Detailed information for compound 1565813

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.443 | Formula: C18H13N3O5S2
  • H donors: 1 H acceptors: 6 LogP: 1.93 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccn1)Nc1ccc(cc1)N1S(=O)(=O)c2c(S1(=O)=O)cccc2
  • InChi: 1S/C18H13N3O5S2/c22-18(15-5-3-4-12-19-15)20-13-8-10-14(11-9-13)21-27(23,24)16-6-1-2-7-17(16)28(21,25)26/h1-12H,(H,20,22)
  • InChiKey: KFNXSASJRFOSHL-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
Echinococcus granulosus metabotropic glutamate receptor 5 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
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 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) glutamate receptor 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
Brugia malayi Metabotropic glutamate receptor precursor. 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 multilocularis 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
Echinococcus granulosus metabotropic glutamate receptor 2 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 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 Golgi-associated plant pathogenesis-related protein 1 homolog Metabotropic glutamate receptor 4   912 aa 826 aa 34.7 %
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
Plasmodium vivax protein kinase Crk2 0.0097 0.0947 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.0947 0.074
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0562 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0562 1 1
Brugia malayi cell division control protein 2 homolog 0.0097 0.0947 0.074
Echinococcus granulosus mitogen activated protein kinase 3 0.0562 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0562 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0562 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0097 0.0947 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0562 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0562 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0562 1 1
Giardia lamblia Kinase, CMGC MAPK 0.0562 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0562 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0562 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0562 1 1
Loa Loa (eye worm) hypothetical protein 0.015 0.1992 0.1992
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0097 0.0947 0.0947
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.0947 0.074
Echinococcus granulosus metabotropic glutamate receptor 5 0.015 0.1992 0.1153
Brugia malayi Protein kinase domain containing protein 0.0097 0.0947 0.074
Entamoeba histolytica cell division protein kinase 2, putative 0.0097 0.0947 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0562 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0562 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0111 0.1219 0.1018
Echinococcus granulosus metabotropic glutamate receptor 2 0.0102 0.1056 0.012
Echinococcus multilocularis metabotropic glutamate receptor 5 0.015 0.1992 0.1153
Plasmodium falciparum protein kinase 5 0.0097 0.0947 0.5
Trypanosoma brucei protein kinase, putative 0.0562 1 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0122 0.1442 0.1247
Schistosoma mansoni metabotropic glutamate receptor 0.0102 0.1056 0.0852
Schistosoma mansoni serine/threonine protein kinase 0.0562 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0097 0.0947 0.0947
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0562 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0097 0.0947 0.0947
Loa Loa (eye worm) glutamate receptor 0.0122 0.1442 0.1442
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0102 0.1056 0.012
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0562 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0139 0.1768 0.158
Loa Loa (eye worm) hypothetical protein 0.0091 0.083 0.083
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0562 1 1
Echinococcus granulosus mitogen activated protein kinase 0.0562 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 99.7 % Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells coexpressing Gqi5 assessed as potentiation of glutamate-induced calcium mobilization relative to (-)-PHCCC ChEMBL. 21966889
Activity (binding) = 124.3 % Positive allosteric modulation of rat mGlu4 receptor assessed as potentiation of glutamate-induced thallium flux relative to (-)-PHCCC ChEMBL. 21966889
EC50 (binding) = 136 nM Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay ChEMBL. 21966889
EC50 (binding) = 165 nM Positive allosteric modulator activity at rat mGlu4 receptor by thallium flux assay ChEMBL. 21966889
IC50 (ADMET) > 30 uM Inhibition of CYP1A2 in human liver microsomes using acetaminophen as substrate ChEMBL. 21966889
IC50 (ADMET) > 30 uM Inhibition of CYP2C9 in human liver microsomes using 4-hydroxydiclofenac as substrate ChEMBL. 21966889
IC50 (ADMET) > 30 uM Inhibition of CYP2D6 in human liver microsomes using dextrophan tartarate as substrate ChEMBL. 21966889
IC50 (ADMET) > 30 uM Inhibition of CYP3A4 in human liver microsomes using 1-hydroxymidazolam as substrate ChEMBL. 21966889

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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