Detailed information for compound 1776936

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.446 | Formula: C20H19F2N3OS
  • H donors: 0 H acceptors: 2 LogP: 3.58 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCc2c(C1)sc(n2)C#Cc1ccccc1)N1CCC(CC1)(F)F
  • InChi: 1S/C20H19F2N3OS/c21-20(22)9-12-24(13-10-20)19(26)25-11-8-16-17(14-25)27-18(23-16)7-6-15-4-2-1-3-5-15/h1-5H,8-14H2
  • InChiKey: CYQXUCKTLQMHBK-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
Echinococcus granulosus metabotropic glutamate receptor 5 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 mansoni metabotropic glutamate receptor 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) hypothetical protein 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 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
Echinococcus granulosus metabotropic glutamate receptor 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 multilocularis 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
Echinococcus multilocularis metabotropic glutamate receptor 2 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
Schistosoma mansoni notch 0.0433 0.1568 0.1568
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0289 0.099 0.099
Loa Loa (eye worm) hypothetical protein 0.2541 1 1
Schistosoma mansoni cell polarity protein 0.0433 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Onchocerca volvulus 0.2541 1 1
Schistosoma mansoni notch 0.0433 0.1568 0.1568
Schistosoma mansoni hypothetical protein 0.0433 0.1568 0.1568
Onchocerca volvulus Slit protein homolog 0.0433 0.1568 0.0719
Schistosoma mansoni slit 0.0433 0.1568 0.1568
Schistosoma mansoni hypothetical protein 0.0433 0.1568 0.1568
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0289 0.099 0.099
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0059 0.0059
Onchocerca volvulus 0.2541 1 1
Brugia malayi Cadherin domain containing protein 0.0433 0.1568 0.1557
Loa Loa (eye worm) hypothetical protein 0.2541 1 1
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Brugia malayi EGF-like domain containing protein 0.0433 0.1568 0.1557
Loa Loa (eye worm) hypothetical protein 0.0289 0.099 0.0962
Brugia malayi Delta serrate ligand family protein 0.0433 0.1568 0.1557
Loa Loa (eye worm) animal heme peroxidase 0.2541 1 1
Brugia malayi EGF-like domain containing protein 0.0433 0.1568 0.1557
Echinococcus multilocularis fat cadherin tumor suppressor 0.0433 0.1568 0.1568
Brugia malayi Peroxidasin 0.2541 1 1
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0433 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.2541 1 1
Onchocerca volvulus 0.0433 0.1568 0.0719
Schistosoma mansoni hypothetical protein 0.0433 0.1568 0.1568
Onchocerca volvulus 0.0433 0.1568 0.0719
Onchocerca volvulus Peroxidasin homolog 0.2541 1 1
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Brugia malayi Animal haem peroxidase family protein 0.2541 1 1
Echinococcus granulosus neurogenic locus notch protein 0.0433 0.1568 0.1568
Echinococcus multilocularis peroxidasin 0.2541 1 1
Brugia malayi Animal haem peroxidase family protein 0.2541 1 1
Onchocerca volvulus 0.0433 0.1568 0.0719
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Brugia malayi Animal haem peroxidase family protein 0.2541 1 1
Loa Loa (eye worm) hypothetical protein 0.2541 1 1
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Schistosoma mansoni peroxidasin 0.2541 1 1
Loa Loa (eye worm) Notch2 0.0433 0.1568 0.1541
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Echinococcus multilocularis neurogenic locus notch protein 0.0433 0.1568 0.1568
Echinococcus multilocularis slit 2 protein 0.0433 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.2541 1 1
Onchocerca volvulus Peroxidasin homolog 0.2541 1 1
Brugia malayi GCC2 and GCC3 family protein 0.0433 0.1568 0.1557
Schistosoma mansoni hypothetical protein 0.0433 0.1568 0.1568
Echinococcus multilocularis protein jagged 1 0.0433 0.1568 0.1568
Brugia malayi EGF-like domain containing protein 0.0433 0.1568 0.1557
Echinococcus multilocularis fibropellin Ia 0.0433 0.1568 0.1568
Onchocerca volvulus Dual oxidase homolog 0.2541 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0433 0.1568 0.1557
Echinococcus multilocularis neurogenic locus notch protein 0.0433 0.1568 0.1568
Echinococcus multilocularis neurogenic locus protein delta 0.0433 0.1568 0.1568
Echinococcus granulosus neurogenic locus notch protein 0.0433 0.1568 0.1568
Brugia malayi notch-like transmembrane receptor 0.0433 0.1568 0.1557
Brugia malayi Animal haem peroxidase family protein 0.2541 1 1
Schistosoma mansoni notch 0.0433 0.1568 0.1568
Echinococcus granulosus protein jagged 2 0.0433 0.1568 0.1568
Echinococcus granulosus notch 0.0433 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Loa Loa (eye worm) notch protein 0.0433 0.1568 0.1541
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0433 0.1568 0.1557
Loa Loa (eye worm) hypothetical protein 0.2541 1 1
Brugia malayi Trypsin family protein 0.0289 0.099 0.0978
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0032 0.0018
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Echinococcus granulosus neurogenic locus protein delta 0.0433 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Loa Loa (eye worm) animal heme peroxidase 0.2541 1 1
Giardia lamblia High cysteine protein 0.0433 0.1568 0.5
Schistosoma mansoni laminin gamma-3 chain 0.0433 0.1568 0.1568
Schistosoma mansoni hypothetical protein 0.0433 0.1568 0.1568
Onchocerca volvulus 0.0289 0.099 0.0083
Loa Loa (eye worm) hypothetical protein 0.2541 1 1
Brugia malayi EGF-like domain containing protein 0.0433 0.1568 0.1557
Echinococcus granulosus neural cadherin 0.0433 0.1568 0.1568
Brugia malayi EGF-like domain containing protein 0.0433 0.1568 0.1557
Loa Loa (eye worm) animal heme peroxidase 0.2541 1 1
Schistosoma mansoni notch 0.0433 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.006 0.0077 0.0045
Echinococcus multilocularis protein jagged 1 0.0433 0.1568 0.1568
Schistosoma mansoni hypothetical protein 0.0433 0.1568 0.1568
Schistosoma mansoni notch 0.0433 0.1568 0.1568
Echinococcus multilocularis notch 0.0433 0.1568 0.1568
Schistosoma mansoni septate junction protein 0.0433 0.1568 0.1568
Onchocerca volvulus Chorion peroxidase homolog 0.2541 1 1
Loa Loa (eye worm) hypothetical protein 0.2541 1 1
Schistosoma mansoni peroxidasin 0.2541 1 1
Onchocerca volvulus 0.2541 1 1
Brugia malayi Animal haem peroxidase family protein 0.2541 1 1
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0433 0.1568 0.0719
Loa Loa (eye worm) blistered cuticle protein 3 0.2541 1 1
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Brugia malayi Muscle positioning protein 4 0.0433 0.1568 0.1557
Echinococcus granulosus slit 2 protein 0.0433 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.2541 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.0077 0.0077
Brugia malayi EGF-like domain containing protein 0.0433 0.1568 0.1557
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.0077 0.0077
Schistosoma mansoni hypothetical protein 0.0433 0.1568 0.1568
Loa Loa (eye worm) animal heme peroxidase 0.2541 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0433 0.1568 0.1557
Schistosoma mansoni notch 0.0433 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.2541 1 1
Onchocerca volvulus Putative cubilin 0.0433 0.1568 0.0719
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Echinococcus granulosus neurogenic locus notch protein 4 0.0433 0.1568 0.1568
Brugia malayi Cadherin domain containing protein 0.0433 0.1568 0.1557
Onchocerca volvulus 0.0433 0.1568 0.0719
Echinococcus granulosus protein jagged 1 0.0433 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.2541 1 1
Echinococcus multilocularis protein jagged 2 0.0433 0.1568 0.1568
Onchocerca volvulus 0.0433 0.1568 0.0719
Loa Loa (eye worm) hypothetical protein 0.2541 1 1
Echinococcus multilocularis neural cadherin 0.0433 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.2541 1 1
Echinococcus granulosus protein jagged 2 0.0433 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Echinococcus multilocularis neurogenic locus notch protein 4 0.0433 0.1568 0.1568
Onchocerca volvulus Neurogenic locus notch homolog 0.0433 0.1568 0.0719
Echinococcus granulosus delta-like protein 1 0.0433 0.1568 0.1568
Brugia malayi Calcium binding EGF domain containing protein 0.0433 0.1568 0.1557
Brugia malayi Blistered cuticle protein 3 0.2541 1 1
Echinococcus granulosus fibropellin Ia 0.0433 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Toxoplasma gondii EGF family domain-containing protein 0.0433 0.1568 0.5
Echinococcus granulosus peroxidasin 0.2541 1 1
Echinococcus granulosus protein jagged 1 0.0433 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.2541 1 1
Onchocerca volvulus Peroxidase homolog 0.2541 1 1
Brugia malayi EGF-like domain containing protein 0.0433 0.1568 0.1557
Loa Loa (eye worm) hypothetical protein 0.0433 0.1568 0.1541
Loa Loa (eye worm) hypothetical protein 0.0289 0.099 0.0962
Echinococcus multilocularis neurogenic locus protein delta 0.0433 0.1568 0.1568
Onchocerca volvulus Peroxidase homolog 0.2541 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 72 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) = 100 % 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) = 3 % 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.

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