Detailed information for compound 1776946

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.428 | Formula: C22H15F3N2OS
  • H donors: 0 H acceptors: 2 LogP: 4.95 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccc(c1)C(F)(F)F)N1CCc2c(C1)sc(n2)C#Cc1ccccc1
  • InChi: 1S/C22H15F3N2OS/c23-22(24,25)17-8-4-7-16(13-17)21(28)27-12-11-18-19(14-27)29-20(26-18)10-9-15-5-2-1-3-6-15/h1-8,13H,11-12,14H2
  • InChiKey: OUZVGUUGYNPMTH-UHFFFAOYSA-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
Homo sapiens glutamate receptor, metabotropic 5 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
Echinococcus multilocularis 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
Schistosoma mansoni metabotropic glutamate receptor 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 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
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 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 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
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

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
Entamoeba histolytica prolyl oligopeptidase family protein 0.0279 0.0684 0.5
Loa Loa (eye worm) hypothetical protein 0.0905 0.2482 0.2465
Loa Loa (eye worm) hypothetical protein 0.006 0.0055 0.0033
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1184 0.3284 1
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0279 0.0684 0.0684
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0279 0.0684 0.5
Echinococcus granulosus acylamino acid releasing enzyme 0.0279 0.0684 0.0684
Plasmodium falciparum peptidase, putative 0.0279 0.0684 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0279 0.0684 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.3523 1 1
Loa Loa (eye worm) hypothetical protein 0.0279 0.0684 0.0663
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0279 0.0684 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1184 0.3284 1
Trichomonas vaginalis conserved hypothetical protein 0.0279 0.0684 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1184 0.3284 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.3523 1 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.3523 1 1
Echinococcus granulosus prolyl endopeptidase 0.0279 0.0684 0.0684
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0279 0.0684 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0279 0.0684 0.5
Brugia malayi prolyl oligopeptidase family protein 0.1184 0.3284 0.3278
Plasmodium vivax hypothetical protein, conserved 0.0279 0.0684 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0279 0.0684 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.1184 0.3284 0.3284
Brugia malayi prolyl oligopeptidase family protein 0.0279 0.0684 0.0675
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.3523 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0279 0.0684 0.0684
Loa Loa (eye worm) hypothetical protein 0.0279 0.0684 0.0663
Brugia malayi hypothetical protein 0.0905 0.2482 0.2475
Loa Loa (eye worm) hypothetical protein 0.0279 0.0684 0.0663
Entamoeba histolytica hypothetical protein, conserved 0.0279 0.0684 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0042 0.0042
Giardia lamblia Alanyl dipeptidyl peptidase 0.0279 0.0684 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0279 0.0684 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.0055 0.0055
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1184 0.3284 0.3284
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0279 0.0684 0.5
Echinococcus multilocularis prolyl endopeptidase 0.0279 0.0684 0.0684
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1184 0.3284 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.3523 1 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1184 0.3284 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0023 0.0013
Echinococcus multilocularis acylamino acid releasing enzyme 0.0279 0.0684 0.0684
Brugia malayi prolyl oligopeptidase family protein 0.0279 0.0684 0.0675
Giardia lamblia Alanyl dipeptidyl peptidase 0.0279 0.0684 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.0055 0.0055
Entamoeba histolytica prolyl oligopeptidase family protein 0.0279 0.0684 0.5
Mycobacterium tuberculosis Probable peptidase 0.0279 0.0684 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0279 0.0684 0.0675
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1184 0.3284 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0279 0.0684 0.0684
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1184 0.3284 0.3284
Loa Loa (eye worm) prolyl oligopeptidase 0.0279 0.0684 0.0663
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0279 0.0684 0.0684

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 11 nM Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay ChEMBL. 23770058
Emax (binding) = 170 % Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay relative to control ChEMBL. 23770058
IC50 (binding) > 10000 nM Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay ChEMBL. 23770058
Inhibition (binding) = 12 % Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay relative to control ChEMBL. 23770058

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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