Detailed information for compound 1768555

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 254.287 | Formula: C14H14N4O
  • H donors: 0 H acceptors: 3 LogP: 1.43 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(nc1)COc1cc2n(n1)CCCC2
  • InChi: 1S/C14H14N4O/c15-8-11-4-5-12(16-9-11)10-19-14-7-13-3-1-2-6-18(13)17-14/h4-5,7,9H,1-3,6,10H2
  • InChiKey: VRLYYUCAOLPBEH-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 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni metabotropic 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
Schistosoma japonicum ko:K04606 glutamate receptor, metabotropic 3, 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
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 precursor. 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 japonicum hypothetical protein 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 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 multilocularis 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
Plasmodium vivax phosphoglycerate mutase, putative 0.0104 0.0103 0.5
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0104 0.0103 0.5
Plasmodium vivax phosphoglucomutase-2, putative 0.0104 0.0103 0.5
Loa Loa (eye worm) phosphoglycerate mutase 0.0104 0.0103 0.009
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0104 0.0103 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0104 0.0103 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0104 0.0103 0.0103
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0104 0.0103 0.0103
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0104 0.0103 0.0103
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.608 0.983 0.9828
Giardia lamblia Hypothetical protein 0.365 0.5874 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0104 0.0103 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.6185 1 1
Echinococcus granulosus phosphoglycerate mutase 0.0104 0.0103 0.0103
Schistosoma mansoni phosphoglycerate mutase 0.0104 0.0103 0.0103
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0104 0.0103 0.5
Brugia malayi phosphoglycerate mutase family protein 0.0104 0.0103 1
Mycobacterium tuberculosis Conserved protein 0.0104 0.0103 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0031 0.0018
Mycobacterium leprae probable isochorismate synthase EntC 0.0104 0.0103 0.5
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0104 0.0103 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.6185 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.608 0.983 0.9828
Mycobacterium tuberculosis Conserved hypothetical protein 0.0104 0.0103 0.5
Schistosoma mansoni hypothetical protein 0.0104 0.0103 0.0103
Mycobacterium tuberculosis Conserved protein 0.0104 0.0103 0.5
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0104 0.0103 0.0103
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0104 0.0103 0.0103
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.2639 0.4229 0.4169
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.365 0.5874 1
Loa Loa (eye worm) hypothetical protein 0.608 0.983 0.983
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0104 0.0103 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.6185 1 1
Giardia lamblia Hypothetical protein 0.365 0.5874 0.5
Plasmodium falciparum phosphoglucomutase-2 0.0104 0.0103 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.0103 0.009
Toxoplasma gondii phosphoglycerate mutase family protein 0.0104 0.0103 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.0103 0.009
Mycobacterium leprae conserved hypothetical protein 0.0104 0.0103 0.5
Loa Loa (eye worm) hypothetical protein 0.6185 1 1
Mycobacterium leprae conserved hypothetical protein 0.0104 0.0103 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0104 0.0103 0.5
Brugia malayi UBASH3A protein homolog 0.0104 0.0103 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2639 0.4229 0.4169
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.608 0.983 0.9828
Trichomonas vaginalis conserved hypothetical protein 0.0104 0.0103 0.5
Onchocerca volvulus 0.6185 1 1
Schistosoma mansoni phosphoglycerate mutase 0.0104 0.0103 0.0103
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2639 0.4229 0.4169
Mycobacterium ulcerans hypothetical protein 0.365 0.5874 1
Schistosoma mansoni hypothetical protein 0.0104 0.0103 0.0103
Trichomonas vaginalis conserved hypothetical protein 0.0104 0.0103 0.5
Schistosoma mansoni hypothetical protein 0.0104 0.0103 0.0103
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0104 0.0103 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.0031 0.0031
Echinococcus multilocularis phosphoglycerate mutase 0.0104 0.0103 0.0103
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.365 0.5874 1
Toxoplasma gondii phosphoglycerate mutase 0.0104 0.0103 0.5
Brugia malayi phosphoglycerate mutase family protein 0.0104 0.0103 1
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0104 0.0103 0.5
Echinococcus granulosus phosphoglycerate mutase 0.0104 0.0103 0.0103
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2639 0.4229 0.4169
Schistosoma mansoni hypothetical protein 0.0104 0.0103 0.0103
Toxoplasma gondii phosphoglycerate mutase family protein 0.0104 0.0103 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.6185 1 1
Mycobacterium leprae conserved hypothetical protein 0.0104 0.0103 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0104 0.0103 0.5
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0104 0.0103 0.5
Loa Loa (eye worm) hypothetical protein 0.3546 0.5705 0.5699
Schistosoma mansoni hypothetical protein 0.0104 0.0103 0.0103
Echinococcus multilocularis phosphoglycerate mutase 0.0104 0.0103 0.0103
Loa Loa (eye worm) hypothetical protein 0.0104 0.0103 0.009
Treponema pallidum phosphoglyceromutase 0.0104 0.0103 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0024 0.0024
Toxoplasma gondii phosphoglycerate mutase family protein 0.0104 0.0103 0.5
Echinococcus granulosus phosphoglycerate mutase 0.0104 0.0103 0.0103
Echinococcus multilocularis phosphoglycerate mutase 0.0104 0.0103 0.0103
Schistosoma mansoni 6-phosphofructokinase 0.6185 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.608 0.983 0.9828
Toxoplasma gondii phosphoglycerate mutase family protein 0.0104 0.0103 0.5
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0104 0.0103 0.5
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0104 0.0103 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0104 0.0103 0.0103
Schistosoma mansoni hypothetical protein 0.0104 0.0103 0.0103
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0104 0.0103 0.5
Echinococcus granulosus phosphoglycerate mutase 0.0104 0.0103 0.0103
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0104 0.0103 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0104 0.0103 0.0103
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0013 0.0765
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0104 0.0103 0.5
Mycobacterium leprae Possible phosphoglycerate mutase 0.0104 0.0103 0.5
Plasmodium falciparum phosphoglycerate mutase, putative 0.0104 0.0103 0.5
Echinococcus granulosus phosphoglycerate mutase 0.0104 0.0103 0.0103
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.6185 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.0104 0.0103 0.009

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 316 nM Negative allosteric modulation of rat mGluR5 receptor expressed in HEK293 cells assessed as intracellular calcium flux after 170 seconds by FLIPR assay ChEMBL. 23850200
INH (binding) = 299 nM Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat cortical homogenate after 1 hr by liquid scintillation spectrometric analysis ChEMBL. 23850200
INH (ADMET) > 10 uM Inhibition of CYP1A2 (unknown origin) ChEMBL. 23850200
INH (ADMET) > 10 uM Inhibition of CYP2D6 (unknown origin) ChEMBL. 23850200
INH (ADMET) > 10 uM Inhibition of CYP2C9 (unknown origin) ChEMBL. 23850200
INH (ADMET) > 10 uM Inhibition of CYP3A4 (unknown origin) ChEMBL. 23850200
Inhibition (binding) > 99 % Inhibition of rat mGluR5 receptor expressed in HEK293 cells at 30 uM relative to control ChEMBL. 23850200

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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