Detailed information for compound 354609

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.562 | Formula: C25H34N4O4
  • H donors: 0 H acceptors: 4 LogP: 2.98 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccncc1)N(CCCN1CCn2c(C1=O)c(C)c(c2)C(=O)OC(C(C)(C)C)C)C
  • InChi: 1S/C25H34N4O4/c1-17-20(24(32)33-18(2)25(3,4)5)16-29-15-14-28(23(31)21(17)29)13-7-12-27(6)22(30)19-8-10-26-11-9-19/h8-11,16,18H,7,12-15H2,1-6H3
  • InChiKey: CMGKKBLOFXHBLI-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 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Loa Loa (eye worm) glutamate receptor 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 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
Echinococcus multilocularis metabotropic glutamate receptor 2 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
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2994 1 0.5
Brugia malayi metabotropic glutamate receptor type 2 0.0024 0.0038 0.0038
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0144 0.0107
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1145 0.3798 0.5
Loa Loa (eye worm) glutamate receptor 0.0019 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.006 0.016 0.016
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0044 0.0107 0.0107
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1145 0.3798 0.5
Brugia malayi Dihydrofolate reductase 0.2994 1 1
Loa Loa (eye worm) glutamate receptor 0.0049 0.0122 0.0122
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.016 0.0065
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.0095 0.0058
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2994 1 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.2994 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1145 0.3798 0.5
Echinococcus granulosus dihydrofolate reductase 0.2994 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1145 0.3798 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1145 0.3798 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1145 0.3798 0.5
Echinococcus granulosus tachykinin peptides receptor 99D 0.0339 0.1096 0.101
Echinococcus multilocularis dihydrofolate reductase 0.2994 1 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0122 0.0122
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.016 0.0065
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2994 1 0.5
Chlamydia trachomatis dihydrofolate reductase 0.2994 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.2994 1 1
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0339 0.1096 0.101

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = -5.5 Inhibition of rat mGluR1a in CHO cells by CDP-DAG accumulation method ChEMBL. 16337118
Log IC50 (functional) = 5.5 Inhibition of rat mGluR1a in CHO cells by CDP-DAG accumulation method ChEMBL. 16337118

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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