Detailed information for compound 1763655

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 340.463 | Formula: C20H28N4O
  • H donors: 0 H acceptors: 3 LogP: 2.52 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CN(CCN1c1cnccn1)C(=O)C12CC3CC(C2)CC(C1)C3
  • InChi: 1S/C20H28N4O/c1-14-13-23(4-5-24(14)18-12-21-2-3-22-18)19(25)20-9-15-6-16(10-20)8-17(7-15)11-20/h2-3,12,14-17H,4-11,13H2,1H3/t14-,15?,16?,17?,20?/m1/s1
  • InChiKey: PTMVKKWRNWVHAY-ZIUDEIKKSA-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 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis metabotropic glutamate receptor 5 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 multilocularis 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
Schistosoma japonicum hypothetical protein 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 mansoni metabotropic glutamate receptor 2 3 (mglur group 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
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 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
Toxoplasma gondii phosphoglycerate mutase family protein 0.0074 0.0076 0.5
Mycobacterium ulcerans hypothetical protein 0.2594 0.5863 1
Echinococcus multilocularis phosphoglycerate mutase 0.0074 0.0076 0.0076
Echinococcus granulosus phosphoglycerate mutase 0.0074 0.0076 0.0076
Schistosoma mansoni hypothetical protein 0.0074 0.0076 0.0076
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0074 0.0076 0.0076
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1876 0.4213 0.4169
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.0044 0.0044
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0034 0.0034
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0074 0.0076 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0074 0.0076 0.5
Mycobacterium leprae conserved hypothetical protein 0.0074 0.0076 0.5
Echinococcus granulosus phosphoglycerate mutase 0.0074 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.252 0.5693 0.5685
Treponema pallidum phosphoglyceromutase 0.0074 0.0076 0.5
Plasmodium falciparum phosphoglucomutase-2 0.0074 0.0076 0.5
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0074 0.0076 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.0076 0.0058
Echinococcus multilocularis phosphoglycerate mutase 0.0074 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0074 0.0076 0.0058
Plasmodium vivax phosphoglucomutase-2, putative 0.0074 0.0076 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4396 1 1
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0074 0.0076 0.5
Mycobacterium tuberculosis Conserved protein 0.0074 0.0076 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2594 0.5863 1
Echinococcus granulosus phosphoglycerate mutase 0.0074 0.0076 0.0076
Brugia malayi phosphoglycerate mutase family protein 0.0074 0.0076 1
Onchocerca volvulus 0.4396 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0076 0.0058
Schistosoma mansoni hypothetical protein 0.0074 0.0076 0.0076
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0074 0.0076 0.0076
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.0076 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4321 0.983 0.9828
Loa Loa (eye worm) hypothetical protein 0.0074 0.0076 0.0058
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0074 0.0076 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0044 0.0026
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0074 0.0076 0.0076
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1876 0.4213 0.4169
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0074 0.0076 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4321 0.983 0.9828
Mycobacterium leprae probable isochorismate synthase EntC 0.0074 0.0076 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0018 0.1538
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.4321 0.983 0.9828
Loa Loa (eye worm) phosphoglycerate mutase 0.0074 0.0076 0.0058
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.0044 0.0044
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0074 0.0076 0.5
Schistosoma mansoni phosphoglycerate mutase 0.0074 0.0076 0.0076
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4396 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2594 0.5863 1
Brugia malayi UBASH3A protein homolog 0.0074 0.0076 1
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.0076 0.5
Loa Loa (eye worm) hypothetical protein 0.4396 1 1
Brugia malayi phosphoglycerate mutase family protein 0.0074 0.0076 1
Loa Loa (eye worm) hypothetical protein 0.4321 0.983 0.9829
Echinococcus granulosus phosphoglycerate mutase 0.0074 0.0076 0.0076
Schistosoma mansoni hypothetical protein 0.0074 0.0076 0.0076
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1876 0.4213 0.4169
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4321 0.983 0.9828
Schistosoma mansoni hypothetical protein 0.0074 0.0076 0.0076
Toxoplasma gondii phosphoglycerate mutase family protein 0.0074 0.0076 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0074 0.0076 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0074 0.0076 0.0076
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0074 0.0076 0.5
Schistosoma mansoni hypothetical protein 0.0074 0.0076 0.0076
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0074 0.0076 0.0076
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1876 0.4213 0.4169
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0074 0.0076 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0074 0.0076 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0074 0.0076 0.0076
Mycobacterium tuberculosis Conserved protein 0.0074 0.0076 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0074 0.0076 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0074 0.0076 0.0076
Giardia lamblia Hypothetical protein 0.2594 0.5863 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4396 1 1
Echinococcus granulosus phosphoglycerate mutase 0.0074 0.0076 0.0076
Plasmodium vivax phosphoglycerate mutase, putative 0.0074 0.0076 0.5
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0074 0.0076 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4396 1 1
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0074 0.0076 0.5
Schistosoma mansoni 6-phosphofructokinase 0.4396 1 1
Mycobacterium leprae conserved hypothetical protein 0.0074 0.0076 0.5
Schistosoma mansoni phosphoglycerate mutase 0.0074 0.0076 0.0076
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0074 0.0076 0.5
Mycobacterium leprae Possible phosphoglycerate mutase 0.0074 0.0076 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0074 0.0076 0.0076
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.4396 1 1
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0074 0.0076 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0074 0.0076 0.5
Toxoplasma gondii phosphoglycerate mutase 0.0074 0.0076 0.5
Schistosoma mansoni hypothetical protein 0.0074 0.0076 0.0076
Mycobacterium leprae conserved hypothetical protein 0.0074 0.0076 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0074 0.0076 0.5
Giardia lamblia Hypothetical protein 0.2594 0.5863 0.5
Plasmodium falciparum phosphoglycerate mutase, putative 0.0074 0.0076 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0074 0.0076 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0074 0.0076 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 5 Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization ChEMBL. 23727046
IC50 (binding) > 10000 nM Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization ChEMBL. 23727046
Inhibition (binding) = 34 % Negative allosteric modulation of human mGluR1 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium mobilization at 30 uM relative to glutamate ChEMBL. 23727046

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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