Detailed information for compound 936890

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 254.305 | Formula: C11H14N2O3S
  • H donors: 0 H acceptors: 3 LogP: 1.3 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(n1c(=O)c2c(n1S(=O)(=O)C)cccc2)C
  • InChi: 1S/C11H14N2O3S/c1-8(2)12-11(14)9-6-4-5-7-10(9)13(12)17(3,15)16/h4-8H,1-3H3
  • InChiKey: LWRAPVNECNIJLB-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens myeloperoxidase 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Animal haem peroxidase family protein myeloperoxidase 745 aa 717 aa 37.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi nuclear hormone receptor 0.0127 0.3889 0.3889
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0127 0.3889 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0127 0.3889 1
Onchocerca volvulus 0.0127 0.3889 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0127 0.3889 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0127 0.3889 0.3889
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0074 0.0813 0.209
Loa Loa (eye worm) hypothetical protein 0.0127 0.3889 0.3889
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0127 0.3889 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0127 0.3889 0.3889
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0127 0.3889 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0127 0.3889 0.3889
Brugia malayi nuclear receptor NHR-88 0.0127 0.3889 0.3889
Loa Loa (eye worm) hypothetical protein 0.0127 0.3889 0.3889
Loa Loa (eye worm) hypothetical protein 0.0067 0.0416 0.0416
Brugia malayi Nuclear hormone receptor-like 1 0.0067 0.0416 0.0416
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0127 0.3889 0.3889
Schistosoma mansoni voltage-gated potassium channel 0.0081 0.1206 0.3102
Brugia malayi steroid hormone receptor 0.0127 0.3889 0.3889
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0127 0.3889 1
Brugia malayi nuclear receptor RXR 0.0067 0.0416 0.0416
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0127 0.3889 1
Echinococcus granulosus FTZ F1 alpha 0.0127 0.3889 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0127 0.3889 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0069 0.0531 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.0416 0.0416
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0127 0.3889 0.3889
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0127 0.3889 0.3889
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0127 0.3889 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0127 0.3889 1
Brugia malayi ecdysteroid receptor 0.0127 0.3889 0.3889
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0127 0.3889 0.3889
Echinococcus multilocularis thyroid hormone receptor alpha 0.0127 0.3889 1
Echinococcus multilocularis FTZ F1 alpha 0.0127 0.3889 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0069 0.0531 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0127 0.3889 1
Brugia malayi hypothetical protein 0.0067 0.0416 0.0416
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0067 0.0416 0.0416
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0127 0.3889 0.3889
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0127 0.3889 0.3889
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0127 0.3889 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0127 0.3889 0.3889
Onchocerca volvulus Bile acid receptor homolog 0.0127 0.3889 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0127 0.3889 0.3889
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0067 0.0416 0.1071
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0127 0.3889 1
Schistosoma mansoni coup transcription factor 0.0127 0.3889 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0127 0.3889 1
Brugia malayi hypothetical protein 0.0067 0.0416 0.0416
Brugia malayi photoreceptor-specific nuclear receptor 0.0127 0.3889 0.3889
Loa Loa (eye worm) hypothetical protein 0.0127 0.3889 0.3889
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0127 0.3889 0.3889
Schistosoma mansoni voltage-gated potassium channel 0.0081 0.1206 0.3102
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0127 0.3889 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0127 0.3889 0.3889
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0127 0.3889 0.3889
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0127 0.3889 1
Schistosoma mansoni retinoic acid receptor RXR 0.0127 0.3889 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0127 0.3889 0.3889
Schistosoma mansoni nuclear hormone receptor 0.0127 0.3889 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0067 0.0416 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.0067 0.0416 0.0416
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0074 0.0813 0.0813
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0127 0.3889 0.3889
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0127 0.3889 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0127 0.3889 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0247 0.0247
Loa Loa (eye worm) hypothetical protein 0.0127 0.3889 0.3889
Loa Loa (eye worm) hypothetical protein 0.0067 0.0416 0.0416
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0127 0.3889 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.3889 0.3889
Brugia malayi Nuclear hormone receptor-like 1 0.0127 0.3889 0.3889
Onchocerca volvulus Protein ultraspiracle homolog 0.0127 0.3889 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0416 0.0416
Loa Loa (eye worm) steroid hormone receptor 0.0127 0.3889 0.3889
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0127 0.3889 0.3889
Schistosoma mansoni thyroid hormone receptor 0.0127 0.3889 1
Brugia malayi Steroid receptor seven-up type 2 0.0127 0.3889 0.3889
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0127 0.3889 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0127 0.3889 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0127 0.3889 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0074 0.0813 0.209
Echinococcus granulosus ecdysone induced protein 78C 0.0127 0.3889 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0416 0.0416
Schistosoma mansoni thyroid hormone receptor 0.0127 0.3889 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0074 0.0813 0.0813
Echinococcus multilocularis ecdysone induced protein 78C 0.0127 0.3889 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0127 0.3889 0.3889
Loa Loa (eye worm) hypothetical protein 0.0127 0.3889 0.3889
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0067 0.0416 0.1071
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0067 0.0416 0.1071
Loa Loa (eye worm) cytochrome P450 family protein 0.0232 1 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.3889 0.3889
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0127 0.3889 0.3889
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0127 0.3889 0.3889
Loa Loa (eye worm) hypothetical protein 0.0127 0.3889 0.3889

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10000 nM Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay ChEMBL. 25438766

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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