Detailed information for compound 1528166

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.426 | Formula: C21H22N4
  • H donors: 0 H acceptors: 2 LogP: 3.27 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)C1CCN(CC1)Cc1nc2c(n1C)cccc2
  • InChi: 1S/C21H22N4/c1-24-20-8-3-2-7-19(20)23-21(24)15-25-11-9-17(10-12-25)18-6-4-5-16(13-18)14-22/h2-8,13,17H,9-12,15H2,1H3
  • InChiKey: JEBDEWUTVKJJRZ-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 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) hypothetical protein 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) 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
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
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
Brugia malayi Metabotropic glutamate receptor precursor. 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
Echinococcus multilocularis metabotropic glutamate receptor 5 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
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 %
Schistosoma mansoni metabotropic glutamate receptor Metabotropic glutamate receptor 2   872 aa 892 aa 26.9 %
Onchocerca volvulus Metabotropic glutamate receptor 2   872 aa 774 aa 20.4 %
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
Loa Loa (eye worm) hypothetical protein 0.0172 0.047 0.047
Brugia malayi Trypsin family protein 0.0172 0.047 0.047
Schistosoma mansoni hypothetical protein 0.0523 0.8441 0.908
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0559 0.9248 0.5
Loa Loa (eye worm) hypothetical protein 0.0592 1 1
Toxoplasma gondii kringle domain-containing protein 0.0559 0.9248 1
Onchocerca volvulus 0.0523 0.8441 0.8364
Echinococcus granulosus laminin 0.018 0.0641 0.0195
Loa Loa (eye worm) TK/ROR protein kinase 0.0559 0.9248 0.9248
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0172 0.047 0.047
Onchocerca volvulus 0.0592 1 1
Echinococcus multilocularis Tolloid protein 1 0.0236 0.1923 0.1655
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0229 0.1752 0.146
Leishmania major hypothetical protein, conserved 0.0559 0.9248 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.0559 0.9248 1
Mycobacterium ulcerans hypothetical protein 0.0172 0.047 0.5
Brugia malayi Trypsin family protein 0.0172 0.047 0.047
Loa Loa (eye worm) hypothetical protein 0.0172 0.047 0.047
Trypanosoma cruzi hypothetical protein, conserved 0.0559 0.9248 0.5
Onchocerca volvulus 0.0559 0.9248 0.9211
Loa Loa (eye worm) hypothetical protein 0.0523 0.8441 0.8441
Schistosoma mansoni hypothetical protein 0.0559 0.9248 1
Loa Loa (eye worm) hypothetical protein 0.0172 0.047 0.047
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0236 0.1923 0.1655
Echinococcus granulosus Tolloid protein 1 0.0236 0.1923 0.1655
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0275 0.2806 0.2806
Schistosoma mansoni egf-like domain protein 0.018 0.0641 0.0195
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.018 0.0641 0.0641
Loa Loa (eye worm) hypothetical protein 0.0275 0.2806 0.2806
Plasmodium falciparum cysteine repeat modular protein 1 0.0559 0.9248 0.5
Loa Loa (eye worm) hypothetical protein 0.0331 0.4087 0.4087
Loa Loa (eye worm) hypothetical protein 0.018 0.0641 0.0641
Brugia malayi Trypsin family protein 0.0172 0.047 0.047
Brugia malayi Kringle domain containing protein 0.0559 0.9248 0.9248
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0236 0.1923 0.1923
Brugia malayi Trypsin family protein 0.0172 0.047 0.047
Loa Loa (eye worm) hypothetical protein 0.018 0.0641 0.0641
Loa Loa (eye worm) hypothetical protein 0.0172 0.047 0.047
Loa Loa (eye worm) DOMON domain-containing protein 0.0523 0.8441 0.8441
Brugia malayi Protein kinase domain containing protein 0.0559 0.9248 0.9248
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0324 0.3916 0.3926
Loa Loa (eye worm) hypothetical protein 0.0172 0.047 0.047
Loa Loa (eye worm) trypsin family protein 0.0172 0.047 0.047
Loa Loa (eye worm) hypothetical protein 0.0236 0.1923 0.1923
Brugia malayi hypothetical protein 0.0172 0.047 0.047
Brugia malayi Trypsin-like protease protein 5 0.0172 0.047 0.047
Loa Loa (eye worm) hypothetical protein 0.0172 0.047 0.047
Onchocerca volvulus 0.0523 0.8441 0.8364
Onchocerca volvulus 0.0523 0.8441 0.8364
Loa Loa (eye worm) hypothetical protein 0.0172 0.047 0.047
Brugia malayi SEA domain containing protein 0.0523 0.8441 0.8441
Loa Loa (eye worm) hypothetical protein 0.0559 0.9248 0.9248
Brugia malayi Calcium binding EGF domain containing protein 0.018 0.0641 0.0641
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0275 0.2806 0.2806
Echinococcus multilocularis laminin 0.018 0.0641 0.0195
Onchocerca volvulus 0.0523 0.8441 0.8364
Onchocerca volvulus Arrow homolog 0.0275 0.2806 0.2451
Brugia malayi Fibulin-1 precursor 0.018 0.0641 0.0641
Echinococcus granulosus tissue type plasminogen activator 0.0559 0.9248 1
Echinococcus multilocularis fibrillin 1 0.018 0.0641 0.0195

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1620 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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