuclear receptor NHR-88 0.0025 0.0305 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0025 0.0305 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0192 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0025 0.0305 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0025 0.0305 1
Loa Loa (eye worm) steroid hormone receptor 0.0025 0.0305 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0025 0.0305 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0025 0.0305 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0025 0.0305 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0025 0.0305 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0025 0.0305 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0192 1 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0 0.5
Brugia malayi steroid hormone receptor 0.0025 0.0305 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0025 0.0305 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0025 0.0305 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0025 0.0305 1
Trichomonas vaginalis hypothetical protein 0.0192 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0025 0.0305 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0305 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0025 0.0305 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0025 0.0305 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0025 0.0305 1
Schistosoma mansoni nuclear hormone receptor 0.0025 0.0305 1
Echinococcus granulosus FTZ F1 alpha 0.0025 0.0305 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0025 0.0305 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0025 0.0305 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0305 1
Echinococcus multilocularis FTZ F1 alpha 0.0025 0.0305 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0025 0.0305 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0025 0.0305 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0025 0.0305 1
Brugia malayi Nuclear hormone receptor-like 1 0.0025 0.0305 1
Schistosoma mansoni thyroid hormone receptor 0.0025 0.0305 1
Echinococcus granulosus ecdysone induced protein 78C 0.0025 0.0305 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0025 0.0305 1
Brugia malayi nuclear hormone receptor 0.0025 0.0305 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0025 0.0305 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0192 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0025 0.0305 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0025 0.0305 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0025 0.0305 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0025 0.0305 1
Schistosoma mansoni coup transcription factor 0.0025 0.0305 1
Schistosoma mansoni retinoic acid receptor RXR 0.0025 0.0305 1
Onchocerca volvulus Bile acid receptor homolog 0.0025 0.0305 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0025 0.0305 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0192 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0305 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0025 0.0305 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0025 0.0305 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0192 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0025 0.0305 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0025 0.0305 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0025 0.0305 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0025 0.0305 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 3 % In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 (COX-2) at 10 uM expressed in sf-9 cells infected with baculovirus ChEMBL. 15026050
Inhibition (binding) = 3 % In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 (COX-2) at 10 uM expressed in sf-9 cells infected with baculovirus ChEMBL. 15026050
Inhibition (binding) = 96 % In vitro inhibitory activity against prostaglandin G/H synthase 1 (COX-1) from the microsomal fraction of ram seminal vesicles at 10 microM concentration ChEMBL. 15026050
Inhibition (binding) = 96 % In vitro inhibitory activity against prostaglandin G/H synthase 1 (COX-1) from the microsomal fraction of ram seminal vesicles at 10 microM concentration ChEMBL. 15026050

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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