Detailed information for compound 1518531

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.384 | Formula: C18H12FN5O2S
  • H donors: 1 H acceptors: 3 LogP: 2.92 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#CCNc1ncnc2c1c1ncn(c(=O)c1s2)c1ccc(c(c1)F)OC
  • InChi: 1S/C18H12FN5O2S/c1-3-6-20-16-13-14-15(27-17(13)22-8-21-16)18(25)24(9-23-14)10-4-5-12(26-2)11(19)7-10/h1,4-5,7-9H,6H2,2H3,(H,20,21,22)
  • InChiKey: YYVVEJSNAMCCET-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 1 Starlite/ChEMBL References
Rattus norvegicus Metabotropic glutamate receptor 1 Starlite/ChEMBL References
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 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
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
Schistosoma japonicum 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
Echinococcus multilocularis metabotropic glutamate receptor 2 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
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
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
Echinococcus multilocularis metabotropic glutamate receptor 5 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
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0044 0 0.5
Plasmodium falciparum DNA topoisomerase 2 0.0132 0.6473 1
Loa Loa (eye worm) glutamate receptor 0.0147 0.7527 0.7241
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0132 0.6473 0.1623
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0096 0.3821 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.109 0.0061
Trypanosoma cruzi DNA topoisomerase II, putative 0.0119 0.5502 1
Schistosoma mansoni metabotropic glutamate receptor 0.0123 0.579 0.5392
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0119 0.5502 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0132 0.6473 0.8079
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0044 0 0.5
Entamoeba histolytica DNA topoisomerase II, putative 0.0132 0.6473 0.5
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0132 0.6473 0.8079
Loa Loa (eye worm) hypothetical protein 0.0058 0.109 0.0061
Brugia malayi Metabotropic glutamate receptor precursor. 0.0147 0.7527 1
Giardia lamblia DNA topoisomerase II 0.0126 0.6047 0.5
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0132 0.6473 0.1623
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0181 1 1
Loa Loa (eye worm) TOPoisomerase family member 0.0132 0.6473 0.6066
Leishmania major DNA topoisomerase ii 0.0119 0.5502 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0167 0.8994 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0096 0.3821 0.5
Trypanosoma cruzi DNA topoisomerase II, putative 0.0119 0.5502 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0044 0 0.5
Mycobacterium ulcerans DNA gyrase subunit B 0.0044 0 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0096 0.3821 0.5
Schistosoma mansoni DNA topoisomerase II 0.0132 0.6473 0.6375
Loa Loa (eye worm) hypothetical protein 0.0089 0.3299 0.2525
Plasmodium vivax DNA topoisomerase II, putative 0.0132 0.6473 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0132 0.6473 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0072 0.2061 1
Brugia malayi Probable DNA topoisomerase II 0.0132 0.6473 0.8079
Toxoplasma gondii DNA topoisomerase 2, putative 0.0132 0.6473 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0119 0.5502 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.3299 0.2525
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0133 0.6521 0.8166
Loa Loa (eye worm) hypothetical protein 0.0181 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 212 nM Antagonist activity at human mGluR1 ChEMBL. 19433355
IC50 (functional) > 3 uM Antagonist activity at human mGluR5 ChEMBL. 19433355
Ki (functional) = 77 nM Antagonist activity at rat mGluR1 ChEMBL. 19433355

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.