Detailed information for compound 400008

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2363.55 | Formula: C84H138O68Te
  • H donors: 40 H acceptors: 40 LogP: -28.18 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 4
  • SMILES: OCC1O[C@@H]2O[C@@H]3C(CO)O[C@@H](C(C3O)O)O[C@@H]3C(CO)O[C@@H](C(C3O)O)O[C@@H]3C(CO)O[C@@H](C(C3O)O)O[C@@H]3C(O[C@@H](O[C@@H]4C(O[C@H](O[C@@H]5C(O[C@H](O[C@H]1C(C2O)O)C(O)C5O)C[Te]CC1O[C@@H]2O[C@@H]5C(CO)O[C@H](C(C5O)O)O[C@@H]5C(CO)O[C@@H](C(C5O)O)O[C@@H]5C(CO)O[C@@H](C(C5O)O)O[C@@H]5C(O[C@H](O[C@@H]6C(O[C@H](O[C@@H]7C(O[C@H](O[C@H]1C(C2O)O)C(O)C7O)CO)C(O)C6O)CO)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO
  • InChi: 1S/C84H138O68Te/c85-1-15-57-31(99)45(113)73(127-15)143-61-19(5-89)131-77(49(117)35(61)103)147-65-23(9-93)135-81(53(121)39(65)107)151-69-27(137-83(55(123)41(69)109)149-67-25(11-95)133-79(51(119)37(67)105)145-63-21(7-91)129-75(47(115)33(63)101)141-59-17(3-87)125-71(139-57)43(111)29(59)97)13-153-14-28-70-42(110)56(124)84(138-28)150-68-26(12-96)134-80(52(120)38(68)106)146-64-22(8-92)130-76(48(116)34(64)102)142-60-18(4-88)126-72(44(112)30(60)98)140-58-16(2-86)128-74(46(114)32(58)100)144-62-20(6-90)132-78(50(118)36(62)104)148-66-24(10-94)136-82(152-70)54(122)40(66)108/h15-124H,1-14H2/t15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78+,79+,80-,81-,82-,83-,84-/m1/s1
  • InChiKey: HXQPYRLIMMRKRK-BLRXOPECSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thioredoxin reductase 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii NADPH-glutathione reductase thioredoxin reductase 3 607 aa 541 aa 27.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0491 0.2447 0.2447
Plasmodium falciparum glutathione reductase 0.0057 0.0194 0.0194
Plasmodium vivax glutathione reductase, putative 0.0057 0.0194 0.0194
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.1946 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0491 0.2447 1
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.1946 1 1
Schistosoma mansoni glutathione synthetase 0.0491 0.2447 0.2447
Plasmodium vivax octaprenyl pyrophosphate synthase, putative 0.0491 0.2447 0.2447
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0491 0.2447 0.2447
Trypanosoma cruzi solanesyl-diphosphate synthase 0.0491 0.2447 0.2447
Brugia malayi Thioredoxin reductase 0.0057 0.0194 0.0194
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.0194 0.0194
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.1946 1 1
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0491 0.2447 0.2447
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1946 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0058 0.0198 0.0198
Echinococcus multilocularis thioredoxin glutathione reductase 0.0058 0.0198 0.0198
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0491 0.2447 1
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.1946 1 1
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.1946 1 1
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.1946 1 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.1946 1 1
Giardia lamblia Farnesyl diphosphate synthase 0.1946 1 1
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0491 0.2447 0.2447
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0491 0.2447 0.2447
Leishmania major trypanothione reductase 0.0057 0.0194 0.0194
Echinococcus granulosus farnesyl pyrophosphate synthase 0.1946 1 1
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0491 0.2447 0.2447
Mycobacterium tuberculosis Probable multifunctional geranylgeranyl pyrophosphate synthetase IdsA1 (GGPP synthetase) (ggppsase) (geranylgeranyl diphosphate 0.0491 0.2447 0.2447
Plasmodium falciparum thioredoxin reductase 0.0057 0.0194 0.0194
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 0.0491 0.2447 0.2447
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0491 0.2447 0.5
Brugia malayi glutathione reductase 0.0057 0.0194 0.0194
Mycobacterium tuberculosis Possible polyprenyl synthetase IdsB (polyprenyl transferase) (polyprenyl diphosphate synthase) 0.0491 0.2447 0.2447
Treponema pallidum octaprenyl-diphosphate synthase 0.0491 0.2447 1
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0491 0.2447 1
Leishmania major polyprenyl synthase, putative 0.0491 0.2447 0.2447
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0491 0.2447 0.2447
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0491 0.2447 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1946 1 1
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.1946 1 1
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.0491 0.2447 0.2447
Brugia malayi Polyprenyl synthetase family protein 0.0491 0.2447 0.2447
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.1946 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0491 0.2447 0.5
Mycobacterium ulcerans polyprenyl synthetase IdsB 0.0491 0.2447 0.2447
Toxoplasma gondii thioredoxin reductase 0.0057 0.0194 0.0194
Plasmodium falciparum octaprenyl pyrophosphate synthase 0.0491 0.2447 0.2447
Trypanosoma cruzi polyprenyl synthase, putative 0.0491 0.2447 0.2447
Schistosoma mansoni farnesyl pyrophosphate synthase 0.1946 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.0491 0.2447 0.2297
Schistosoma mansoni trans-prenyltransferase 0.0491 0.2447 0.2447
Leishmania major farnesyl pyrophosphate synthase 0.1946 1 1
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0491 0.2447 0.2447
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0491 0.2447 0.2447
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.0194 0.0194
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1946 1 1
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0491 0.2447 0.2297
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC2 (polyprenyl pyrophosphate synthetase) 0.0491 0.2447 0.2447
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1946 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.1946 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.0194 0.0194
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0491 0.2447 0.2447
Trypanosoma brucei trypanothione reductase 0.0057 0.0194 0.0194
Leishmania major solanesyl-diphosphate synthase, putative 0.0491 0.2447 0.2447
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.0491 0.2447 0.2447
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0491 0.2447 1
Trypanosoma cruzi polyprenyl synthase, putative 0.0491 0.2447 0.2447

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.5 uM Inhibition of thioredoxin reductase in the presence of thioredoxinand insulin ChEMBL. 14695837
IC50 (binding) = 0.5 uM Inhibition of thioredoxin reductase in the presence of thioredoxinand insulin ChEMBL. 14695837
IC50 (functional) = 1.4 uM Inhibition of growth of MCF-7 breast cancer cells in culture ChEMBL. 14695837
IC50 (functional) = 1.4 uM Inhibition of growth of MCF-7 breast cancer cells in culture ChEMBL. 14695837
IC50 (binding) = 2.4 uM Inhibition of thioredoxin reductase ChEMBL. 14695837
IC50 (binding) = 2.4 uM Inhibition of thioredoxin reductase ChEMBL. 14695837

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 14695837

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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