Detailed information for compound 1526396

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.403 | Formula: C20H21F3N4
  • H donors: 0 H acceptors: 2 LogP: 3.69 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1c(CN2CCC(CC2)c2ccc(cc2)C(F)(F)F)nc2c1cccn2
  • InChi: 1S/C20H21F3N4/c1-26-17-3-2-10-24-19(17)25-18(26)13-27-11-8-15(9-12-27)14-4-6-16(7-5-14)20(21,22)23/h2-7,10,15H,8-9,11-13H2,1H3
  • InChiKey: JJJUTEJMSCWLKG-UHFFFAOYSA-N  


Substructure search Similarity search

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 Dopamine D2 receptor Starlite/ChEMBL References
Homo sapiens glutamate receptor, metabotropic 2 Starlite/ChEMBL References
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 ko:K04606 glutamate receptor, metabotropic 3, putative Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum 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
Loa Loa (eye worm) 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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus granulosus metabotropic glutamate receptor 2 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
Brugia malayi Metabotropic glutamate receptor precursor. 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 mansoni metabotropic 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.8 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.0 %
Schistosoma mansoni metabotropic glutamate receptor Metabotropic glutamate receptor 2   872 aa 892 aa 26.9 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Onchocerca volvulus Cell death abnormality protein 8 homolog Metabotropic glutamate receptor 2   872 aa 883 aa 43.3 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D2 receptor   444 aa 440 aa 30.0 %
Loa Loa (eye worm) hypothetical protein Dopamine D2 receptor   444 aa 433 aa 21.2 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.5 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Onchocerca volvulus Golgi-associated plant pathogenesis-related protein 1 homolog Metabotropic glutamate receptor 2   872 aa 884 aa 35.3 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Loa Loa (eye worm) hypothetical protein Metabotropic glutamate receptor 2   872 aa 822 aa 21.2 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Onchocerca volvulus Metabotropic glutamate receptor 2   872 aa 774 aa 20.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0246 0.0898 0.0898
Loa Loa (eye worm) hypothetical protein 0.0874 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0761 0.8365 0.5
Loa Loa (eye worm) DOMON domain-containing protein 0.0772 0.8524 0.8524
Onchocerca volvulus 0.0246 0.0898 0.0898
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0328 0.2086 0.1557
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0246 0.0898 0.0898
Onchocerca volvulus 0.0246 0.0898 0.0898
Onchocerca volvulus 0.0772 0.8524 0.8524
Onchocerca volvulus 0.0874 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0761 0.8365 0.5
Onchocerca volvulus 0.0772 0.8524 0.8524
Loa Loa (eye worm) hypothetical protein 0.0267 0.1205 0.1205
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0349 0.2393 0.1961
Loa Loa (eye worm) hypothetical protein 0.0772 0.8524 0.8524
Echinococcus granulosus laminin 0.0267 0.1205 0.0412
Loa Loa (eye worm) hypothetical protein 0.0489 0.443 0.443
Loa Loa (eye worm) hypothetical protein 0.0246 0.0898 0.0898
Loa Loa (eye worm) TK/ROR protein kinase 0.0761 0.8365 0.8365
Brugia malayi Trypsin family protein 0.0246 0.0898 0.0898
Loa Loa (eye worm) hypothetical protein 0.0246 0.0898 0.0898
Loa Loa (eye worm) hypothetical protein 0.0246 0.0898 0.0898
Onchocerca volvulus 0.0246 0.0898 0.0898
Toxoplasma gondii kringle domain-containing protein 0.0761 0.8365 1
Onchocerca volvulus 0.0761 0.8365 0.8365
Brugia malayi CUB domain containing protein 0.0222 0.0561 0.0561
Echinococcus multilocularis tissue type plasminogen activator 0.0761 0.8365 1
Brugia malayi Trypsin family protein 0.0246 0.0898 0.0898
Leishmania major hypothetical protein, conserved 0.0761 0.8365 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0468 0.4123 0.4229
Schistosoma mansoni egf-like domain protein 0.0267 0.1205 0.0403
Brugia malayi SEA domain containing protein 0.0772 0.8524 0.8524
Onchocerca volvulus Arrow homolog 0.0407 0.3243 0.3243
Echinococcus multilocularis fibrillin 1 0.0267 0.1205 0.0412
Loa Loa (eye worm) hypothetical protein 0.0246 0.0898 0.0898
Loa Loa (eye worm) hypothetical protein 0.0349 0.2393 0.2393
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0761 0.8365 0.5
Onchocerca volvulus 0.0772 0.8524 0.8524
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0407 0.3243 0.3243
Brugia malayi Calcium binding EGF domain containing protein 0.0267 0.1205 0.1205
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0407 0.3243 0.3243
Onchocerca volvulus 0.0246 0.0898 0.0898
Loa Loa (eye worm) hypothetical protein 0.0267 0.1205 0.1205
Onchocerca volvulus 0.0246 0.0898 0.0898
Loa Loa (eye worm) trypsin family protein 0.0246 0.0898 0.0898
Schistosoma mansoni hypothetical protein 0.0761 0.8365 0.9792
Loa Loa (eye worm) hypothetical protein 0.0246 0.0898 0.0898
Brugia malayi Protein kinase domain containing protein 0.0761 0.8365 0.8365
Echinococcus granulosus Tolloid protein 1 0.0349 0.2393 0.2002
Schistosoma mansoni hypothetical protein 0.0772 0.8524 1
Brugia malayi Trypsin family protein 0.0246 0.0898 0.0898
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0349 0.2393 0.2393
Brugia malayi Trypsin family protein 0.0246 0.0898 0.0898
Onchocerca volvulus 0.0772 0.8524 0.8524
Loa Loa (eye worm) hypothetical protein 0.0761 0.8365 0.8365
Brugia malayi Trypsin-like protease protein 5 0.0246 0.0898 0.0898
Echinococcus multilocularis Tolloid protein 1 0.0349 0.2393 0.2002
Echinococcus granulosus tissue type plasminogen activator 0.0761 0.8365 1
Brugia malayi hypothetical protein 0.0246 0.0898 0.0898
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0267 0.1205 0.1205
Loa Loa (eye worm) hypothetical protein 0.0246 0.0898 0.0898
Loa Loa (eye worm) hypothetical protein 0.0246 0.0898 0.0898
Loa Loa (eye worm) hypothetical protein 0.0222 0.0561 0.0561
Brugia malayi Fibulin-1 precursor 0.0267 0.1205 0.1205
Brugia malayi Kringle domain containing protein 0.0761 0.8365 0.8365
Mycobacterium ulcerans hypothetical protein 0.0246 0.0898 0.5
Echinococcus multilocularis laminin 0.0267 0.1205 0.0412
Loa Loa (eye worm) hypothetical protein 0.0407 0.3243 0.3243

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 43 nM Positive allosteric modulation of human mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay ChEMBL. 21366332
EC50 (binding) = 48 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) = 404 nM 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

1 literature reference was collected for this gene.

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