Detailed information for compound 1045081

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 189.209 | Formula: C8H15NO4
  • H donors: 1 H acceptors: 3 LogP: 2.23 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)O[C@H]1CCCCCC[C@@H]1O
  • InChi: 1S/C8H15NO4/c10-7-5-3-1-2-4-6-8(7)13-9(11)12/h7-8,10H,1-6H2/t7-,8-/m0/s1
  • InChiKey: IWKAONCFSJZOOC-YUMQZZPRSA-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
Homo sapiens glutathione reductase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) thioredoxin reductase 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
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative 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
Cryptosporidium parvum thioredoxin reductase 1 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
Plasmodium vivax thioredoxin reductase, putative 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 yoelii thioredoxin 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
Plasmodium knowlesi 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
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
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione 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
Loa Loa (eye worm) glutathione reductase 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
Plasmodium falciparum 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
Brugia malayi Thioredoxin 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
Babesia bovis thiodoxin 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
Plasmodium berghei glutathione reductase, putative 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
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
Trypanosoma cruzi trypanothione reductase, putative 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
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase 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
Plasmodium yoelii 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 glutathione reductase 522 aa 545 aa 25.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0011 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0147 1 1
Plasmodium falciparum thioredoxin reductase 0.0076 0.4785 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0019 0.062 0.1295
Schistosoma mansoni hypothetical protein 0.0136 0.9197 0.9197
Echinococcus multilocularis thioredoxin glutathione reductase 0.0076 0.4785 0.4785
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0 0.5
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0026 0.1134 0.2369
Onchocerca volvulus Bile acid receptor homolog 0.0011 0 0.5
Brugia malayi Thioredoxin reductase 0.0076 0.4785 1
Trypanosoma brucei trypanothione reductase 0.0076 0.4785 1
Trichomonas vaginalis glutathione reductase, putative 0.0026 0.1134 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0026 0.1134 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0136 0.9197 1
Plasmodium falciparum glutathione reductase 0.0076 0.4785 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0019 0.062 0.1295
Treponema pallidum NADH oxidase 0.0026 0.1134 0.5
Toxoplasma gondii thioredoxin reductase 0.0076 0.4785 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0026 0.1134 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0026 0.1134 0.5
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0026 0.1134 0.1134
Leishmania major trypanothione reductase 0.0076 0.4785 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0076 0.4785 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0026 0.1134 0.1233
Loa Loa (eye worm) thioredoxin reductase 0.0076 0.4785 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0026 0.1134 0.1134
Brugia malayi glutathione reductase 0.0076 0.4785 1
Trypanosoma cruzi trypanothione reductase, putative 0.0076 0.4785 1
Schistosoma mansoni thyroid hormone receptor 0.0147 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0076 0.4785 0.5203
Plasmodium vivax thioredoxin reductase, putative 0.0076 0.4785 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0136 0.9197 0.9197
Giardia lamblia NADH oxidase lateral transfer candidate 0.0026 0.1134 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0026 0.1134 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0026 0.1134 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0026 0.1134 0.5
Loa Loa (eye worm) glutathione reductase 0.0076 0.4785 1
Trichomonas vaginalis mercuric reductase, putative 0.0026 0.1134 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0026 0.1134 0.5
Plasmodium vivax glutathione reductase, putative 0.0076 0.4785 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 23 mM Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry ChEMBL. 20430631
IC50 (binding) = 14.2 uM Inhibition of human erythrocyte glutathione reductase ChEMBL. 19447620
IC50 (binding) = 181 uM Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry ChEMBL. 20430631
Ki (binding) = 45.2 mM Noncompetitive inhibition of human carbonic anhydrase 1 esterase activity by Lineweaver-Burke plot analysis ChEMBL. 20430631
Ki (binding) = 21.9 uM Inhibition of human erythrocyte glutathione reductase ChEMBL. 19447620
Ki (binding) = 267.2 uM Noncompetitive inhibition of human carbonic anhydrase 2 esterase activity by Lineweaver-Burke plot analysis ChEMBL. 20430631

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.