Detailed information for compound 1561905

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.419 | Formula: C21H22F4N4O
  • H donors: 0 H acceptors: 2 LogP: 4.53 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CN(CC[C@@H]1c1ccc(cc1F)OC(F)(F)F)Cc1nc2c(n1C)cccn2
  • InChi: 1S/C21H22F4N4O/c1-13-11-29(12-19-27-20-18(28(19)2)4-3-8-26-20)9-7-15(13)16-6-5-14(10-17(16)22)30-21(23,24)25/h3-6,8,10,13,15H,7,9,11-12H2,1-2H3/t13-,15+/m1/s1
  • InChiKey: CQTZXNPIJZSXKK-HIFRSBDPSA-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
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
Loa Loa (eye worm) glutamate receptor 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 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 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
Echinococcus granulosus metabotropic glutamate receptor 2 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
Echinococcus multilocularis metabotropic glutamate receptor 5 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
Schistosoma japonicum hypothetical protein 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) hypothetical protein 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
Loa Loa (eye worm) hypothetical protein Metabotropic glutamate receptor 2   872 aa 822 aa 21.2 %
Onchocerca volvulus Metabotropic glutamate receptor 2   872 aa 774 aa 20.4 %
Onchocerca volvulus Golgi-associated plant pathogenesis-related protein 1 homolog Metabotropic glutamate receptor 2   872 aa 884 aa 35.3 %
Schistosoma mansoni metabotropic glutamate receptor Metabotropic glutamate receptor 2   872 aa 892 aa 26.9 %
Onchocerca volvulus Cell death abnormality protein 8 homolog Metabotropic glutamate receptor 2   872 aa 883 aa 43.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Metabotropic glutamate receptor precursor. 0.0122 0.7838 1
Brugia malayi metabotropic glutamate receptor type 2 0.006 0.3042 0.3881
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Loa Loa (eye worm) glutamate receptor 0.0048 0.2162 0.2162
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0111 0.6958 0.8878
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0139 0.912 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.015 1 1
Schistosoma mansoni metabotropic glutamate receptor 0.006 0.3042 0.3335
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.002 0 0.5
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0031 0.088 0.088
Echinococcus granulosus metabotropic glutamate receptor 2 0.0102 0.6319 0.6319
Brugia malayi Receptor family ligand binding region containing protein 0.0031 0.088 0.1122
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0102 0.6319 0.6319
Onchocerca volvulus Poor gastrulation protein homolog 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.088 0.088
Loa Loa (eye worm) glutamate receptor 0.0122 0.7838 0.7838
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0031 0.088 0.088
Schistosoma mansoni metabotropic glutamate receptor 0.0102 0.6319 0.6929

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 818 nM Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay ChEMBL. 21366332
Ki (binding) Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting ChEMBL. 21366332

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.

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