Detailed information for compound 1772366

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 278.309 | Formula: C16H14N4O
  • H donors: 1 H acceptors: 4 LogP: 2.37 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)Nc1ncc2c(n1)CC(CC2=O)C
  • InChi: 1S/C16H14N4O/c1-10-6-14-13(15(21)7-10)9-18-16(20-14)19-12-4-2-11(8-17)3-5-12/h2-5,9-10H,6-7H2,1H3,(H,18,19,20)
  • InChiKey: VGURZLASLJXNAV-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
Homo sapiens glutamate receptor, metabotropic 5 Starlite/ChEMBL References
Homo sapiens monoamine oxidase B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722
Loa Loa (eye worm) glutamate receptor 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
Echinococcus granulosus metabotropic glutamate receptor 5 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
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) Get druggable targets OG5_130722 All targets in OG5_130722
Schistosoma japonicum ko:K04606 glutamate receptor, metabotropic 3, putative 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 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
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 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
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi amine oxidase, flavin-containing family protein monoamine oxidase B 520 aa 462 aa 19.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0172 0.4266 0.9791
Loa Loa (eye worm) glutamate receptor 0.0098 0.1971 0.4523
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0175 0.4357 1
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0175 0.4357 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0111 0.2383 0.5471
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0175 0.4357 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0075 0.1263 0.2898
Loa Loa (eye worm) hypothetical protein 0.0175 0.4357 1
Mycobacterium ulcerans hypothetical protein 0.0103 0.2145 0.2145
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0172 0.4266 0.9791
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0333 0.9223 0.5
Brugia malayi metabotropic glutamate receptor type 2 0.0048 0.0427 0.2169
Onchocerca volvulus 0.0175 0.4357 1
Loa Loa (eye worm) hypothetical protein 0.01 0.2054 0.4714
Echinococcus granulosus metabotropic glutamate receptor 5 0.012 0.2667 0.612
Schistosoma mansoni metabotropic glutamate receptor 0.0048 0.0427 0.0981
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0103 0.2145 0.2145
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0082 0.1482 0.3402
Schistosoma mansoni 6-phosphofructokinase 0.0175 0.4357 1
Loa Loa (eye worm) hypothetical protein 0.012 0.2667 0.612
Schistosoma mansoni metabotropic glutamate receptor 0.0082 0.1482 0.3402
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0175 0.4357 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0172 0.4266 0.9791
Brugia malayi Metabotropic glutamate receptor precursor. 0.0098 0.1971 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0089 0.1688 0.8563
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0175 0.4357 1
Giardia lamblia Hypothetical protein 0.0103 0.2145 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0172 0.4266 0.9791
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0103 0.2145 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0082 0.1482 0.3402
Giardia lamblia Hypothetical protein 0.0103 0.2145 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0359 1 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0034 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0034 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0075 0.1263 0.2898
Echinococcus multilocularis metabotropic glutamate receptor 5 0.012 0.2667 0.612
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0175 0.4357 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0075 0.1263 0.2898
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0075 0.1263 0.2898
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0172 0.4266 0.9791
Loa Loa (eye worm) glutamate receptor 0.0038 0.0144 0.0331

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0045 uM Inhibition of human recombinant MAO-B expressed in insect Hi5 cells using kynuramine as substrate ChEMBL. 23856046
IC50 (binding) = 0.0346 uM Negative allosteric modulation of mGluR5 in differentiated rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay ChEMBL. 23856046
IC50 (binding) = 0.0831 uM Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay ChEMBL. 23856046

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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