Detailed information for compound 1780552

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.476 | Formula: C24H27NO3
  • H donors: 1 H acceptors: 2 LogP: 4.23 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1CCCN(C1)C(=O)c1ccc(cc1)C#Cc1ccc(cc1)OC(C)C
  • InChi: 1S/C24H27NO3/c1-18(2)28-23-13-9-20(10-14-23)6-5-19-7-11-22(12-8-19)24(27)25-15-3-4-21(16-25)17-26/h7-14,18,21,26H,3-4,15-17H2,1-2H3/t21-/m1/s1
  • InChiKey: OBMQUTVCJBNGIH-OAQYLSRUSA-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 3 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 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 5 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
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
Schistosoma japonicum hypothetical protein 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
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 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
Schistosoma mansoni metabotropic glutamate receptor 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 3   879 aa 827 aa 35.9 %
Onchocerca volvulus Cell death abnormality protein 8 homolog Metabotropic glutamate receptor 3   879 aa 867 aa 43.3 %
Onchocerca volvulus Metabotropic glutamate receptor 3   879 aa 784 aa 21.6 %
Loa Loa (eye worm) hypothetical protein Metabotropic glutamate receptor 3   879 aa 782 aa 21.0 %
Schistosoma mansoni metabotropic glutamate receptor Metabotropic glutamate receptor 3   879 aa 894 aa 27.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Metabotropic glutamate receptor precursor. 0.0114 0.0684 0.1148
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0151 0.1262 0.1262
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0308 0.3739 1
Brugia malayi hypothetical protein 0.0147 0.1196 0.2631
Echinococcus granulosus thymidylate synthase 0.0308 0.3739 1
Loa Loa (eye worm) glutamate receptor 0.0114 0.0684 0.0432
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0358 0.453 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0176 0.1658 0.4434
Brugia malayi metabotropic glutamate receptor type 2 0.013 0.0942 0.1896
Onchocerca volvulus 0.0308 0.3739 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0358 0.453 0.5
Echinococcus multilocularis thymidylate synthase 0.0308 0.3739 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0358 0.453 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0308 0.3739 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0358 0.453 0.5
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0276 0.3227 0.7985
Brugia malayi thymidylate synthase 0.0308 0.3739 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0308 0.3739 0.3739
Trichomonas vaginalis conserved hypothetical protein 0.0147 0.1196 0.5
Loa Loa (eye worm) thymidylate synthase 0.0308 0.3739 1
Mycobacterium ulcerans thymidylate synthase 0.0308 0.3739 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0358 0.453 0.5
Loa Loa (eye worm) hypothetical protein 0.0176 0.1658 0.3482
Echinococcus granulosus metabotropic glutamate receptor 5 0.0176 0.1658 0.4434
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0358 0.453 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins ChEMBL. 23718281

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

No literature references available for this target.

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