Detailed information for compound 78980

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.514 | Formula: C26H21NO4S
  • H donors: 1 H acceptors: 3 LogP: 5.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC(=O)C(S1)Cc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)OCc1ccccc1
  • InChi: 1S/C26H21NO4S/c28-23(21-11-6-19(7-12-21)16-24-25(29)27-26(30)32-24)15-10-18-8-13-22(14-9-18)31-17-20-4-2-1-3-5-20/h1-15,24H,16-17H2,(H,27,29,30)/b15-10+
  • InChiKey: RVDDWJUTQXPSOJ-XNTDXEJSSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 0.0074 0.1912 0.3219
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0074 0.1912 0.9135
Brugia malayi photoreceptor-specific nuclear receptor 0.0074 0.1912 0.9135
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0074 0.1912 0.1912
Onchocerca volvulus Protein ultraspiracle homolog 0.0074 0.1912 0.5
Brugia malayi steroid hormone receptor 0.0074 0.1912 0.9135
Echinococcus granulosus FTZ F1 alpha 0.0074 0.1912 0.3219
Schistosoma mansoni thyroid hormone receptor 0.0223 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0074 0.1912 0.3219
Echinococcus multilocularis FTZ F1 alpha 0.0074 0.1912 0.1912
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0074 0.1912 0.1912
Brugia malayi Steroid receptor seven-up type 2 0.0074 0.1912 0.9135
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0074 0.1912 0.9135
Echinococcus multilocularis ecdysone induced protein 78C 0.0074 0.1912 0.1912
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0078 0.2093 0.3523
Schistosoma mansoni steroid hormone receptor ad4bp 0.0074 0.1912 0.1912
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0074 0.1912 0.9135
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0074 0.1912 0.9135
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0074 0.1912 0.1912
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0074 0.1912 0.9135
Brugia malayi ecdysteroid receptor 0.0074 0.1912 0.9135
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0074 0.1912 0.9135
Onchocerca volvulus 0.0074 0.1912 0.5
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0078 0.2093 0.2093
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0148 0.594 0.594
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0074 0.1912 0.9135
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0074 0.1912 0.3219
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0078 0.2093 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0074 0.1912 0.9135
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0074 0.1912 0.3219
Echinococcus multilocularis transcription factor Dp 1 0.0045 0.0307 0.0307
Schistosoma mansoni hypothetical protein 0.0148 0.594 0.594
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0078 0.2093 1
Echinococcus granulosus transcription factor Dp 1 0.0045 0.0307 0.0516
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0074 0.1912 0.1912
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0074 0.1912 0.1912
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0074 0.1912 0.1912
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0074 0.1912 0.3219
Onchocerca volvulus Bile acid receptor homolog 0.0074 0.1912 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0074 0.1912 0.5
Schistosoma mansoni coup transcription factor 0.0074 0.1912 0.1912
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0148 0.594 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0074 0.1912 0.9135
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0078 0.2093 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0074 0.1912 0.1912
Brugia malayi nuclear receptor NHR-88 0.0074 0.1912 0.9135
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0074 0.1912 0.1912
Schistosoma mansoni nuclear hormone receptor 0.0074 0.1912 0.1912
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0074 0.1912 0.1912
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0074 0.1912 0.9135
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0078 0.2093 0.5
Brugia malayi nuclear hormone receptor 0.0074 0.1912 0.9135
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0074 0.1912 0.9135
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0074 0.1912 0.1912
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0074 0.1912 0.3219
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0074 0.1912 0.1912
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0078 0.2093 0.2093
Echinococcus granulosus ecdysone induced protein 78C 0.0074 0.1912 0.3219
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0078 0.2093 1
Schistosoma mansoni retinoic acid receptor RXR 0.0074 0.1912 0.1912
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0074 0.1912 0.3219
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0074 0.1912 0.1912
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0074 0.1912 0.9135
Brugia malayi Nuclear hormone receptor-like 1 0.0074 0.1912 0.9135
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0074 0.1912 0.9135
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0078 0.2093 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0078 0.2093 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0074 0.1912 0.1912
Schistosoma mansoni thyroid hormone receptor 0.0223 1 1

Activities

Activity type Activity value Assay description Source Reference
Normalization (functional) = 57 % In vivo euglycemic activity (administered by oral gavage) in C57/6J-ob/ob mice by normalization of blood glucose levels at a dose of 10 mg/kg. ChEMBL. 1588563
Normalization (functional) = 57 % In vivo euglycemic activity (administered by oral gavage) in C57/6J-ob/ob mice by normalization of blood glucose levels at a dose of 10 mg/kg. ChEMBL. 1588563
Normalization (functional) = 64 % In vivo euglycemic activity (administered by oral gavage) in C57/6J-ob/ob mice measured by normalization of blood glucose levels at a dose of 5 mg/kg. ChEMBL. 1588563
Normalization (functional) = 64 % In vivo euglycemic activity (administered by oral gavage) in C57/6J-ob/ob mice measured by normalization of blood glucose levels at a dose of 5 mg/kg. ChEMBL. 1588563
Normalization (functional) = 96 % In vivo euglycemic activity of the compound(administered by oral gavage) in C57/6J-ob/ob mice is measured by normalization of blood glucose levels at a dose of 25(mg/kg) ChEMBL. 1588563
Normalization (functional) = 96 % In vivo euglycemic activity of the compound(administered by oral gavage) in C57/6J-ob/ob mice is measured by normalization of blood glucose levels at a dose of 25(mg/kg) ChEMBL. 1588563

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.