Detailed information for compound 1731518

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 574.532 | Formula: C31H26O11
  • H donors: 6 H acceptors: 9 LogP: 3.03 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 3
  • SMILES: COC(=O)[C@]12Oc3c4c(cc(c3C(=O)C2=C(CC[C@@H]1O)O)O)C[C@@]12C=C[C@@H]4C(=O)C1=C(O)c1c([C@@H]2O)cc(cc1O)C
  • InChi: 1S/C31H26O11/c1-11-7-14-20(16(33)8-11)25(37)23-24(36)13-5-6-30(23,28(14)39)10-12-9-17(34)21-26(38)22-15(32)3-4-18(35)31(22,29(40)41-2)42-27(21)19(12)13/h5-9,13,18,28,32-35,37,39H,3-4,10H2,1-2H3/t13-,18-,28-,30-,31-/m0/s1
  • InChiKey: USDXJUAYCMLRSA-PZDSXNNWSA-N  

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
Onchocerca volvulus 0.4707 1 0.5
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0103 0 0.5
Loa Loa (eye worm) hypothetical protein 0.4707 1 1
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0103 0 0.5
Entamoeba histolytica hypothetical membrane-spanning protein 0.0103 0 0.5
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0103 0 0.5
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0103 0 0.5
Echinococcus granulosus translocator protein 0.4707 1 1
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0103 0 0.5
Onchocerca volvulus 0.4707 1 0.5
Plasmodium vivax sphingomyelin synthase 1, putative 0.0103 0 0.5
Schistosoma mansoni peripheral-type benzodiazepine receptor 0.4707 1 1
Loa Loa (eye worm) hypothetical protein 0.4707 1 1
Brugia malayi hypothetical protein 0.1901 0.3904 0.3904
Onchocerca volvulus 0.4707 1 0.5
Plasmodium falciparum sphingomyelin synthase 2, putative 0.0103 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1981 0.4079 0.4079
Leishmania major phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0103 0 0.5
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0103 0 0.5
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0103 0 0.5
Entamoeba histolytica hypothetical protein 0.0103 0 0.5
Trichomonas vaginalis hypothetical protein 0.0103 0 0.5
Entamoeba histolytica hypothetical protein 0.0103 0 0.5
Entamoeba histolytica hypothetical protein 0.0103 0 0.5
Plasmodium vivax sphingomyelin synthase 2, putative 0.0103 0 0.5
Entamoeba histolytica hypothetical protein 0.0103 0 0.5
Mycobacterium ulcerans tryptophan-rich sensory protein 0.4707 1 0.5
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0103 0 0.5
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0103 0 0.5
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.1981 0.4079 0.4079
Loa Loa (eye worm) hypothetical protein 0.4707 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0103 0 0.5
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0103 0 0.5
Echinococcus multilocularis translocator protein 0.4707 1 1
Trypanosoma brucei ceramide phosphorylethanolamine synthase 0.0103 0 0.5
Entamoeba histolytica hypothetical protein 0.0103 0 0.5
Loa Loa (eye worm) hypothetical protein 0.4707 1 1
Toxoplasma gondii hypothetical protein 0.0103 0 0.5
Trypanosoma brucei inositol phosphorylceramide synthase 0.0103 0 0.5
Onchocerca volvulus 0.4707 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 11.38 uM Cytotoxicity against human A549 assessed as cell viability measured after 48 hrs by MTT assay ChEMBL. 23586920
IC50 (functional) > 40 uM Cytotoxicity against human SW480 assessed as cell viability measured after 48 hrs by MTT assay ChEMBL. 23586920

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23586920

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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