Detailed information for compound 1516794

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.318 | Formula: C19H15BrN4OS
  • H donors: 0 H acceptors: 2 LogP: 4.52 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCN(c1ccnc2c1c1ncn(c(=O)c1s2)c1ccc(cc1)Br)C
  • InChi: 1S/C19H15BrN4OS/c1-3-10-23(2)14-8-9-21-18-15(14)16-17(26-18)19(25)24(11-22-16)13-6-4-12(20)5-7-13/h3-9,11H,1,10H2,2H3
  • InChiKey: UBKLKAVCOFMUAX-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
Homo sapiens glutamate receptor, metabotropic 1 Starlite/ChEMBL References
Homo sapiens glutamate receptor, metabotropic 5 Starlite/ChEMBL References
Rattus norvegicus Metabotropic glutamate receptor 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 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
Loa Loa (eye worm) glutamate receptor 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 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
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
Brugia malayi Metabotropic glutamate receptor precursor. 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
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 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
Schistosoma mansoni metabotropic glutamate receptor 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
Echinococcus granulosus neuropeptide receptor A26 0.0493 0.4434 0.4433
Trichomonas vaginalis tubulin beta chain, putative 0.0745 0.6757 0.6754
Leishmania major alpha tubulin 0.0745 0.6757 0.6757
Echinococcus multilocularis neuropeptide s receptor 0.0493 0.4434 0.4433
Echinococcus granulosus tubulin alpha 3 chain 0.0745 0.6757 0.6756
Echinococcus multilocularis neuropeptide receptor A26 0.0493 0.4434 0.4433
Trichomonas vaginalis tubulin beta chain, putative 0.0745 0.6757 0.6754
Leishmania major gamma-tubulin 0.0559 0.5037 0.5037
Plasmodium falciparum tubulin epsilon chain, putative 0.0559 0.5037 0.5034
Trypanosoma brucei alpha tubulin 0.0745 0.6757 0.6757
Giardia lamblia Gamma tubulin 0.0559 0.5037 0.5034
Loa Loa (eye worm) tubulin gamma chain 0.0559 0.5037 0.5037
Echinococcus granulosus tubulin alpha chain 0.0745 0.6757 0.6756
Loa Loa (eye worm) hypothetical protein 0.0429 0.3835 0.3834
Plasmodium falciparum tubulin gamma chain 0.0559 0.5037 0.5034
Schistosoma mansoni alpha tubulin 0.0745 0.6757 0.6757
Toxoplasma gondii alpha-tubulin I, putative 0.0745 0.6757 0.6754
Schistosoma mansoni microtubule-associated protein tau 0.0722 0.655 0.655
Leishmania major alpha tubulin 0.0745 0.6757 0.6757
Echinococcus granulosus alpha tubulin 0.0745 0.6757 0.6756
Echinococcus multilocularis Tubulin alpha 1 chain 0.0745 0.6757 0.6756
Leishmania major alpha tubulin 0.0745 0.6757 0.6757
Trypanosoma brucei alpha tubulin 0.0745 0.6757 0.6757
Echinococcus granulosus Tubulin alpha 1 chain 0.0745 0.6757 0.6756
Trichomonas vaginalis tubulin, putative 0.0316 0.2796 0.279
Echinococcus multilocularis tubulin subunit TubB 0.0745 0.6757 0.6756
Trypanosoma brucei alpha tubulin 0.0745 0.6757 0.6757
Trypanosoma brucei alpha tubulin 0.0745 0.6757 0.6757
Echinococcus multilocularis tubulin alpha chain 0.0745 0.6757 0.6756
Echinococcus multilocularis tubulin alpha 0.0559 0.5037 0.5037
Trypanosoma cruzi epsilon tubulin, putative 0.0559 0.5037 0.5037
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0316 0.2796 0.279
Echinococcus multilocularis tubulin alpha chain 0.0745 0.6757 0.6756
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0559 0.5037 0.5034
Giardia lamblia Alpha-tubulin 0.0745 0.6757 0.6754
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0502 0.4515 0.4514
Loa Loa (eye worm) pax transcription factor protein 2 0.0484 0.4352 0.4351
Echinococcus multilocularis microtubule associated protein 2 0.0722 0.655 0.655
Trichomonas vaginalis tubulin beta chain, putative 0.0745 0.6757 0.6754
Schistosoma mansoni hypothetical protein 0.0704 0.6383 0.6383
Plasmodium falciparum alpha tubulin 2 0.0745 0.6757 0.6754
Echinococcus granulosus tubulin alpha chain 0.0745 0.6757 0.6756
Leishmania major alpha tubulin 0.0745 0.6757 0.6757
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0429 0.3835 0.3831
Loa Loa (eye worm) hypothetical protein 0.0502 0.4515 0.4514
Trichomonas vaginalis tubulin alpha chain, putative 0.0316 0.2796 0.279
Brugia malayi MH2 domain containing protein 0.0343 0.3047 0.3045
Leishmania major alpha tubulin 0.0745 0.6757 0.6757
Trypanosoma cruzi tubulin gamma chain 0.0559 0.5037 0.5037
Brugia malayi tubulin alpha-2 chain 0.0745 0.6757 0.6756
Echinococcus granulosus Tubulin alpha 1 chain 0.0745 0.6757 0.6756
Loa Loa (eye worm) alpha-tubulin 0.0745 0.6757 0.6756
Echinococcus multilocularis tubulin alpha 1C chain 0.0745 0.6757 0.6756
Leishmania major alpha tubulin 0.0745 0.6757 0.6757
Onchocerca volvulus 0.0484 0.4352 1
Entamoeba histolytica tubulin gamma chain 0.0559 0.5037 0.5037
Loa Loa (eye worm) transcription factor SMAD2 0.0343 0.3047 0.3045
Echinococcus multilocularis hypothetical protein 0.0745 0.6757 0.6756
Loa Loa (eye worm) MH2 domain-containing protein 0.0343 0.3047 0.3045
Brugia malayi Tubulin alpha-2 chain 0.0745 0.6757 0.6756
Entamoeba histolytica tubulin alpha chain, putative 0.0745 0.6757 0.6756
Echinococcus granulosus tubulin alpha 3 chain 0.0745 0.6757 0.6756
Brugia malayi alpha-tubulin 0.0745 0.6757 0.6756
Loa Loa (eye worm) alpha-tubulin 0.0745 0.6757 0.6756
Echinococcus granulosus tubulin alpha 1C chain 0.0745 0.6757 0.6756
Trichomonas vaginalis tubulin beta chain, putative 0.0745 0.6757 0.6754
Echinococcus multilocularis geminin 0.0704 0.6383 0.6382
Trichomonas vaginalis tubulin beta chain, putative 0.0745 0.6757 0.6754
Leishmania major alpha tubulin 0.0745 0.6757 0.6757
Echinococcus granulosus tubulin alpha 1C chain 0.0745 0.6757 0.6756
Leishmania major alpha tubulin 0.0745 0.6757 0.6757
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0502 0.4515 0.4511
Echinococcus multilocularis tubulin alpha chain 0.0745 0.6757 0.6756
Trichomonas vaginalis tubulin beta chain, putative 0.0316 0.2796 0.279
Schistosoma mansoni tubulin subunit gamma 0.0559 0.5037 0.5037
Trypanosoma brucei epsilon tubulin 0.0559 0.5037 0.5037
Trichomonas vaginalis tubulin alpha chain, putative 0.0316 0.2796 0.279
Echinococcus granulosus tubulin alpha chain 0.0745 0.6757 0.6756
Trypanosoma brucei epsilon tubulin 0.0559 0.5037 0.5037
Schistosoma mansoni tubulin subunit epsilon 0.0559 0.5037 0.5037
Echinococcus granulosus tubulin gamma 1 chain 0.0559 0.5037 0.5037
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0745 0.6757 0.6754
Brugia malayi Tubulin beta chain 0.0316 0.2796 0.2794
Plasmodium falciparum alpha tubulin 1 0.0745 0.6757 0.6754
Trichomonas vaginalis tubulin alpha chain, putative 0.0316 0.2796 0.279
Echinococcus granulosus neuropeptide s receptor 0.0493 0.4434 0.4433
Leishmania major alpha tubulin 0.0745 0.6757 0.6757
Echinococcus granulosus tubulin subunit TubB 0.0745 0.6757 0.6756
Echinococcus granulosus microtubule associated protein 2 0.0722 0.655 0.655
Trypanosoma brucei epsilon tubulin 0.0559 0.5037 0.5037
Echinococcus multilocularis tubulin epsilon chain 0.0559 0.5037 0.5037
Echinococcus multilocularis tubulin alpha 3 chain 0.0745 0.6757 0.6756
Echinococcus multilocularis Tubulin alpha 1 chain 0.0745 0.6757 0.6756
Plasmodium vivax tubulin gamma chain, putative 0.0559 0.5037 0.5034
Trypanosoma cruzi alpha tubulin, putative 0.0745 0.6757 0.6757
Echinococcus granulosus tubulin alpha chain 0.0745 0.6757 0.6756
Entamoeba histolytica tubulin alpha-1 chain 0.0745 0.6757 0.6756
Echinococcus granulosus Tubulin alpha 1 chain 0.0745 0.6757 0.6756
Leishmania major alpha tubulin 0.0745 0.6757 0.6757
Echinococcus multilocularis Tubulin alpha 1 chain 0.0745 0.6757 0.6756
Echinococcus multilocularis tubulin alpha 3 chain 0.0745 0.6757 0.6756
Trypanosoma brucei tubulin gamma chain 0.0559 0.5037 0.5037
Trichomonas vaginalis tubulin beta chain, putative 0.0745 0.6757 0.6754
Echinococcus granulosus tubulin epsilon chain 0.0559 0.5037 0.5037
Toxoplasma gondii alpha tubulin TUBA1 0.0745 0.6757 0.6754
Echinococcus granulosus tubulin alpha 0.0559 0.5037 0.5037
Echinococcus granulosus tubulin alpha chain 0.0745 0.6757 0.6756
Trypanosoma cruzi epsilon tubulin, putative 0.0559 0.5037 0.5037
Echinococcus granulosus peroxisome assembly protein 26 0.0745 0.6757 0.6756
Plasmodium vivax tubulin epsilon chain, putative 0.0559 0.5037 0.5034
Onchocerca volvulus 0.0316 0.2796 0.6423
Leishmania major alpha tubulin 0.0745 0.6757 0.6757
Loa Loa (eye worm) tubulin alpha chain 0.0745 0.6757 0.6756
Giardia lamblia Alpha-tubulin 0.0745 0.6757 0.6754
Echinococcus multilocularis peroxisome assembly protein 26 0.0745 0.6757 0.6756
Trypanosoma brucei alpha tubulin, putative 0.0316 0.2796 0.2796
Plasmodium vivax tubulin alpha chain, putative 0.0745 0.6757 0.6754
Trichomonas vaginalis tubulin gamma chain, putative 0.0559 0.5037 0.5034
Loa Loa (eye worm) tubulin alpha-2 chain 0.0745 0.6757 0.6756
Leishmania major alpha tubulin 0.0745 0.6757 0.6757
Trichomonas vaginalis tubulin, putative 0.0316 0.2796 0.279
Echinococcus multilocularis tubulin alpha 1C chain 0.0745 0.6757 0.6756
Schistosoma mansoni tubulin subunit alpha 0.0745 0.6757 0.6757
Echinococcus multilocularis tubulin gamma 1 chain 0.0559 0.5037 0.5037
Trichomonas vaginalis tubulin alpha chain, putative 0.0559 0.5037 0.5034
Brugia malayi Pax transcription factor protein 2 0.0484 0.4352 0.4351
Schistosoma mansoni tubulin subunit alpha 0.0745 0.6757 0.6757
Echinococcus multilocularis tubulin alpha chain 0.0745 0.6757 0.6756
Schistosoma mansoni tubulin subunit alpha 0.0745 0.6757 0.6757
Loa Loa (eye worm) tubulin alpha 2 0.0502 0.4515 0.4514
Leishmania major epsilon tubulin, putative 0.0559 0.5037 0.5037
Loa Loa (eye worm) tubulin alpha-3 chain 0.0429 0.3835 0.3834
Loa Loa (eye worm) hypothetical protein 0.0745 0.6757 0.6756
Loa Loa (eye worm) tubulin alpha 2 0.0502 0.4515 0.4514
Trichomonas vaginalis tubulin gamma chain, putative 0.0559 0.5037 0.5034
Schistosoma mansoni hypothetical protein 0.0704 0.6383 0.6383
Plasmodium vivax tubulin alpha chain, putative 0.0745 0.6757 0.6754
Echinococcus granulosus geminin 0.0704 0.6383 0.6382
Echinococcus multilocularis tubulin alpha chain 0.0745 0.6757 0.6756
Trichomonas vaginalis tubulin epsilon chain, putative 0.0745 0.6757 0.6754
Schistosoma mansoni alpha tubulin 0.0745 0.6757 0.6757
Brugia malayi Tubulin gamma chain 0.0559 0.5037 0.5037
Brugia malayi Tubulin alpha chain 0.0745 0.6757 0.6756
Schistosoma mansoni alpha tubulin 0.0745 0.6757 0.6757
Brugia malayi Tubulin alpha-2 chain 0.0745 0.6757 0.6756
Loa Loa (eye worm) tubulin alpha chain 0.0745 0.6757 0.6756
Brugia malayi tubulin alpha chain - mouse 0.0745 0.6757 0.6756
Trichomonas vaginalis tubulin epsilon chain, putative 0.0745 0.6757 0.6754
Trypanosoma brucei beta tubulin 0.0559 0.5037 0.5037

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 66 nM Antagonist activity at human mGluR1 ChEMBL. 19433355
IC50 (functional) > 3 uM Antagonist activity at human mGluR5 ChEMBL. 19433355
Ki (functional) = 3.2 nM Antagonist activity at rat mGluR1 ChEMBL. 19433355

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.