Detailed information for compound 317756

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.306 | Formula: C21H23BrF2O4
  • H donors: 1 H acceptors: 2 LogP: 6.31 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC(=O)c1ccc(c(c1O)Br)OCCCCOc1cccc(c1F)F)C
  • InChi: 1S/C21H23BrF2O4/c1-13(2)12-16(25)14-8-9-17(19(22)21(14)26)27-10-3-4-11-28-18-7-5-6-15(23)20(18)24/h5-9,13,26H,3-4,10-12H2,1-2H3
  • InChiKey: HTKSUMYTLRNOEI-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutamate receptor, metabotropic 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis metabotropic glutamate receptor 5 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
Schistosoma mansoni metabotropic glutamate receptor 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 japonicum ko:K04606 glutamate receptor, metabotropic 3, 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
Schistosoma japonicum Metabotropic glutamate receptor precursor, putative 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 japonicum hypothetical protein 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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus granulosus metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095

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 sodium bile acid cotransporter 0.1506 1 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0075 0.0308 0.0165
Onchocerca volvulus 0.1506 1 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.0611 0.3935 0.3935
Echinococcus granulosus sodium bile acid cotransporter 0.1506 1 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0061 0.0212 0.0212
Schistosoma mansoni metabotropic glutamate receptor 0.0051 0.0145 0.0145
Echinococcus granulosus sodium bile acid cotransporter 0.1506 1 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0308 0.0098
Schistosoma mansoni sodium-bile acid cotransporter related 0.1506 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0069 0.0269 0.0269
Loa Loa (eye worm) hypothetical protein 0.1506 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0055 0.0173 0.0173
Schistosoma mansoni sodium-bile acid cotransporter 0.0896 0.5863 0.5863
Echinococcus granulosus sodium bile acid cotransporter 0.1506 1 1
Echinococcus multilocularis sodium bile acid cotransporter 0.1506 1 1
Echinococcus multilocularis sodium bile acid cotransporter 0.1506 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0075 0.0308 0.0165

Activities

Activity type Activity value Assay description Source Reference
Brain/Plasma (ADMET) 0 Ratio of brain to plasma levels was determined upon administration at 20 mpk intraperitoneally after 2 h; Not determined ChEMBL. 15501058
Cl (ADMET) = 75 ml min-1 kg-1 Total clearance of the compound in rat plasma upon administration at 2 mpk iv or 10 mpk po ChEMBL. 15501058
Concentration in Brain (ADMET) 0 nM Compound level in rat brain was determined upon administration at 2 mpk iv or 10 mpk po; Not determined ChEMBL. 15501058
EC50 (functional) = 558 nM Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]-GTP gama S binding assay ChEMBL. 15501058
EC50 (functional) = 558 nM Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]-GTP gama S binding assay ChEMBL. 15501058
F (ADMET) = 0 % Bioavailability in rat (dose 2 mg/kg i.v. and 10 mg/kg p.o.) ChEMBL. 15501058
Potentiation (binding) = 88 % Potentiation as percent of maximum glutamate response at 1 mM ChEMBL. 15501058
Potentiation (binding) = 88 % Potentiation as percent of maximum glutamate response at 1 mM ChEMBL. 15501058

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.

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