Detailed information for compound 842857

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.449 | Formula: C20H21NO5S
  • H donors: 1 H acceptors: 3 LogP: 2.85 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)OC1(CC2C(C(=O)N1)S(=O)(=O)c1ccc(cc1)C)C
  • InChi: 1S/C20H21NO5S/c1-12-4-7-14(8-5-12)27(23,24)18-16-11-20(2,21-19(18)22)26-17-10-13(25-3)6-9-15(16)17/h4-10,16,18H,11H2,1-3H3,(H,21,22)
  • InChiKey: ANISBDRBBPAZEJ-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
Loa Loa (eye worm) hypothetical protein 0.0034 0.0336 0.035
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0966 0.183
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0966 0.183
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0234 0.7406 0.7714
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0336 0.0637
Echinococcus multilocularis thyroid hormone receptor alpha 0.0174 0.528 1
Onchocerca volvulus 0.0266 0.8546 1
Loa Loa (eye worm) hypothetical protein 0.0295 0.9552 0.995
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0336 0.0758
Schistosoma mansoni hypothetical protein 0.015 0.4432 0.8394
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0296 0.96 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0966 0.183
Brugia malayi Pre-SET motif family protein 0.0234 0.7406 0.7406
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0336 0.0637
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0336 0.0637
Schistosoma mansoni thyroid hormone receptor 0.0174 0.528 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0966 0.183
Onchocerca volvulus 0.0034 0.0336 0.0393
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0966 0.218
Schistosoma mansoni thyroid hormone receptor 0.0174 0.528 1
Brugia malayi Nuclear hormone receptor-like 1 0.0296 0.96 0.96
Brugia malayi Nuclear hormone receptor-like 1 0.0296 0.96 0.96
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.015 0.4432 0.8394
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0966 0.1007
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0336 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0966 0.183
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0336 0.0637
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0336 0.0637
Plasmodium vivax SET domain protein, putative 0.0034 0.0336 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0966 0.218
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0293 0.066
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0966 0.0966
Trichomonas vaginalis set domain proteins, putative 0.0266 0.8546 0.5
Brugia malayi Pre-SET motif family protein 0.0034 0.0336 0.0336
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.015 0.4432 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0336 0.0637

Activities

No activities found for this compound.

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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