Detailed information for compound 1279757

Basic information

Technical information
  • TDR Targets ID: 1279757
  • Name: (1S,4R,5R,6R)-6-(pyridin-3-ylmethylcarbamoyl) -7-oxabicyclo[2.2.1]heptane-5-carboxylic acid
  • MW: 276.288 | Formula: C14H16N2O4
  • H donors: 2 H acceptors: 4 LogP: -0.29 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H]1[C@@H]2CC[C@H]([C@@H]1C(=O)O)O2)NCc1cccnc1
  • InChi: 1S/C14H16N2O4/c17-13(16-7-8-2-1-5-15-6-8)11-9-3-4-10(20-9)12(11)14(18)19/h1-2,5-6,9-12H,3-4,7H2,(H,16,17)(H,18,19)/t9-,10+,11-,12-/m0/s1
  • InChiKey: XDGFRUCYWYGAAJ-USZNOCQGSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (1S,4R,5R,6R)-6-(3-pyridylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-5-carboxylic acid
  • (1S,4R,5R,6R)-6-[oxo-(3-pyridylmethylamino)methyl]-7-oxabicyclo[2.2.1]heptane-5-carboxylic acid
  • NCGC00013569
  • NSC-47085

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089

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
Echinococcus multilocularis metabotropic glutamate receptor 2 0.2283 0.6319 0.6319
Onchocerca volvulus Poor gastrulation protein homolog 0.0442 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0698 0.088 0.088
Loa Loa (eye worm) glutamate receptor 0.2725 0.7838 0.7838
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0698 0.088 0.088
Schistosoma mansoni metabotropic glutamate receptor 0.2283 0.6319 0.6929
Brugia malayi Metabotropic glutamate receptor precursor. 0.2725 0.7838 1
Brugia malayi metabotropic glutamate receptor type 2 0.1328 0.3042 0.3881
Loa Loa (eye worm) hypothetical protein 0.3354 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.2469 0.6958 0.8878
Loa Loa (eye worm) glutamate receptor 0.1072 0.2162 0.2162
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.3098 0.912 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.3354 1 1
Schistosoma mansoni metabotropic glutamate receptor 0.1328 0.3042 0.3335
Echinococcus granulosus metabotropic glutamate receptor 2 0.2283 0.6319 0.6319
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0442 0 0.5
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0698 0.088 0.088
Brugia malayi Receptor family ligand binding region containing protein 0.0698 0.088 0.1122

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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