Detailed information for compound 1686902

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.545 | Formula: C23H21NO7S2
  • H donors: 3 H acceptors: 5 LogP: 2.77 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OCc1ccccc1)[C@H]1c2sc(=O)[nH]c2SC[C@@]1(CC(=O)O)C(=O)O
  • InChi: 1S/C23H21NO7S2/c1-30-16-9-14(7-8-15(16)31-11-13-5-3-2-4-6-13)18-19-20(24-22(29)33-19)32-12-23(18,21(27)28)10-17(25)26/h2-9,18H,10-12H2,1H3,(H,24,29)(H,25,26)(H,27,28)/t18-,23+/m0/s1
  • InChiKey: YFNWUOJJUKBOHC-FDDCHVKYSA-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 FTZ F1 alpha 0.0053 1 1
Brugia malayi nuclear receptor NHR-88 0.0053 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0053 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0053 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0053 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0053 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0053 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0053 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0053 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0053 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0028 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0028 0.1071 0.1071
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0053 1 1
Onchocerca volvulus 0.0053 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0053 1 1
Brugia malayi hypothetical protein 0.0028 0.1071 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.0028 0.1071 0.1071
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0053 1 1
Schistosoma mansoni thyroid hormone receptor 0.0053 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0053 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0053 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0053 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.1071 0.1071
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0053 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0053 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0053 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0053 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0053 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0053 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0028 0.1071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0053 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0053 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0053 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0053 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0053 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0053 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0053 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0053 1 1
Brugia malayi nuclear receptor RXR 0.0028 0.1071 0.1071
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0053 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0053 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0053 1 1
Schistosoma mansoni nuclear hormone receptor 0.0053 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0053 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0053 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0053 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0053 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0028 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0053 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0053 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.1071 0.1071
Onchocerca volvulus Bile acid receptor homolog 0.0053 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0028 0.1071 0.1071
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0028 0.1071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0053 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0053 1 1
Brugia malayi steroid hormone receptor 0.0053 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0053 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0053 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0053 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0053 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0053 1 1
Brugia malayi nuclear hormone receptor 0.0053 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0053 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0053 1 1
Schistosoma mansoni coup transcription factor 0.0053 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0053 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0053 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0028 0.1071 0.1071
Schistosoma mansoni thyroid hormone receptor 0.0053 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0053 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0053 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0053 1 1
Brugia malayi hypothetical protein 0.0028 0.1071 0.1071
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0053 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0053 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) Antimicrobial activity against bloodstream forms of Trypanosoma brucei gambiense Feo at 10 ug/ml after 72 hrs by resazurin assay ChEMBL. 23084895
Inhibition (functional) Antimicrobial activity against bloodstream forms of Trypanosoma brucei gambiense Feo at 1 ug/ml after 72 hrs by resazurin assay ChEMBL. 23084895
Inhibition (functional) < 5 % Antimicrobial activity against bloodstream forms of Trypanosoma brucei brucei 90-13 at 10 ug/ml after 72 hrs by resazurin assay ChEMBL. 23084895
Inhibition (functional) = 18.1 % Antimicrobial activity against bloodstream forms of Trypanosoma brucei brucei 90-13 at 1 ug/ml after 72 hrs by resazurin assay ChEMBL. 23084895

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.

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