Detailed information for compound 68047

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 958.739 | Formula: C12H14O34S8--------
  • H donors: 0 H acceptors: 24 LogP: -8.76 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 3
  • SMILES: [O-]S(=O)(=O)CC1C(OC(C(C1OS(=O)(=O)[O-])OC1OC(COS(=O)(=O)[O-])C(C(C1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-]
  • InChi: 1S/C12H22O34S8/c13-47(14,15)2-3-5(41-49(19,20)21)8(12(46-54(34,35)36)40-10(3)45-53(31,32)33)39-11-9(44-52(28,29)30)7(43-51(25,26)27)6(42-50(22,23)24)4(38-11)1-37-48(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/p-8
  • InChiKey: IFTUIGCYCIOJRM-UHFFFAOYSA-F  


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
Leishmania major trypanothione reductase 0.0074 0.9717 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.003 0.2394 0.2273
Loa Loa (eye worm) glutamate receptor 0.0021 0.1022 0.1022
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0042 0.4379 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0074 0.9717 0.9712
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0058 0.708 0.7034
Brugia malayi glutathione reductase 0.0074 0.9717 1
Loa Loa (eye worm) glutamate receptor 1 0.0016 0.0157 0.0157
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0042 0.4379 1
Brugia malayi Thioredoxin reductase 0.0074 0.9717 1
Echinococcus multilocularis nmda type glutamate receptor 0.0058 0.708 0.7034
Schistosoma mansoni metabotropic glutamate receptor 0.0054 0.6434 0.6566
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0026 0.1705 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0074 0.9717 0.9712
Echinococcus granulosus glutamate receptor 2 0.003 0.2394 0.2273
Loa Loa (eye worm) hypothetical protein 0.0017 0.0317 0.0317
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.003 0.2394 0.2273
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0026 0.1705 0.5
Trypanosoma brucei trypanothione reductase 0.0074 0.9717 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0075 1 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0026 0.1705 0.1572
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0074 0.9717 1
Trypanosoma cruzi trypanothione reductase, putative 0.0074 0.9717 1
Echinococcus granulosus nmda type glutamate receptor 0.0058 0.708 0.7034
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.003 0.2394 0.2273
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0019 0.0577 0.0439
Loa Loa (eye worm) glutamate receptor 2 0.0016 0.0157 0.0157
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0019 0.0577 0.0439
Plasmodium vivax glutathione reductase, putative 0.0074 0.9717 1
Toxoplasma gondii thioredoxin reductase 0.0074 0.9717 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.288 0.288
Trichomonas vaginalis mercuric reductase, putative 0.0026 0.1705 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0317 0.0317
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0026 0.1705 0.1619
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0054 0.6434 0.6377
Echinococcus granulosus metabotropic glutamate receptor 2 0.0054 0.6434 0.6377
Brugia malayi Fibroblast growth factor family protein 0.0033 0.288 0.2848
Plasmodium falciparum glutathione reductase 0.0074 0.9717 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0063 0.7905 0.8105
Plasmodium falciparum thioredoxin reductase 0.0074 0.9717 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.003 0.2394 0.2273
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0042 0.4379 0.3338
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0042 0.4379 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.003 0.2394 0.2273
Trichomonas vaginalis glutathione reductase, putative 0.0026 0.1705 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0026 0.1705 0.5
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0022 0.1164 0.1164
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.003 0.2394 0.2273
Plasmodium vivax thioredoxin reductase, putative 0.0074 0.9717 1
Chlamydia trachomatis glutamine binding protein 0.0042 0.4379 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.1164 0.1164
Brugia malayi Receptor family ligand binding region containing protein 0.0022 0.1164 0.1054
Echinococcus multilocularis roundabout 2 0.0017 0.0317 0.0163
Echinococcus multilocularis glutamate receptor 2 0.003 0.2394 0.2273
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0049 0.5668 0.5765
Brugia malayi GCC2 and GCC3 family protein 0.0021 0.0982 0.0863
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.003 0.2394 0.2273
Loa Loa (eye worm) hypothetical protein 0.0021 0.0982 0.0982
Echinococcus granulosus roundabout 2 0.0017 0.0317 0.0163
Loa Loa (eye worm) thioredoxin reductase 0.0074 0.9717 0.9717
Loa Loa (eye worm) glutathione reductase 0.0074 0.9717 0.9717
Schistosoma mansoni glutamate receptor NMDA 0.003 0.2394 0.234
Brugia malayi metabotropic glutamate receptor type 2 0.0035 0.3259 0.3245
Schistosoma mansoni metabotropic glutamate receptor 0.0035 0.3259 0.3245
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.003 0.2394 0.2273
Giardia lamblia Hypothetical protein 0.0033 0.288 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0026 0.1705 0.1572
Loa Loa (eye worm) glutamate receptor 0.0063 0.7905 0.7905
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0026 0.1705 0.1619
Brugia malayi Fibroblast growth factor family protein 0.0033 0.288 0.2848
Loa Loa (eye worm) hypothetical protein 0.0075 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0062 0.7763 0.7956
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0042 0.4379 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.288 0.288
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0022 0.1164 0.1164

Activities

Activity type Activity value Assay description Source Reference
Delta G (binding) = -9.39 kCal mol-1 Binding affinity for Fibroblast growth factor 1 ChEMBL. 15027859
Delta G (binding) = -6.24 kCal mol-1 Binding affinity for Fibroblast growth factor 2 ChEMBL. 15027859
Kd (binding) = 0.13 uM Dissociation constant for Fibroblast growth factor 1 ChEMBL. 15027859
Kd (binding) = 26.7 uM Dissociation constant for Fibroblast growth factor 2 ChEMBL. 15027859

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

1 literature reference was collected for this gene.

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