Detailed information for compound 1085464

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 370.419 | Formula: C20H18O5S
  • H donors: 0 H acceptors: 0 LogP: 4.58 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)c1cscc1c1ccc2c(c1)OCO2
  • InChi: 1S/C20H18O5S/c1-21-18-7-13(8-19(22-2)20(18)23-3)15-10-26-9-14(15)12-4-5-16-17(6-12)25-11-24-16/h4-10H,11H2,1-3H3
  • InChiKey: NDYAMYMPGQNUBF-UHFFFAOYSA-N  

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
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0157 0.1017 0.5
Onchocerca volvulus 0.0166 0.1108 0.3431
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0245 0.1897 1
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0108 0.0523 0.2755
Trichomonas vaginalis set domain proteins, putative 0.0279 0.2235 0.1807
Trypanosoma brucei inositol phosphorylceramide synthase 0.1058 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0523 0.2755
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0138 0.083 0.1589
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0185 0.13 0.6851
Onchocerca volvulus 0.0279 0.2235 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.2657 0.2252
Echinococcus granulosus geminin 0.0579 0.5225 1
Schistosoma mansoni aldehyde dehydrogenase 0.0138 0.083 0.1589
Echinococcus multilocularis lysosomal alpha glucosidase 0.0185 0.13 0.2487
Plasmodium vivax sphingomyelin synthase 2, putative 0.0108 0.0523 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0174 0.1188 0.6263
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.2657 0.2252
Schistosoma mansoni alpha-glucosidase 0.016 0.1042 0.1994
Schistosoma mansoni aldehyde dehydrogenase 0.0138 0.083 0.1589
Plasmodium falciparum sphingomyelin synthase 2, putative 0.0108 0.0523 0.5
Loa Loa (eye worm) hypothetical protein 0.0166 0.1108 0.5842
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0108 0.0523 0.5
Loa Loa (eye worm) hypothetical protein 0.0174 0.1188 0.6263
Schistosoma mansoni alpha-glucosidase 0.016 0.1042 0.1994
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0157 0.1017 1
Brugia malayi hypothetical protein 0.0166 0.1108 0.5842
Brugia malayi latrophilin 2 splice variant baaae 0.0119 0.0638 0.3364
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0108 0.0523 0.5
Loa Loa (eye worm) hypothetical protein 0.0108 0.0523 0.2755
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0108 0.0523 0.5
Loa Loa (eye worm) hypothetical protein 0.0119 0.0638 0.3364
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.2657 0.2252
Brugia malayi Pre-SET motif family protein 0.0245 0.1897 1
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0108 0.0523 0.2755
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.2657 0.2252
Trichomonas vaginalis sphingomyelin synthetase, putative 0.1058 1 1
Schistosoma mansoni hypothetical protein 0.0579 0.5225 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.2657 0.2252
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0108 0.0523 0.2755
Brugia malayi Sphingomyelin synthase-related 1 0.0108 0.0523 0.2755
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.2657 0.2252
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0174 0.1188 0.6263
Loa Loa (eye worm) hypothetical protein 0.0108 0.0523 0.2755
Toxoplasma gondii aldehyde dehydrogenase 0.0138 0.083 1
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 3 0.0108 0.0523 0.2755
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0157 0.1017 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0185 0.13 0.6851
Echinococcus multilocularis geminin 0.0579 0.5225 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0523 0.2755
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0322 0.2657 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0138 0.083 0.1589
Loa Loa (eye worm) hypothetical protein 0.0108 0.0523 0.2755
Schistosoma mansoni spingomyelin synthetase-related 0.0108 0.0523 0.1
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0108 0.0523 0.5
Echinococcus multilocularis sphingomyelin synthase protein 1 0.0108 0.0523 0.1
Schistosoma mansoni hypothetical protein 0.0119 0.0638 0.1221
Schistosoma mansoni hypothetical protein 0.0579 0.5225 1
Treponema pallidum fructose-bisphosphate aldolase 0.0322 0.2657 0.5
Echinococcus granulosus sphingomyelin synthase protein 1 0.0108 0.0523 0.1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.2657 0.2252
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.2657 0.2252
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0138 0.083 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0185 0.13 0.2487
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0322 0.2657 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0523 0.2755
Plasmodium vivax sphingomyelin synthase 1, putative 0.0108 0.0523 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0174 0.1188 0.6263
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0108 0.0523 0.2755
Echinococcus multilocularis lysosomal alpha glucosidase 0.0185 0.13 0.2487
Giardia lamblia Fructose-bisphosphate aldolase 0.0322 0.2657 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 65 % Cytotoxicity against human SH-SY5Y cells assessed as cell viability at 1 uM after 48 hrs by MTT assay ChEMBL. 21696175

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.