Detailed information for compound 320295

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 277.344 | Formula: C16H11N3S
  • H donors: 0 H acceptors: 3 LogP: 2.97 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1scc(n1)C#Cc1ccc(nc1)c1ccccn1
  • InChi: 1S/C16H11N3S/c1-12-19-14(11-20-12)7-5-13-6-8-16(18-10-13)15-4-2-3-9-17-15/h2-4,6,8-11H,1H3
  • InChiKey: AUQNTNHCDSPWDV-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 5 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
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
Schistosoma japonicum Metabotropic glutamate receptor precursor, 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 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 precursor. 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
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 multilocularis 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
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
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0383 0.5114 0.5023
Loa Loa (eye worm) hypothetical protein 0.0726 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0726 1 1
Loa Loa (eye worm) hypothetical protein 0.0342 0.4528 0.4528
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0342 0.4528 0.4427
Brugia malayi orphan nuclear receptor NR2E1 0.0342 0.4528 0.4528
Brugia malayi steroid hormone receptor 0.0726 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0111 0.0111
Schistosoma mansoni RAR-like nuclear receptor 0.0726 1 1
Loa Loa (eye worm) hypothetical protein 0.0342 0.4528 0.4528
Brugia malayi hypothetical protein 0.0383 0.5114 0.5114
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0726 1 1
Loa Loa (eye worm) glutamate receptor 0.0038 0.0191 0.0191
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0082 0.0811 0.0641
Brugia malayi nuclear hormone receptor 0.0342 0.4528 0.4528
Brugia malayi nuclear receptor RXR 0.0342 0.4528 0.4528
Echinococcus granulosus FTZ F1 alpha 0.0726 1 1
Loa Loa (eye worm) hypothetical protein 0.0726 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0383 0.5114 0.5023
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0726 1 1
Loa Loa (eye worm) hypothetical protein 0.0342 0.4528 0.4528
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0726 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0342 0.4528 0.4427
Schistosoma mansoni zinc finger protein 0.0342 0.4528 0.4398
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0726 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0726 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0111 0.1229 0.1021
Schistosoma mansoni metabotropic glutamate receptor 0.0082 0.0811 0.0593
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0726 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0342 0.4528 0.4427
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0726 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0726 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0342 0.4528 0.4427
Onchocerca volvulus Bile acid receptor homolog 0.0726 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0726 1 1
Brugia malayi tailless protein 0.0342 0.4528 0.4528
Brugia malayi metabotropic glutamate receptor type 2 0.0048 0.0323 0.0323
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0726 1 1
Schistosoma mansoni thyroid hormone receptor 0.0726 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0726 1 1
Loa Loa (eye worm) hypothetical protein 0.0342 0.4528 0.4528
Loa Loa (eye worm) hypothetical protein 0.0383 0.5114 0.5114
Schistosoma mansoni coup transcription factor 0.0726 1 1
Loa Loa (eye worm) hypothetical protein 0.012 0.1361 0.1361
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0342 0.4528 0.4528
Loa Loa (eye worm) hypothetical protein 0.0726 1 1
Schistosoma mansoni metabotropic glutamate receptor 0.0048 0.0323 0.0093
Brugia malayi hypothetical protein 0.0342 0.4528 0.4528
Echinococcus granulosus metabotropic glutamate receptor 2 0.0082 0.0811 0.0641
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0726 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0726 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0726 1 1
Schistosoma mansoni nuclear receptor 0.0342 0.4528 0.4398
Loa Loa (eye worm) hypothetical protein 0.0342 0.4528 0.4528
Brugia malayi nuclear receptor RXR 0.0383 0.5114 0.5114
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0726 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0342 0.4528 0.4427
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0038 0.0182 0.0182
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0726 1 1
Loa Loa (eye worm) glutamate receptor 0.0098 0.1038 0.1038
Brugia malayi ecdysone receptor 0.0342 0.4528 0.4528
Loa Loa (eye worm) hypothetical protein 0.0726 1 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.012 0.1361 0.12
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0383 0.5114 0.4998
Loa Loa (eye worm) hypothetical protein 0.0383 0.5114 0.5114
Brugia malayi nuclear receptor NHR-67 0.0342 0.4528 0.4528
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0726 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0726 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0383 0.5114 0.5114
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0342 0.4528 0.4528
Brugia malayi Nuclear hormone receptor-like 1 0.0383 0.5114 0.5114
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0342 0.4528 0.4427
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0726 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0726 1 1
Loa Loa (eye worm) hypothetical protein 0.0342 0.4528 0.4528
Loa Loa (eye worm) DR-78 0.0342 0.4528 0.4528
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0726 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0726 1 1
Brugia malayi nuclear receptor NHR-88 0.0726 1 1
Brugia malayi conserved hypotetical protein 0.0342 0.4528 0.4528
Schistosoma mansoni nuclear hormone receptor 0.0342 0.4528 0.4398
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0038 0.0182 0.0182
Brugia malayi Metabotropic glutamate receptor precursor. 0.0098 0.1038 0.1038
Loa Loa (eye worm) hypothetical protein 0.0342 0.4528 0.4528
Echinococcus granulosus metabotropic glutamate receptor 5 0.012 0.1361 0.12
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0726 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0726 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0726 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0342 0.4528 0.4427
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0726 1 1
Loa Loa (eye worm) hypothetical protein 0.0726 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0342 0.4528 0.4528
Echinococcus granulosus thyroid hormone receptor alpha 0.0342 0.4528 0.4427
Brugia malayi Steroid receptor seven-up type 2 0.0726 1 1
Loa Loa (eye worm) hypothetical protein 0.0383 0.5114 0.5114
Loa Loa (eye worm) hypothetical protein 0.0342 0.4528 0.4528
Onchocerca volvulus Protein ultraspiracle homolog 0.0726 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0726 1 1
Loa Loa (eye worm) hypothetical protein 0.0726 1 1
Loa Loa (eye worm) hypothetical protein 0.0726 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0726 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0726 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0726 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0726 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0726 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0089 0.0907 0.0907
Brugia malayi hypothetical protein 0.0383 0.5114 0.5114
Echinococcus multilocularis nuclear receptor nhr 48 0.0342 0.4528 0.4427
Loa Loa (eye worm) hypothetical protein 0.0383 0.5114 0.5114
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0383 0.5114 0.4998
Loa Loa (eye worm) hypothetical protein 0.0342 0.4528 0.4528
Schistosoma mansoni thyroid hormone receptor 0.0726 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0726 1 1
Loa Loa (eye worm) hypothetical protein 0.0342 0.4528 0.4528
Onchocerca volvulus 0.0726 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0726 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0726 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0342 0.4528 0.4427
Loa Loa (eye worm) hypothetical protein 0.0383 0.5114 0.5114
Loa Loa (eye worm) hypothetical protein 0.0342 0.4528 0.4528
Brugia malayi photoreceptor-specific nuclear receptor 0.0726 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0726 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0342 0.4528 0.4427
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.0147 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0726 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0342 0.4528 0.4528
Loa Loa (eye worm) hypothetical protein 0.0342 0.4528 0.4528
Loa Loa (eye worm) nuclear hormone receptor 0.0342 0.4528 0.4528
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0342 0.4528 0.4398
Loa Loa (eye worm) steroid hormone receptor 0.0726 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.0147 0.5
Schistosoma mansoni nuclear receptor 0.0342 0.4528 0.4398
Schistosoma mansoni nuclear hormone receptor 0.0726 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0726 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0726 1 1
Schistosoma mansoni nuclear hormone receptor 0.0342 0.4528 0.4398
Brugia malayi Nuclear hormone receptor E75 0.0342 0.4528 0.4528
Brugia malayi nuclear hormone receptor 0.0726 1 1
Brugia malayi nuclear receptor NHR-88 0.0342 0.4528 0.4528
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0342 0.4528 0.4427
Loa Loa (eye worm) hypothetical protein 0.0726 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0726 1 1
Brugia malayi Nuclear hormone receptor E75 0.0342 0.4528 0.4528
Loa Loa (eye worm) nuclear receptor NHR-67 0.0342 0.4528 0.4528
Schistosoma mansoni nuclear receptor nhr-48 0.0342 0.4528 0.4398
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0726 1 1
Brugia malayi hypothetical protein 0.0342 0.4528 0.4528
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0726 1 1
Loa Loa (eye worm) hypothetical protein 0.0342 0.4528 0.4528
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0726 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0383 0.5114 0.5114
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0726 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0726 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0726 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0342 0.4528 0.4398

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4 nM In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist ChEMBL. 15225713
IC50 (functional) = 4 nM In vitro potency against human recombinant mGlu5 receptor was determined by [Ca2+] flux assay using glutamate as agonist ChEMBL. 15225713
Ki (binding) = 16 nM Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes ChEMBL. 15225713
Ki (binding) = 16 nM Displacement by compound of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes ChEMBL. 15225713
logD (ADMET) = 3.7 logD value of the compound was determined ChEMBL. 15225713

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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