Detailed information for compound 80108

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 635.745 | Formula: C30H37NO10S2
  • H donors: 0 H acceptors: 5 LogP: 3.48 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCS(=O)(=O)c1cc(cc(c1OCCS(=O)(=O)c1ccncc1)OC)C1CC[C@H](O1)c1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C30H37NO10S2/c1-6-14-43(34,35)28-19-21(18-27(38-4)30(28)40-13-15-42(32,33)22-9-11-31-12-10-22)24-8-7-23(41-24)20-16-25(36-2)29(39-5)26(17-20)37-3/h9-12,16-19,23-24H,6-8,13-15H2,1-5H3/t23-,24?/m0/s1
  • InChiKey: LZCYWZNBIQDCAB-UXMRNZNESA-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
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.032 0.2902 1
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.032 0.2902 0.5
Echinococcus multilocularis tumor protein p63 0.0333 0.3079 0.427
Onchocerca volvulus Glycogen phosphorylase homolog 0.0107 0 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0107 0 0.5
Echinococcus granulosus solute carrier family 28 0.0341 0.3185 0.4418
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0842 1 0.5
Echinococcus granulosus tumor protein p63 0.0333 0.3079 0.427
Trichomonas vaginalis glycogen phosphorylase, putative 0.0107 0 0.5
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0842 1 1
Loa Loa (eye worm) glycogen phosphorylase 0.0107 0 0.5
Echinococcus multilocularis sodium:nucleoside cotransporter 2 0.0222 0.1573 0.2182
Echinococcus granulosus thymidine phosphorylase 0.0637 0.721 1
Echinococcus granulosus concentrative Na nucleoside cotransporter 0.0341 0.3185 0.4418
Trichomonas vaginalis glycogen phosphorylase, putative 0.0107 0 0.5
Echinococcus granulosus geminin 0.0168 0.0836 0.1159
Schistosoma mansoni hypothetical protein 0.0168 0.0836 1
Echinococcus multilocularis geminin 0.0168 0.0836 0.1159
Echinococcus multilocularis concentrative Na+ nucleoside cotransporter 0.0341 0.3185 0.4418
Schistosoma mansoni hypothetical protein 0.0168 0.0836 1
Echinococcus granulosus Na+ dependent nucleoside transporter 0.0341 0.3185 0.4418
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0842 1 1
Mycobacterium ulcerans thymidine phosphorylase 0.0637 0.721 0.6902
Entamoeba histolytica glycogen phosphorylase, putative 0.0107 0 0.5
Echinococcus multilocularis solute carrier family 28 0.0341 0.3185 0.4418
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0637 0.721 0.6902
Brugia malayi carbohydrate phosphorylase 0.0107 0 0.5
Giardia lamblia Glycogen phosphorylase 0.0107 0 0.5
Echinococcus multilocularis thymidine phosphorylase 0.0637 0.721 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 0 % In vivo inhibition of 10 nmole/kg PAF-induced hemoconcentration was determined at 1 mg/kg peroral administration ChEMBL. No reference
Inhibition (functional) = 0 % In vivo inhibition of 10 nmole/kg PAF-induced hemoconcentration was determined at 1 mg/kg peroral administration ChEMBL. No reference
Inhibition (binding) = 5 % In vivo inhibition of 10 nmole/kg PAF-induced plasma N-acetyl-beta-glucosaminidase (NAGA) after oral administration to rats ChEMBL. No reference
Inhibition (binding) = 5 % In vivo inhibition of 10 nmole/kg PAF-induced plasma N-acetyl-beta-glucosaminidase (NAGA) after oral administration to rats ChEMBL. No reference
Inhibition (binding) = 45 % In vitro inhibition of [3H]-C18 PAF binding to human platelet membrane Platelet activating factor receptor. ChEMBL. No reference
Inhibition (binding) = 45 % In vitro inhibition of [3H]-C18 PAF binding to human platelet membrane Platelet activating factor receptor. ChEMBL. No reference

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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