Detailed information for compound 54025

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.339 | Formula: C16H21NO9
  • H donors: 7 H acceptors: 8 LogP: -0.91 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC1OC(CCNc2cc(cc(c2)C(=O)O)C(=O)O)C(C(C1O)O)O
  • InChi: 1S/C16H21NO9/c18-6-11-13(20)14(21)12(19)10(26-11)1-2-17-9-4-7(15(22)23)3-8(5-9)16(24)25/h3-5,10-14,17-21H,1-2,6H2,(H,22,23)(H,24,25)
  • InChiKey: UTVGGQPXWWEAIT-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma cruzi trypanothione reductase, putative Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin 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
Leishmania mexicana trypanothione 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 yoelii thioredoxin 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
Plasmodium vivax thioredoxin reductase, putative 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
Cryptosporidium parvum thioredoxin reductase 1 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
Plasmodium falciparum 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
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
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin 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
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 vivax glutathione reductase, putative 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
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase 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
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase 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
Brugia malayi Thioredoxin reductase 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
Babesia bovis thiodoxin reductase, putative 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
Loa Loa (eye worm) 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
Plasmodium falciparum glutathione reductase 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
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast trypanothione reductase, putative 492 aa 548 aa 21.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis thioredoxin glutathione reductase 0.0076 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0048 0.4593 0.4303
Plasmodium vivax flavodoxin domain containing protein 0.0042 0.3557 0.3211
Schistosoma mansoni cytochrome P450 reductase 0.0048 0.4593 0.4593
Plasmodium falciparum nitric oxide synthase, putative 0.0048 0.4593 0.4303
Echinococcus granulosus thioredoxin glutathione reductase 0.0076 1 1
Leishmania major cytochrome P450 reductase, putative 0.0042 0.3557 0.3211
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0048 0.4593 0.4303
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0048 0.4593 0.4303
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0048 0.4593 0.4303
Loa Loa (eye worm) hypothetical protein 0.0048 0.4593 0.3921
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0026 0.0509 0.5
Trypanosoma cruzi p450 reductase, putative 0.0048 0.4593 0.4303
Brugia malayi FAD binding domain containing protein 0.003 0.1106 0.0629
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0026 0.0509 0.0509
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0042 0.3557 0.7462
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0048 0.4593 1
Giardia lamblia Hypothetical protein 0.0042 0.3557 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0076 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0048 0.4593 0.4303
Brugia malayi FAD binding domain containing protein 0.0048 0.4593 0.4303
Plasmodium falciparum glutathione reductase 0.0076 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0042 0.3557 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0048 0.4593 0.4303
Toxoplasma gondii NADPH-glutathione reductase 0.0026 0.0509 0.0509
Plasmodium vivax glutathione reductase, putative 0.0076 1 1
Leishmania major trypanothione reductase 0.0076 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0048 0.4593 0.4303
Loa Loa (eye worm) FAD binding domain-containing protein 0.0048 0.4593 0.3921
Trichomonas vaginalis sulfite reductase, putative 0.0048 0.4593 1
Echinococcus multilocularis methionine synthase reductase 0.003 0.1106 0.0629
Schistosoma mansoni NADPH flavin oxidoreductase 0.0024 0.0069 0.0069
Trypanosoma cruzi trypanothione reductase, putative 0.0076 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0048 0.4593 0.4303
Plasmodium falciparum thioredoxin reductase 0.0076 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0048 0.4593 0.4303
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.003 0.1106 0.1106
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0048 0.4593 0.4303
Brugia malayi Thioredoxin reductase 0.0076 1 1
Trypanosoma brucei trypanothione reductase 0.0076 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0076 1 1
Chlamydia trachomatis sulfite reductase 0.003 0.1106 1
Loa Loa (eye worm) glutathione reductase 0.0076 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0076 1 1
Treponema pallidum NADH oxidase 0.0026 0.0509 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0026 0.0509 0.5
Leishmania major p450 reductase, putative 0.0048 0.4593 0.4303
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0026 0.0509 0.5
Toxoplasma gondii thioredoxin reductase 0.0076 1 1
Echinococcus granulosus methionine synthase reductase 0.003 0.1106 0.0629
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0048 0.4593 0.4303
Brugia malayi flavodoxin family protein 0.0048 0.4593 0.4303
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0026 0.0509 0.0509
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0048 0.4593 0.4303
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0048 0.4593 0.4303

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 mM In vitro inhibitory activity against binding of Selectin E to human recombinant AGP (alpha-1 acid glycoprotein) at a concentration of 10 mM; NA- Not active ChEMBL. 11206447

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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