Detailed information for compound 1503991

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 303.177 | Formula: C13H7BrN2S
  • H donors: 0 H acceptors: 2 LogP: 3.69 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCc1cccc(c1)C#Cc1csc(n1)Br
  • InChi: 1S/C13H7BrN2S/c14-13-16-12(9-17-13)5-4-10-2-1-3-11(8-10)6-7-15/h1-3,8-9H,6H2
  • InChiKey: MJWJJUAWFGSFMO-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 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
Brugia malayi Metabotropic glutamate receptor precursor. 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 multilocularis 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
Echinococcus granulosus 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
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 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 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
Mycobacterium ulcerans lipoprotein LpqF 0.0542 0.1221 0.3488
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0404 0.0885 1
Trypanosoma brucei beta lactamase 0.0542 0.1221 0.0802
Brugia malayi acyl-CoA desaturase 0.3744 0.9016 1
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0404 0.0885 0.0451
Trichomonas vaginalis penicillin-binding protein, putative 0.0228 0.0455 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.4148 1 1
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0404 0.0885 0.0451
Loa Loa (eye worm) acyl-CoA desaturase 0.3744 0.9016 1
Onchocerca volvulus 0.4148 1 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0404 0.0885 0.0451
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0404 0.0885 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.0036 0.0403
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0404 0.0885 0.1959
Leishmania major fatty-acid desaturase, putative 0.4148 1 1
Leishmania major delta-5 fatty acid desaturase 0.0404 0.0885 0.0451
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0228 0.0455 0.5138
Trichomonas vaginalis D-aminoacylase, putative 0.0228 0.0455 0.5
Leishmania major delta-12 fatty acid desaturase 0.0404 0.0885 0.0451
Loa Loa (eye worm) hypothetical protein 0.006 0.0047 0.0031
Mycobacterium ulcerans electron transfer protein FdxB 0.0404 0.0885 0.1959
Mycobacterium tuberculosis Probable conserved membrane protein 0.0404 0.0885 0.144
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0404 0.0885 0.0451
Loa Loa (eye worm) FAT-3 protein 0.0404 0.0885 0.0962
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0404 0.0885 0.0451
Onchocerca volvulus 0.4148 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.0047 0.0529
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0542 0.1221 0.2565
Loa Loa (eye worm) hypothetical protein 0.0228 0.0455 0.0484
Trypanosoma cruzi fatty acid desaturase, putative 0.3744 0.9016 0.8969
Loa Loa (eye worm) fatty acid desaturase 0.0404 0.0885 0.0962
Brugia malayi Fatty acid desaturase family protein 0.0404 0.0885 0.0973
Loa Loa (eye worm) beta-lactamase 0.0228 0.0455 0.0484
Loa Loa (eye worm) hypothetical protein 0.0404 0.0885 0.0962
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0019 0.0012
Echinococcus granulosus beta LACTamase domain containing family member 0.0228 0.0455 0.5138
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0404 0.0885 0.144
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0404 0.0885 0.0451
Trichomonas vaginalis D-aminoacylase, putative 0.0228 0.0455 0.5
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0404 0.0885 0.0451
Loa Loa (eye worm) hypothetical protein 0.0228 0.0455 0.0484
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0404 0.0885 0.1959
Leishmania major delta-4 fatty acid desaturase 0.0404 0.0885 0.0451
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0542 0.1221 1
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0404 0.0885 0.0451
Plasmodium falciparum stearoyl-CoA desaturase 0.3744 0.9016 0.5
Onchocerca volvulus 0.0404 0.0885 0.0451
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0228 0.0455 0.0496
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0404 0.0885 0.0451
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0404 0.0885 0.0451
Leishmania major fatty acid desaturase, putative 0.0404 0.0885 0.0451
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.113 0.2651 0.7353
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0228 0.0455 0.0484
Trypanosoma cruzi fatty acid desaturase, putative 0.3744 0.9016 0.8969
Loa Loa (eye worm) hypothetical protein 0.0228 0.0455 0.0484
Brugia malayi beta-lactamase 0.0228 0.0455 0.0496
Brugia malayi beta-lactamase family protein 0.0228 0.0455 0.0496
Leishmania major fatty acid desaturase, putative 0.0404 0.0885 0.0451
Schistosoma mansoni fatty acid desaturase 0.0404 0.0885 1
Loa Loa (eye worm) fatty acid desaturase 0.0404 0.0885 0.0962
Brugia malayi Delta5 fatty acid desaturase 0.0404 0.0885 0.0973
Trichomonas vaginalis esterase, putative 0.0228 0.0455 0.5
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0404 0.0885 1
Trypanosoma brucei delta-4 fatty acid desaturase 0.0404 0.0885 0.0451
Leishmania major delta-6 fatty acid desaturase 0.0404 0.0885 0.0451
Trypanosoma brucei fatty acid desaturase, putative 0.4148 1 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0404 0.0885 0.144
Loa Loa (eye worm) hypothetical protein 0.0228 0.0455 0.0484
Trypanosoma cruzi fatty acid desaturase, putative 0.0404 0.0885 0.0451
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0404 0.0885 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.3744 0.9016 1
Mycobacterium ulcerans hypothetical protein 0.0404 0.0885 0.1959
Trypanosoma cruzi fatty acid desaturase, putative 0.0404 0.0885 0.0451
Echinococcus multilocularis beta LACTamase domain containing family member 0.0228 0.0455 0.5138
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0228 0.0455 0.5138
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0404 0.0885 1
Brugia malayi Fatty acid desaturase family protein 0.0404 0.0885 0.0973
Brugia malayi beta-lactamase family protein 0.0228 0.0455 0.0496
Mycobacterium ulcerans hypothetical protein 0.0404 0.0885 0.1959
Loa Loa (eye worm) hypothetical protein 0.0228 0.0455 0.0484
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0404 0.0885 0.1959
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0404 0.0885 0.0451
Loa Loa (eye worm) hypothetical protein 0.0228 0.0455 0.0484
Mycobacterium tuberculosis Possible penicillin-binding protein 0.1454 0.3441 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.0047 0.0529
Echinococcus granulosus Fatty acid desaturase type 1 0.0404 0.0885 1
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.113 0.2651 1
Trichomonas vaginalis D-aminoacylase, putative 0.0228 0.0455 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0228 0.0455 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0404 0.0885 0.1959

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3.3 nM Displacement of [3H]MPEP from mGluR5 in rat brain ChEMBL. 21207959

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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