Detailed information for compound 1505378

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.84 | Formula: C18H14ClN3O3S
  • H donors: 2 H acceptors: 3 LogP: 3.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1NC(=O)c1ccccc1Cl)NC(=O)c1cscn1
  • InChi: 1S/C18H14ClN3O3S/c1-25-16-8-11(21-18(24)15-9-26-10-20-15)6-7-14(16)22-17(23)12-4-2-3-5-13(12)19/h2-10H,1H3,(H,21,24)(H,22,23)
  • InChiKey: XMPKEIYDTXWNTM-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 4 Starlite/ChEMBL References
Rattus norvegicus Metabotropic glutamate receptor 4 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 ko:K04606 glutamate receptor, metabotropic 3, 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
Echinococcus granulosus metabotropic glutamate receptor 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 japonicum Metabotropic glutamate receptor precursor, putative 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 multilocularis metabotropic glutamate receptor 2 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
Loa Loa (eye worm) glutamate receptor 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

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 %
Onchocerca volvulus Golgi-associated plant pathogenesis-related protein 1 homolog Metabotropic glutamate receptor 4   912 aa 826 aa 34.7 %
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0121 0.6821 1
Schistosoma mansoni coup transcription factor 0.0121 0.6821 0.7777
Schistosoma mansoni metabotropic glutamate receptor 0.0102 0.4858 0.5539
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0121 0.6821 0.6821
Brugia malayi Steroid receptor seven-up type 2 0.0121 0.6821 0.9773
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0121 0.6821 0.9773
Brugia malayi ecdysteroid receptor 0.0121 0.6821 0.9773
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0121 0.6821 0.9773
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0121 0.6821 0.9773
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0121 0.6821 0.6821
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0121 0.6821 0.6821
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0121 0.6821 0.9773
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0064 0.073 0.073
Echinococcus multilocularis FTZ F1 alpha 0.0121 0.6821 0.6821
Brugia malayi hypothetical protein 0.0064 0.073 0.1046
Schistosoma mansoni thyroid hormone receptor 0.0121 0.6821 0.7777
Loa Loa (eye worm) hypothetical protein 0.0064 0.073 0.073
Loa Loa (eye worm) hypothetical protein 0.0121 0.6821 0.6821
Loa Loa (eye worm) hypothetical protein 0.0121 0.6821 0.6821
Brugia malayi Nuclear hormone receptor-like 1 0.0121 0.6821 0.9773
Loa Loa (eye worm) hypothetical protein 0.0064 0.073 0.073
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0121 0.6821 0.9773
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0121 0.6821 0.6821
Brugia malayi nuclear hormone receptor 0.0121 0.6821 0.9773
Schistosoma mansoni RAR-like nuclear receptor 0.0121 0.6821 0.7777
Brugia malayi steroid hormone receptor 0.0121 0.6821 0.9773
Loa Loa (eye worm) steroid hormone receptor 0.0121 0.6821 0.6821
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0121 0.6821 0.7777
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0121 0.6821 0.9773
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0121 0.6821 0.7777
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0121 0.6821 0.9773
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0121 0.6821 0.6821
Brugia malayi metabotropic glutamate receptor type 2 0.006 0.028 0.0401
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0121 0.6821 0.9773
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0121 0.6821 0.6821
Echinococcus multilocularis ecdysone induced protein 78C 0.0121 0.6821 0.6821
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0064 0.073 0.073
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0121 0.6821 0.6821
Schistosoma mansoni nuclear hormone receptor 0.0121 0.6821 0.7777
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0121 0.6821 0.6821
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0121 0.6821 0.7777
Echinococcus granulosus metabotropic glutamate receptor 2 0.0102 0.4858 0.4858
Loa Loa (eye worm) hypothetical protein 0.0121 0.6821 0.6821
Loa Loa (eye worm) hypothetical protein 0.0121 0.6821 0.6821
Schistosoma mansoni steroid hormone receptor ad4bp 0.0121 0.6821 0.7777
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0111 0.5751 0.8239
Brugia malayi nuclear receptor NHR-88 0.0121 0.6821 0.9773
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0102 0.4858 0.4858
Echinococcus granulosus FTZ F1 alpha 0.0121 0.6821 0.6821
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0121 0.6821 0.7777
Schistosoma mansoni retinoic acid receptor RXR 0.0121 0.6821 0.7777
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0121 0.6821 0.6821
Echinococcus multilocularis thyroid hormone receptor alpha 0.0121 0.6821 0.6821
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0064 0.073 0.0833
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0121 0.6821 0.6821
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0121 0.6821 0.9773
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0064 0.073 0.073
Loa Loa (eye worm) hypothetical protein 0.0121 0.6821 0.6821
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0121 0.6821 0.6821
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0121 0.6821 0.9773
Brugia malayi Metabotropic glutamate receptor precursor. 0.0122 0.698 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0121 0.6821 0.7777
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0121 0.6821 0.6821
Brugia malayi nuclear receptor RXR 0.0064 0.073 0.1046
Onchocerca volvulus 0.0121 0.6821 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0121 0.6821 0.6821
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0121 0.6821 0.6821
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0121 0.6821 0.6821
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0121 0.6821 0.6821
Loa Loa (eye worm) hypothetical protein 0.0121 0.6821 0.6821
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0121 0.6821 0.6821
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0121 0.6821 0.9773
Loa Loa (eye worm) hypothetical protein 0.0064 0.073 0.073
Brugia malayi Nuclear hormone receptor-like 1 0.0064 0.073 0.1046
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0121 0.6821 0.6821
Brugia malayi photoreceptor-specific nuclear receptor 0.0121 0.6821 0.9773
Echinococcus granulosus ecdysone induced protein 78C 0.0121 0.6821 0.6821
Brugia malayi hypothetical protein 0.0064 0.073 0.1046
Loa Loa (eye worm) hypothetical protein 0.0121 0.6821 0.6821
Schistosoma mansoni thyroid hormone receptor 0.0121 0.6821 0.7777
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0121 0.6821 0.9773
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0121 0.6821 0.7777
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0064 0.073 0.0833
Onchocerca volvulus Bile acid receptor homolog 0.0121 0.6821 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.073 0.073
Onchocerca volvulus Protein ultraspiracle homolog 0.0121 0.6821 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0121 0.6821 0.6821
Loa Loa (eye worm) hypothetical protein 0.0121 0.6821 0.6821
Loa Loa (eye worm) hypothetical protein 0.0064 0.073 0.073
Loa Loa (eye worm) glutamate receptor 0.0122 0.698 0.698
Brugia malayi Nuclear hormone receptor-like 1 0.0064 0.073 0.1046
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0121 0.6821 0.9773
Schistosoma mansoni metabotropic glutamate receptor 0.006 0.028 0.0319
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0139 0.8771 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0121 0.6821 0.6821

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 86.8 % Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization relative to PHCCC ChEMBL. 21247167
Activity (binding) = 132.4 % Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization relative to PHCCC ChEMBL. 21247167
EC50 (binding) = 753 nM Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization ChEMBL. 21247167
EC50 (binding) = 845 nM Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization ChEMBL. 21247167

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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