Detailed information for compound 1739612

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.412 | Formula: C15H13N3O3S2
  • H donors: 1 H acceptors: 2 LogP: 3.34 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1/C=C/1\S/C(=N/c2nccs2)/NC1=O)OC
  • InChi: 1S/C15H13N3O3S2/c1-20-10-3-4-11(21-2)9(7-10)8-12-13(19)17-15(23-12)18-14-16-5-6-22-14/h3-8H,1-2H3,(H,16,17,18,19)/b12-8-
  • InChiKey: DMBNQPLKZFPAMH-WQLSENKSSA-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
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0222 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0222 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0222 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0222 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0222 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0222 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0222 0 0.5
Schistosoma mansoni coup transcription factor 0.0222 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0222 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0222 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0222 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0222 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0222 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0222 0 0.5
Loa Loa (eye worm) hypothetical protein 0.4659 0.9524 0.977
Brugia malayi nuclear hormone receptor 0.4764 0.9749 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0222 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0222 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0222 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0222 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0222 0 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0222 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0222 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0222 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0222 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0222 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0222 0 0.5
Loa Loa (eye worm) nuclear receptor nhr-7B 0.4764 0.9749 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0222 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0222 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0222 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0222 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0222 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0222 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 0 % Competitive inhibition of human recombinant COX2 assessed as inhibition of PGF2a production at 200 uM by enzyme immunoassay ChEMBL. 23219856
Inhibition (functional) = 26 % Antiinflammatory activity in AKR mouse assessed as inhibition of carrageenan-induced paw edema at 0.01 mmol/kg, ip measured after 3.5 hrs of carrageenan-challenge ChEMBL. 23219856
Inhibition (binding) = 85 % Inhibition of ovine COX1 assessed as inhibition of PGF2a production by enzyme immunoassay ChEMBL. 23219856
MBC (functional) = 46.4 10'-2 umol/ml Bactericidal activity against Escherichia coli ATCC 35210 after 72 hrs by serial subcultivation method ChEMBL. 23219856

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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