Detailed information for compound 1065902

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 291.228 | Formula: C14H8F3N3O
  • H donors: 1 H acceptors: 3 LogP: 2.62 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccccn1
  • InChi: 1S/C14H8F3N3O/c15-14(16,17)11-7-10(5-4-9(11)8-18)20-13(21)12-3-1-2-6-19-12/h1-7H,(H,20,21)
  • InChiKey: YNSZFIUHHIUANF-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 4 Starlite/ChEMBL References
Homo sapiens glutamate receptor, metabotropic 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma japonicum ko:K04606 glutamate receptor, metabotropic 3, 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
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
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 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 subtype 5a (mGluR5a), 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
Onchocerca volvulus Metabotropic glutamate receptor 4   912 aa 841 aa 21.0 %
Loa Loa (eye worm) hypothetical protein Metabotropic glutamate receptor 4   912 aa 881 aa 20.9 %
Schistosoma mansoni metabotropic glutamate receptor Metabotropic glutamate receptor 4   912 aa 903 aa 25.6 %
Onchocerca volvulus Cell death abnormality protein 8 homolog Metabotropic glutamate receptor 4   912 aa 874 aa 39.1 %
Onchocerca volvulus Golgi-associated plant pathogenesis-related protein 1 homolog Metabotropic glutamate receptor 4   912 aa 826 aa 34.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis lysine specific demethylase 5A 0.0041 0.1231 0.0617
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1691 0.123
Leishmania major phosphopantetheinyl transferase-like protein 0.0026 0 0.5
Giardia lamblia PHD finger protein 15 0.0034 0.0655 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1691 0.1109
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0112 0.6889 0.6671
Toxoplasma gondii PHD-finger domain-containing protein 0.0034 0.0655 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0092 0.533 0.5003
Echinococcus granulosus jumonji domain containing protein 0.0047 0.1728 0.1148
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0026 0 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0102 0.6138 0.6511
Mycobacterium leprae conserved hypothetical protein 0.0026 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1691 0.1109
Loa Loa (eye worm) hypothetical protein 0.0092 0.533 0.512
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0092 0.533 0.671
Trypanosoma brucei hypothetical protein, conserved 0.0026 0 0.5
Brugia malayi metabotropic glutamate receptor type 2 0.006 0.2699 0.3107
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.1231 0.0685
Entamoeba histolytica hypothetical protein 0.0026 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1691 0.123
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0112 0.6889 0.6671
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0026 0 0.5
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0026 0 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0122 0.7731 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0041 0.1231 0.0836
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0092 0.533 0.5551
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.1231 0.0685
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1691 0.1109
Brugia malayi jmjC domain containing protein 0.0112 0.6889 0.8847
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1691 0.123
Schistosoma mansoni metabotropic glutamate receptor 0.006 0.2699 0.2428
Plasmodium vivax hypothetical protein, conserved 0.0034 0.0655 1
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0026 0 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.007 0.3573 0.3283
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0026 0 0.5
Plasmodium falciparum phd finger protein, putative 0.0034 0.0655 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0092 0.533 0.5003
Loa Loa (eye worm) glutamate receptor 0.0048 0.1776 0.1406
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1691 0.1726
Brugia malayi Bromodomain containing protein 0.0034 0.0655 0.0307
Brugia malayi PHD-finger family protein 0.0034 0.0655 0.0307
Echinococcus granulosus lysine specific demethylase 5A 0.0041 0.1231 0.0617
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0111 0.6808 0.8736
Loa Loa (eye worm) PHD-finger family protein 0.0034 0.0655 0.0234
Onchocerca volvulus 0.0092 0.533 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0034 0.0655 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1691 0.1109
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0026 0 0.5
Brugia malayi jmjC domain containing protein 0.0041 0.1231 0.1096
Loa Loa (eye worm) glutamate receptor 0.0122 0.7731 0.7629
Loa Loa (eye worm) hypothetical protein 0.0034 0.0655 0.0234
Echinococcus multilocularis metabotropic glutamate receptor 5 0.015 1 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0102 0.6138 0.5868
Echinococcus granulosus metabotropic glutamate receptor 2 0.0102 0.6138 0.5868
Schistosoma mansoni jumonji domain containing protein 0.0089 0.5045 0.5212
Echinococcus multilocularis jumonji domain containing protein 0.0047 0.1728 0.1148
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1691 0.1317
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0139 0.9077 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.2612 0.228

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 1.77 uM PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807] ChEMBL. No reference
EC50 (binding) > 10 uM Activity at rat mGluR4 receptor expressed in HEK293 cells assessed as effect on thallium flux ChEMBL. 19469556
EC50 (binding) > 10 uM Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization ChEMBL. 19469556
FC (binding) Activity at rat mGluR4 expressed in HEK293 cells coexpressing Gqi5 protein assessed as fold shifting of glutamate-induced response to left at 30 uM ChEMBL. 19469556
FC (binding) Activity at human mGluR4 expressed in CHO cells coexpressing Gqi5 protein assessed as fold shifting of glutamate-induced response to left at 30 uM ChEMBL. 19469556

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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