Detailed information for compound 1720447

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.837 | Formula: C18H21ClN4O3
  • H donors: 0 H acceptors: 3 LogP: 2.29 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1OC(C)CN(C1)C(=O)N1CC(C1)c1onc(n1)c1cccc(c1)Cl
  • InChi: 1S/C18H21ClN4O3/c1-11-7-22(8-12(2)25-11)18(24)23-9-14(10-23)17-20-16(21-26-17)13-4-3-5-15(19)6-13/h3-6,11-12,14H,7-10H2,1-2H3
  • InChiKey: GGCCHWPSILXJPI-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 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Metabotropic glutamate receptor precursor. 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
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
Echinococcus granulosus metabotropic glutamate receptor 5 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 japonicum Metabotropic glutamate receptor precursor, 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
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
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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Branched-chain amino acid transaminase IlvE 0.2169 1 1
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.2169 1 1
Plasmodium vivax aminodeoxychorismate lyase, putative 0.0623 0.2753 0.5
Trypanosoma cruzi Aminotransferase class IV, putative 0.0623 0.2753 0.5
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0041 0.0027 0.1669
Trichomonas vaginalis subgroup IIIi aminotransferase, putative 0.2169 1 0.5
Toxoplasma gondii Branched-chain-amino-acid aminotransferase 0.2169 1 1
Giardia lamblia Branched-chain amino acid aminotransferase lateral transfer candidate 0.2169 1 1
Loa Loa (eye worm) branched-chain amino acid aminotransferase 0.2169 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0009 0.0958
Mycobacterium ulcerans branched-chain amino acid aminotransferase 0.2169 1 1
Mycobacterium leprae PROBABLE BRANCHED-CHAIN AMINO ACID TRANSAMINASE ILVE 0.2169 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0076 0.0076
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0076 0.0076
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0044 0.0043 0.0043
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0076 0.0076
Entamoeba histolytica branched-chain amino acid aminotransferase, putative 0.2169 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0076 0.0076
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.2169 1 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.0117 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0041 0.0027 0.1669
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.2169 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0117 0.0117
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0096 1
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.0027 0.2842
Schistosoma mansoni hypothetical protein 0.0037 0.0009 0.0958
Leishmania major branched-chain amino acid aminotransferase, putative 0.2169 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.0117 1
Brugia malayi hypothetical protein 0.0037 0.0009 0.0009
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0064 0.0064
Trichomonas vaginalis branched-chain amino acid aminotransferase, putative 0.2169 1 0.5
Plasmodium falciparum aminodeoxychorismate lyase 0.0623 0.2753 0.5
Loa Loa (eye worm) glutamate receptor 0.0049 0.0064 0.0064

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 10000 nM Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay ChEMBL. 22975301
IC50 (binding) = 990 nM Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay ChEMBL. 22975301
Inhibition (binding) = 51 % Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay ChEMBL. 22975301

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.