Detailed information for compound 1558797

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.342 | Formula: C17H18FN3O2
  • H donors: 0 H acceptors: 3 LogP: 2.57 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)c1noc(n1)[C@H]1CCCCN1C(=O)C1CC1
  • InChi: 1S/C17H18FN3O2/c18-13-5-3-4-12(10-13)15-19-16(23-20-15)14-6-1-2-9-21(14)17(22)11-7-8-11/h3-5,10-11,14H,1-2,6-9H2/t14-/m1/s1
  • InChiKey: ZGKJHOFNMZJGCV-CQSZACIVSA-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
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
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
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 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 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
Echinococcus multilocularis metabotropic glutamate receptor 2 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 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
Loa Loa (eye worm) glutamate receptor 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.2217 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.7365 0.9315
Brugia malayi Cation transporter family protein 0.0019 0.0316 0.0399
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.2217 0.5
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0019 0.0316 0.0399
Schistosoma mansoni hypothetical protein 0.0037 0.4598 0.4973
Loa Loa (eye worm) glutamate receptor 0.0049 0.7365 0.7279
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0019 0.0316 0.0399
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0019 0.0316 0.0399
Onchocerca volvulus 0.0019 0.0316 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0019 0.0316 0.0399
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.7906 0.7838
Onchocerca volvulus Putative nachr subunit 0.0019 0.0316 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0019 0.0316 0.0399
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.2217 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0019 0.0316 0.0399
Onchocerca volvulus 0.0019 0.0316 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.7906 1
Onchocerca volvulus 0.0019 0.0316 0.5
Echinococcus granulosus metabotropic glutamate receptor 2 0.0041 0.5514 0.5367
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.2217 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.7906 0.7838
Leishmania major hypothetical protein, conserved 0.0027 0.2217 0.5
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0019 0.0316 0.0399
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0019 0.0316 0.0399
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0019 0.0316 0.0399
Onchocerca volvulus 0.0019 0.0316 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.2217 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.4598 0.4973
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.2217 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0019 0.0316 0.0399
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0041 0.5514 0.5367
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.7906 0.7838
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.7906 0.8814
Entamoeba histolytica hypothetical protein 0.0037 0.4598 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.4598 0.4422
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0019 0.0316 0.0399
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0019 0.0316 0.0399
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Brugia malayi hypothetical protein 0.0037 0.4598 0.5816
Loa Loa (eye worm) hypothetical protein 0.0027 0.2217 0.1964
Entamoeba histolytica hypothetical protein 0.0037 0.4598 0.5
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0019 0.0316 0.0399
Onchocerca volvulus 0.0019 0.0316 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.7906 0.8814
Loa Loa (eye worm) glutamate receptor 0.0019 0.0447 0.0135
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.7906 0.7838
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.2217 0.5
Brugia malayi hypothetical protein 0.0027 0.2217 0.2805
Entamoeba histolytica hypothetical protein 0.0037 0.4598 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.5514 0.6036
Brugia malayi Cation transporter family protein 0.0019 0.0316 0.0399
Entamoeba histolytica hypothetical protein 0.0037 0.4598 0.5
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0019 0.0316 0.0399
Schistosoma mansoni metabotropic glutamate receptor 0.0024 0.1519 0.1397
Onchocerca volvulus 0.0019 0.0316 0.5
Brugia malayi Cation transporter family protein 0.0019 0.0316 0.0399
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.4598 0.4422
Brugia malayi metabotropic glutamate receptor type 2 0.0024 0.1519 0.1922
Brugia malayi excitatory GABA receptor EXP-1A 0.0019 0.0316 0.0399
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.7906 0.7838
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0044 0.6292 0.7959
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0019 0.0316 0.0399
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.8928 1
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0019 0.0316 0.0399
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.7906 0.8814
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 70 % Ago-Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as maximum glutamate-induced response preincubated for 140 secs before glutamate challenge by calcium fluorescence assay ChEMBL. 21183344
EC50 (binding) = 0.08 uM Ago-Positive allosteric modulator activity at mGluR5 receptor expressed in HEK293A cells assessed as effect on glutamate-induced calcium flux preincubated for 140 secs before glutamate challenge by calcium fluorescence assay ChEMBL. 21183344

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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