Detailed information for compound 1780729

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 558.706 | Formula: C20H30O10S4
  • H donors: 8 H acceptors: 8 LogP: -1.37 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@H]1O[C@H](SSCc2cccc(c2)CSS[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C20H30O10S4/c21-5-11-13(23)15(25)17(27)19(29-11)33-31-7-9-2-1-3-10(4-9)8-32-34-20-18(28)16(26)14(24)12(6-22)30-20/h1-4,11-28H,5-8H2/t11-,12-,13-,14-,15+,16+,17+,18+,19-,20-/m1/s1
  • InChiKey: RANXBKQGNYWKHN-XGTFBJHHSA-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
Echinococcus granulosus insulin receptor 0.131936 0.290561 0.286266
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.184282 0.422745 1
Schistosoma mansoni tyrosine kinase 0.131936 0.290561 0.288139
Schistosoma mansoni tyrosine kinase 0.131936 0.290561 0.288139
Leishmania major pteridine reductase 1 0.104616 0.221575 0.874845
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.116829 0.252413 1
Schistosoma mansoni tyrosine kinase 0.412885 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.184282 0.422745 0.41925
Loa Loa (eye worm) thymidylate synthase 0.0370391 0.0509327 0.0451877
Schistosoma mansoni tyrosine kinase 0.219499 0.511671 0.510004
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.116829 0.252413 1
Echinococcus multilocularis thymidylate synthase 0.0370391 0.0509327 0.0451877
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.131936 0.290561 0.286266
Trichomonas vaginalis conserved hypothetical protein 0.0176206 0.00189783 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.116829 0.252413 1
Echinococcus granulosus dihydrofolate reductase 0.184282 0.422745 0.41925
Schistosoma mansoni tyrosine kinase 0.219499 0.511671 0.510004
Leishmania major biopterin transporter, putative;with=GeneDB:LinJ35_V3.5120 0.085779 0.174008 0.681793
Echinococcus granulosus thymidylate synthase 0.0370391 0.0509327 0.0451877
Echinococcus multilocularis dihydrofolate reductase 0.184282 0.422745 0.41925
Trypanosoma brucei pteridine reductase 1 0.104415 0.221066 0.872775
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.116829 0.252413 1
Echinococcus multilocularis epidermal growth factor receptor 0.221839 0.517581 0.514661
Echinococcus multilocularis epidermal growth factor receptor 0.412885 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.184282 0.422745 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.116829 0.252413 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.412885 1 1
Echinococcus multilocularis insulin receptor 0.131936 0.290561 0.286266
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0370391 0.0509327 0.116515
Schistosoma mansoni tyrosine kinase 0.219499 0.511671 0.510004
Loa Loa (eye worm) TK/INSR protein kinase 0.131936 0.290561 0.286266
Brugia malayi Dihydrofolate reductase 0.184282 0.422745 0.421647
Schistosoma mansoni tyrosine kinase 0.221839 0.517581 0.515935
Echinococcus granulosus insulin growth factor 1 receptor beta 0.131936 0.290561 0.286266
Brugia malayi thymidylate synthase 0.0370391 0.0509327 0.0491281
Brugia malayi dihydrofolate reductase family protein 0.184282 0.422745 0.421647
Leishmania major dihydrofolate reductase-thymidylate synthase 0.116829 0.252413 1
Schistosoma mansoni pyruvate dehydrogenase 0.0192518 0.00601692 0.00262393
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.221839 0.517581 0.514661
Brugia malayi kinase, mitochondrial precursor 0.0192518 0.00601692 0.00412692
Echinococcus granulosus epidermal growth factor receptor 0.221839 0.517581 0.514661
Brugia malayi Furin-like cysteine rich region family protein 0.412885 1 1
Onchocerca volvulus 0.0370391 0.0509327 0.5
Schistosoma mansoni dihydrofolate reductase 0.184282 0.422745 0.420774
Echinococcus granulosus epidermal growth factor receptor 0.412885 1 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0192518 0.00601692 0.0164424
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.184282 0.422745 1
Brugia malayi Protein kinase domain containing protein 0.131936 0.290561 0.289212
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0370391 0.0509327 0.0476931
Schistosoma mansoni tyrosine kinase 0.221839 0.517581 0.515935
Echinococcus multilocularis 0.127797 0.28011 0.275752
Chlamydia trachomatis dihydrofolate reductase 0.184282 0.422745 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 2000 uM Cytotoxicity against human HeLa cells after 24 hrs by resazurin assay ChEMBL. 23659860
IC50 (functional) = 19.7 uM Trypanocidal activity against Trypanosoma cruzi H510 trypomastigotes infected in human HeLa cells at 37 degC after 18 hrs by resazurin assay ChEMBL. 23659860
IC50 (functional) = 26.4 uM Trypanocidal activity against Trypanosoma cruzi strain CL trypomastigotes infected in human HeLa cells at 37 degC after 18 hrs by resazurin assay ChEMBL. 23659860

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 23659860

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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