Detailed information for compound 329026

Basic information

Technical information
  • TDR Targets ID: 329026
  • Name: (1R,2R,3R,5R,6R)-2-amino-3-[(2,3-difluorophen yl)methoxy]-6-fluorobicyclo[3.1.0]hexane-2,6- dicarboxylic acid
  • MW: 345.271 | Formula: C15H14F3NO5
  • H donors: 3 H acceptors: 4 LogP: -1.71 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)[C@]1(N)[C@H](OCc2cccc(c2F)F)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O
  • InChi: 1S/C15H14F3NO5/c16-8-3-1-2-6(10(8)17)5-24-9-4-7-11(14(7,18)12(20)21)15(9,19)13(22)23/h1-3,7,9,11H,4-5,19H2,(H,20,21)(H,22,23)/t7-,9-,11+,14-,15+/m1/s1
  • InChiKey: JFOVWTWJGNBRCJ-WJRHDCNNSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (1R,2R,3R,5R,6R)-2-amino-3-[(2,3-difluorophenyl)methoxy]-6-fluoro-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
  • (1R,2R,3R,5R,6R)-2-azanyl-3-[(2,3-difluorophenyl)methoxy]-6-fluoro-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
  • (1R,2R,3R,5R,6R)-2-amino-3-(2,3-difluorobenzyl)oxy-6-fluoro-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Metabotropic glutamate receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus granulosus metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus granulosus metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum ko:K04606 glutamate receptor, metabotropic 3, putative Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi Metabotropic glutamate receptor precursor. Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) Get druggable targets OG5_127095 All targets in OG5_127095
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum Metabotropic glutamate receptor precursor, putative Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
Loa Loa (eye worm) glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma mansoni metabotropic glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Cell death abnormality protein 8 homolog Metabotropic glutamate receptor 2   872 aa 883 aa 43.3 %
Onchocerca volvulus Golgi-associated plant pathogenesis-related protein 1 homolog Metabotropic glutamate receptor 2   872 aa 884 aa 35.3 %
Onchocerca volvulus Metabotropic glutamate receptor 2   872 aa 774 aa 20.4 %
Schistosoma mansoni metabotropic glutamate receptor Metabotropic glutamate receptor 2   872 aa 892 aa 26.9 %
Loa Loa (eye worm) hypothetical protein Metabotropic glutamate receptor 2   872 aa 822 aa 21.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni metabotropic glutamate receptor 0.003 0.1122 0.115
Plasmodium falciparum nitric oxide synthase, putative 0.005 0.4999 0.5
Giardia lamblia Hypothetical protein 0.0044 0.3897 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.005 0.4999 0.4258
Toxoplasma gondii flavodoxin domain-containing protein 0.0025 0.0115 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0031 0.129 0.1342
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.005 0.4999 0.4258
Brugia malayi Metabotropic glutamate receptor precursor. 0.0061 0.7241 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.005 0.4999 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.005 0.4999 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.005 0.4999 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.005 0.4999 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0025 0.0188 0.0084
Trypanosoma cruzi cytochrome P450 reductase, putative 0.005 0.4999 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0025 0.0115 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0031 0.129 0.129
Loa Loa (eye worm) hypothetical protein 0.005 0.4999 0.4999
Trichomonas vaginalis sulfite reductase, putative 0.005 0.4999 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0075 1 1
Chlamydia trachomatis sulfite reductase 0.0031 0.129 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0069 0.8878 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0051 0.5304 0.4608
Brugia malayi FAD binding domain containing protein 0.0031 0.129 0.0274
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.005 0.4999 1
Trypanosoma cruzi p450 reductase, putative 0.005 0.4999 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.005 0.4999 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.005 0.4999 0.5
Schistosoma mansoni cytochrome P450 reductase 0.005 0.4999 0.5574
Brugia malayi flavodoxin family protein 0.005 0.4999 0.6335
Schistosoma mansoni metabotropic glutamate receptor 0.0051 0.5304 0.5922
Leishmania major p450 reductase, putative 0.005 0.4999 1
Loa Loa (eye worm) hypothetical protein 0.0075 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.005 0.4999 0.4258
Giardia lamblia Nitric oxide synthase, inducible 0.0044 0.3897 0.5
Loa Loa (eye worm) glutamate receptor 0.0061 0.7241 0.7241
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0055 0.6119 0.8166
Echinococcus granulosus NADPH cytochrome P450 reductase 0.005 0.4999 0.4258
Brugia malayi FAD binding domain containing protein 0.005 0.4999 0.6335
Echinococcus granulosus metabotropic glutamate receptor 2 0.0051 0.5304 0.4608
Loa Loa (eye worm) FAD binding domain-containing protein 0.005 0.4999 0.4999
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.005 0.4999 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.005 0.4999 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.25 nM Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]-MGS0008 ChEMBL. 15317467
Ki (binding) = 4.25 nM Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]-MGS0008 ChEMBL. 15317467

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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