Detailed information for compound 1723348

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 282.337 | Formula: C17H18N2O2
  • H donors: 1 H acceptors: 2 LogP: 2.84 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(nc1)OCc1ccccc1)NC1CCC1
  • InChi: 1S/C17H18N2O2/c20-17(19-15-7-4-8-15)14-9-10-16(18-11-14)21-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,15H,4,7-8,12H2,(H,19,20)
  • InChiKey: CHXAFQZOXGCYPJ-UHFFFAOYSA-N  


Substructure search Similarity search

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 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
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
Brugia malayi Metabotropic glutamate receptor precursor. 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
Loa Loa (eye worm) 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 ko:K04606 glutamate receptor, metabotropic 3, putative 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
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
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 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
Trichomonas vaginalis histone deacetylase, putative 0.0332 0.6496 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.1168 0.1139
Brugia malayi Peptidase family M1 containing protein 0.0051 0.0214 0.014
Trypanosoma cruzi histone deacetylase, putative 0.0095 0.1199 0.1567
Giardia lamblia Histone deacetylase 0.0332 0.6496 0.5
Brugia malayi histone deacetylase 1 (HD1) 0.0332 0.6496 0.647
Echinococcus granulosus histone deacetylase 7 0.0095 0.1199 0.1199
Schistosoma mansoni histone deacetylase 0.0332 0.6496 1
Trypanosoma brucei histone deacetylase 4 0.0095 0.1199 0.1567
Plasmodium falciparum histone deacetylase 2 0.0095 0.1199 0.1567
Brugia malayi histone deacetylase 11 0.0095 0.1199 0.1132
Brugia malayi Peptidase family M1 containing protein 0.0144 0.2297 0.2239
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0093 0.1168 0.1168
Echinococcus multilocularis histone deacetylase 6 0.0095 0.1199 0.1199
Trypanosoma brucei Aminopeptidase M1, putative 0.0144 0.2297 0.3317
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.043 0.043
Schistosoma mansoni aminopeptidase A (M01 family) 0.0051 0.0214 0.0329
Schistosoma mansoni histone deacetylase hda2 0.0095 0.1199 0.1845
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0332 0.6496 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0177 0.0104
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0144 0.2297 0.2297
Loa Loa (eye worm) hypothetical protein 0.0093 0.1168 0.1139
Brugia malayi hypothetical protein 0.0051 0.0214 0.014
Entamoeba histolytica histone deacetylase, putative 0.0332 0.6496 1
Schistosoma mansoni histone deacetylase hda2 0.0095 0.1199 0.1845
Plasmodium vivax histone deacetylase, putative 0.0095 0.1199 0.1567
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0144 0.2297 0.3317
Plasmodium vivax histone deacetylase, putative 0.0095 0.1199 0.1567
Loa Loa (eye worm) hypothetical protein 0.006 0.043 0.0291
Trichomonas vaginalis histone deacetylase, putative 0.0332 0.6496 1
Loa Loa (eye worm) TATA binding protein associated factor 0.0051 0.0214 0.0042
Leishmania major histone deacetylase, putative 0.0095 0.1199 0.1567
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0144 0.2297 0.3537
Plasmodium vivax histone deacetylase 1, putative 0.0332 0.6496 1
Echinococcus granulosus histone deacetylase 8 0.0095 0.1199 0.1199
Echinococcus granulosus histone deacetylase 6 0.0095 0.1199 0.1199
Toxoplasma gondii histone deacetylase HDAC3 0.0332 0.6496 1
Trypanosoma cruzi aminopeptidase, putative 0.0144 0.2297 0.3317
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0093 0.1168 0.1518
Schistosoma mansoni histone deacetylase 4 5 0.0095 0.1199 0.1845
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0332 0.6496 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0144 0.2297 0.2297
Echinococcus multilocularis histone deacetylase 7 0.0095 0.1199 0.1199
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0144 0.2297 0.2297
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0144 0.2297 0.2297
Trypanosoma brucei histone deacetylase, putative 0.0095 0.1199 0.1567
Trypanosoma cruzi histone deacetylase, putative 0.0095 0.1199 0.1567
Trypanosoma brucei histone deacetylase 2 0.0095 0.1199 0.1567
Trypanosoma cruzi histone deacetylase, putative 0.0095 0.1199 0.1567
Trypanosoma cruzi histone deacetylase, putative 0.0095 0.1199 0.1567
Onchocerca volvulus 0.0144 0.2297 0.2129
Loa Loa (eye worm) hypothetical protein 0.0051 0.0214 0.0042
Loa Loa (eye worm) histone deacetylase 7A 0.0095 0.1199 0.1175
Toxoplasma gondii histone deacetylase HDAC5 0.0095 0.1199 0.1567
Echinococcus granulosus histone deacetylase 6 0.0095 0.1199 0.1199
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0144 0.2297 0.3317
Echinococcus multilocularis histone deacetylase 0.0095 0.1199 0.1199
Loa Loa (eye worm) histone deacetylase 1 0.0332 0.6496 0.7269
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0144 0.2297 0.2297
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.043 0.043
Plasmodium falciparum histone deacetylase 1 0.0332 0.6496 1
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0093 0.1168 0.1798
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0051 0.0214 0.0329
Trypanosoma brucei histone deacetylase 3 0.0095 0.1199 0.1567
Plasmodium falciparum histone deacetylase, putative 0.0095 0.1199 0.1567
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0051 0.0214 0.0214
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0051 0.0214 0.0214
Schistosoma mansoni histone deacetylase 1 2 3 0.0095 0.1199 0.1845
Trypanosoma cruzi histone deacetylase 1, putative 0.0332 0.6496 1
Echinococcus granulosus leukotriene A 4 hydrolase 0.0051 0.0214 0.0214
Schistosoma mansoni histone deacetylase 4 5 0.0095 0.1199 0.1845
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0332 0.6496 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0327 0.0504
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0144 0.2297 0.3317
Loa Loa (eye worm) hypothetical protein 0.0095 0.1199 0.1175
Trypanosoma cruzi histone deacetylase, putative 0.0095 0.1199 0.1567
Loa Loa (eye worm) histone deacetylase 11 0.0095 0.1199 0.1175
Trichomonas vaginalis histone deacetylase, putative 0.0332 0.6496 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0144 0.2297 0.3317
Echinococcus granulosus histone deacetylase 1 0.0332 0.6496 0.6496
Echinococcus multilocularis histone deacetylase 6 0.0095 0.1199 0.1199
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0144 0.2297 0.2297
Loa Loa (eye worm) hypothetical protein 0.0438 0.887 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0144 0.2297 0.3317
Loa Loa (eye worm) aminopeptidase N 0.0144 0.2297 0.2439
Trichomonas vaginalis histone deacetylase, putative 0.0332 0.6496 1
Leishmania major histone deacetylase, putative 0.0332 0.6496 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0095 0.1199 0.1006
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0144 0.2297 0.2297
Schistosoma mansoni histone deacetylase 0.0332 0.6496 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0214 0.0042
Loa Loa (eye worm) histone deacetylase 0.0095 0.1199 0.1175
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0051 0.0214 0.0042
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0144 0.2297 0.3317
Brugia malayi hypothetical protein 0.0144 0.2297 0.2239
Echinococcus multilocularis histone deacetylase 8 0.0095 0.1199 0.1199
Trypanosoma brucei histone deacetylase 1 0.0332 0.6496 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0144 0.2297 0.2297
Leishmania major histone deacetylase, putative 0.0095 0.1199 0.1567
Brugia malayi TATA binding protein associated factor 0.0051 0.0214 0.014
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0051 0.0214 0.0214
Trichomonas vaginalis histone deacetylase, putative 0.0332 0.6496 1
Toxoplasma gondii histone deacetylase HDAC4 0.0095 0.1199 0.1567
Trypanosoma cruzi Aminopeptidase M1, putative 0.0144 0.2297 0.3317
Brugia malayi Histone deacetylase family protein 0.0095 0.1199 0.1132
Echinococcus multilocularis histone deacetylase 1 0.0332 0.6496 0.6496
Echinococcus granulosus histone deacetylase 3 0.0332 0.6496 0.6496
Loa Loa (eye worm) hypothetical protein 0.0332 0.6496 0.7269
Brugia malayi Histone deacetylase family protein 0.0095 0.1199 0.1132
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0144 0.2297 0.3537
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0144 0.2297 0.2297
Loa Loa (eye worm) histone deacetylase 3 0.0332 0.6496 0.7269
Echinococcus multilocularis histone deacetylase 6 0.0095 0.1199 0.1199
Echinococcus granulosus histone deacetylase 0.0095 0.1199 0.1199
Plasmodium vivax histone deacetylase 2, putative 0.0095 0.1199 0.1567
Echinococcus multilocularis histone deacetylase 3 0.0332 0.6496 0.6496
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0144 0.2297 0.2297
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0144 0.2297 0.3317
Brugia malayi Histone deacetylase 1 0.0332 0.6496 0.647
Toxoplasma gondii histone deacetylase HDAC1 0.0095 0.1199 0.1567
Leishmania major histone deacetylase, putative 0.0332 0.6496 1
Loa Loa (eye worm) hypothetical protein 0.0345 0.6787 0.7603
Brugia malayi histone deacetylase 3 (HD3) 0.0332 0.6496 0.647
Mycobacterium ulcerans aminopeptidase N PepN 0.0144 0.2297 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0395 0.7917 0.8903
Trypanosoma cruzi histone deacetylase 1, putative 0.0332 0.6496 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0051 0.0214 0.0329
Echinococcus granulosus histone deacetylase 6 0.0095 0.1199 0.1199
Trichomonas vaginalis histone deacetylase, putative 0.0332 0.6496 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0214 0.0042
Toxoplasma gondii histone deacetylase HDAC2 0.0332 0.6496 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 6.53 Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization ChEMBL. 22981332
EC50 (binding) = 297 nM Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization ChEMBL. 22981332

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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