Detailed information for compound 1505377

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)c1nccs1
  • InChi: 1S/C18H14ClN3O3S/c1-25-15-10-11(21-17(24)18-20-8-9-26-18)6-7-14(15)22-16(23)12-4-2-3-5-13(12)19/h2-10H,1H3,(H,21,24)(H,22,23)
  • InChiKey: JXIFIARMNWESKW-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 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
Loa Loa (eye worm) 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
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
Schistosoma mansoni metabotropic glutamate receptor 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
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
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
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Golgi-associated plant pathogenesis-related protein 1 homolog Metabotropic glutamate receptor 4   912 aa 826 aa 34.7 %
Onchocerca volvulus Cell death abnormality protein 8 homolog Metabotropic glutamate receptor 4   912 aa 874 aa 39.1 %
Schistosoma mansoni metabotropic glutamate receptor Metabotropic glutamate receptor 4   912 aa 903 aa 25.6 %
Loa Loa (eye worm) hypothetical protein Metabotropic glutamate receptor 4   912 aa 881 aa 20.9 %
Onchocerca volvulus Metabotropic glutamate receptor 4   912 aa 841 aa 21.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0076 0.1639 0.1639
Brugia malayi Metabotropic glutamate receptor precursor. 0.0122 0.6127 0.6127
Brugia malayi nuclear receptor NHR-88 0.0076 0.1639 0.1639
Brugia malayi nuclear receptor RXR 0.0076 0.1639 0.1639
Brugia malayi hypothetical protein 0.0086 0.2535 0.2535
Echinococcus granulosus metabotropic glutamate receptor 5 0.015 0.8889 0.8671
Brugia malayi Nuclear hormone receptor-like 1 0.0086 0.2535 0.2535
Echinococcus multilocularis metabotropic glutamate receptor 5 0.015 0.8889 0.8671
Loa Loa (eye worm) hypothetical protein 0.0086 0.2535 0.1071
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0086 0.2535 0.1071
Loa Loa (eye worm) hypothetical protein 0.0086 0.2535 0.1071
Schistosoma mansoni nuclear hormone receptor 0.0076 0.1639 0.1639
Brugia malayi Nuclear hormone receptor E75 0.0076 0.1639 0.1639
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0076 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0086 0.2535 0.1071
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0076 0.1639 0.1639
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0102 0.4187 0.3047
Brugia malayi orphan nuclear receptor NR2E1 0.0076 0.1639 0.1639
Brugia malayi Nuclear hormone receptor-like 1 0.0086 0.2535 0.2535
Brugia malayi Nuclear hormone receptor E75 0.0076 0.1639 0.1639
Brugia malayi nuclear hormone receptor family member odr-7 0.0076 0.1639 0.1639
Loa Loa (eye worm) hypothetical protein 0.0086 0.2535 0.1071
Brugia malayi nuclear receptor RXR 0.0086 0.2535 0.2535
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0076 0.1639 0.1639
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0086 0.2535 0.2535
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0139 0.7765 0.7765
Loa Loa (eye worm) hypothetical protein 0.0086 0.2535 0.1071
Brugia malayi tailless protein 0.0076 0.1639 0.1639
Schistosoma mansoni nuclear receptor nhr-48 0.0076 0.1639 0.1639
Brugia malayi hypothetical protein 0.0076 0.1639 0.1639
Schistosoma mansoni metabotropic glutamate receptor 0.0102 0.4187 0.4187
Schistosoma mansoni nuclear hormone receptor 0.0076 0.1639 0.1639
Brugia malayi nuclear receptor NHR-67 0.0076 0.1639 0.1639
Brugia malayi hypothetical protein 0.0086 0.2535 0.2535
Loa Loa (eye worm) hypothetical protein 0.015 0.8889 0.8671
Loa Loa (eye worm) glutamate receptor 0.0122 0.6127 0.5368
Brugia malayi ecdysone receptor 0.0076 0.1639 0.1639
Echinococcus granulosus metabotropic glutamate receptor 2 0.0102 0.4187 0.3047
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0086 0.2535 0.1071
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0086 0.2535 0.1071
Schistosoma mansoni nuclear receptor 0.0076 0.1639 0.1639
Brugia malayi nuclear hormone receptor family member nhr-6 0.0076 0.1639 0.1639
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0111 0.5003 0.5003
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0086 0.2535 0.2535
Brugia malayi conserved hypotetical protein 0.0076 0.1639 0.1639
Schistosoma mansoni nuclear receptor 0.0076 0.1639 0.1639
Brugia malayi nuclear hormone receptor 0.0076 0.1639 0.1639
Schistosoma mansoni zinc finger protein 0.0076 0.1639 0.1639

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 77.6 % Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization relative to PHCCC ChEMBL. 21247167
Activity (binding) = 133.9 % Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization relative to PHCCC ChEMBL. 21247167
EC50 (binding) = 377 nM Positive allosteric modulation of rat mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization ChEMBL. 21247167
EC50 (binding) = 627 nM Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization ChEMBL. 21247167
Inhibition (binding) Inhibition of human CYP3A4 ChEMBL. 21247167
Inhibition (binding) Inhibition of human CYP1A2 ChEMBL. 21247167
Inhibition (binding) Inhibition of human CYP2D6 ChEMBL. 21247167
Inhibition (binding) Inhibition of human CYP2C9 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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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