Detailed information for compound 418724

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.398 | Formula: C17H15N5O2S
  • H donors: 0 H acceptors: 3 LogP: 2.42 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cn1)n1cnc2c(c1=O)sc1c2c(ccn1)N(C)C
  • InChi: 1S/C17H15N5O2S/c1-21(2)11-6-7-18-16-13(11)14-15(25-16)17(23)22(9-20-14)10-4-5-12(24-3)19-8-10/h4-9H,1-3H3
  • InChiKey: LALUZJQFRGXURK-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
Rattus norvegicus Metabotropic glutamate receptor 1 Starlite/ChEMBL References
Homo sapiens glutamate receptor, metabotropic 1 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) 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 granulosus 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
Echinococcus multilocularis metabotropic glutamate receptor 5 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
Echinococcus granulosus metabotropic glutamate receptor 5 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
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 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
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

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
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0073 0.0124 0.0124
Echinococcus multilocularis kinesin family 1 0.2813 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0073 0.0124 0.1052
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0073 0.0124 0.0124
Schistosoma mansoni thyroid hormone receptor 0.0073 0.0124 0.0143
Loa Loa (eye worm) hypothetical protein 0.0073 0.0124 0.1052
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0073 0.0124 0.0124
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0073 0.0124 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0073 0.0124 0.1052
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0073 0.0124 0.0124
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0073 0.0124 0.0143
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0073 0.0124 0.0124
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0073 0.0124 0.1052
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0082 0.0157 0.0157
Echinococcus multilocularis thyroid hormone receptor alpha 0.0073 0.0124 0.0124
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0073 0.0124 0.1052
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0073 0.0124 0.0124
Loa Loa (eye worm) steroid hormone receptor 0.0073 0.0124 0.1052
Loa Loa (eye worm) hypothetical protein 0.012 0.0295 0.2505
Brugia malayi nuclear hormone receptor 0.0073 0.0124 0.1052
Echinococcus multilocularis metabotropic glutamate receptor 5 0.012 0.0295 0.0295
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0073 0.0124 0.0124
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0073 0.0124 0.1052
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0073 0.0124 0.1052
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0073 0.0124 0.1052
Schistosoma mansoni steroid hormone receptor ad4bp 0.0073 0.0124 0.0143
Loa Loa (eye worm) kinesin-like protein KLP2 0.0365 0.1178 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.012 0.0295 0.0295
Brugia malayi metabotropic glutamate receptor type 2 0.0048 0.0033 0.028
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0073 0.0124 0.0143
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0073 0.0124 0.0143
Onchocerca volvulus 0.0073 0.0124 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0073 0.0124 0.1052
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0073 0.0124 0.1052
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0073 0.0124 0.0124
Loa Loa (eye worm) hypothetical protein 0.0073 0.0124 0.1052
Loa Loa (eye worm) hypothetical protein 0.0073 0.0124 0.1052
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0111 0.0262 0.0302
Loa Loa (eye worm) hypothetical protein 0.0073 0.0124 0.1052
Schistosoma mansoni nuclear hormone receptor 0.0073 0.0124 0.0143
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0073 0.0124 0.1052
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0073 0.0124 0.0124
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0073 0.0124 0.0143
Loa Loa (eye worm) hypothetical protein 0.0073 0.0124 0.1052
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0073 0.0124 0.0143
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0073 0.0124 0.1052
Brugia malayi steroid hormone receptor 0.0073 0.0124 0.1052
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0073 0.0124 0.1052
Echinococcus granulosus FTZ F1 alpha 0.0073 0.0124 0.0124
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0073 0.0124 0.1052
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0073 0.0124 0.0143
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0073 0.0124 0.1052
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0073 0.0124 0.0124
Plasmodium vivax kinesin-5 0.0365 0.1178 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0073 0.0124 0.0143
Echinococcus multilocularis FTZ F1 alpha 0.0073 0.0124 0.0124
Brugia malayi ecdysteroid receptor 0.0073 0.0124 0.1052
Loa Loa (eye worm) hypothetical protein 0.0073 0.0124 0.1052
Brugia malayi Kinesin motor domain containing protein 0.0365 0.1178 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0073 0.0124 0.1052
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0073 0.0124 0.0124
Loa Loa (eye worm) glutamate receptor 0.0098 0.0214 0.1814
Schistosoma mansoni kinesin eg-5 0.0365 0.1178 0.1357
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0073 0.0124 0.1052
Onchocerca volvulus Bile acid receptor homolog 0.0073 0.0124 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0098 0.0214 0.1814
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0073 0.0124 0.1052
Toxoplasma gondii kinesin motor domain-containing protein 0.0365 0.1178 0.5
Schistosoma mansoni hypothetical protein 0.2447 0.8683 1
Giardia lamblia Kinesin-5 0.0365 0.1178 0.5
Brugia malayi nuclear receptor NHR-88 0.0073 0.0124 0.1052
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0073 0.0124 0.1052
Schistosoma mansoni thyroid hormone receptor 0.0073 0.0124 0.0143
Loa Loa (eye worm) hypothetical protein 0.0073 0.0124 0.1052
Loa Loa (eye worm) hypothetical protein 0.0073 0.0124 0.1052
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0073 0.0124 0.1052
Echinococcus granulosus ecdysone induced protein 78C 0.0073 0.0124 0.0124
Plasmodium falciparum kinesin-5 0.0365 0.1178 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0073 0.0124 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0073 0.0124 0.1052
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0089 0.0181 0.1533
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0073 0.0124 0.1052
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0073 0.0124 0.0124
Entamoeba histolytica kinesin, putative 0.0365 0.1178 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0048 0.0033 0.0038
Schistosoma mansoni coup transcription factor 0.0073 0.0124 0.0143
Schistosoma mansoni metabotropic glutamate receptor 0.0082 0.0157 0.018
Echinococcus multilocularis ecdysone induced protein 78C 0.0073 0.0124 0.0124
Echinococcus granulosus metabotropic glutamate receptor 2 0.0082 0.0157 0.0157
Brugia malayi Steroid receptor seven-up type 2 0.0073 0.0124 0.1052
Schistosoma mansoni retinoic acid receptor RXR 0.0073 0.0124 0.0143
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0073 0.0124 0.1052
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0073 0.0124 0.0124

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.409 Inhibition of rat mGluR1 ChEMBL. 17822809
IC50 (functional) = 39 nM Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization ChEMBL. 16279797
IC50 (functional) = 39 nM Antagonist activity at human mGluR1 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization ChEMBL. 16279797
IC50 (binding) = 39 nM Inhibition of rat mGluR1 ChEMBL. 17822809
IC50 (functional) > 100000 nM Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization ChEMBL. 16279797
IC50 (functional) > 100000 nM Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization ChEMBL. 16279797
Ki (binding) = 261 nM Displacement of [3H]R214127 from mGluR1 in rat cerebellum membranes ChEMBL. 16279797
Ki (binding) = 261 nM Displacement of [3H]R214127 from mGluR1 in rat cerebellum membranes ChEMBL. 16279797
Ki (binding) > 100000 nM Displacement of [3H]MPEP from rat cortex mGluR5 ChEMBL. 16279797
Ki (binding) > 100000 nM Displacement of [3H]MPEP from rat cortex mGluR5 ChEMBL. 16279797

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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