Detailed information for compound 1035366

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 282.18 | Formula: C12H16BrN3
  • H donors: 2 H acceptors: 1 LogP: 2.43 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CCC(CN1)c1cc2c([nH]1)nccc2.Br
  • InChi: 1S/C12H15N3.BrH/c1-4-10(8-13-5-1)11-7-9-3-2-6-14-12(9)15-11;/h2-3,6-7,10,13H,1,4-5,8H2,(H,14,15);1H
  • InChiKey: JGMRPCGUYNSXRJ-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 Neuronal acetylcholine receptor; alpha4/beta2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 nervana 2 0.0075 0.2992 0.1944
Mycobacterium tuberculosis Probable ATP synthase beta chain AtpD 0.0085 0.3625 1
Echinococcus granulosus ATP synthase subunit beta mitochondrial 0.0059 0.2025 0.0832
Trichomonas vaginalis ATP synthase beta subunit, putative 0.0059 0.2025 0.1597
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0075 0.2992 0.1944
Loa Loa (eye worm) vacuolar ATP synthase subunit B 0.0191 1 1
Giardia lamblia Vacuolar ATP synthase catalytic subunit A 0.0059 0.2025 0.0832
Entamoeba histolytica vacuolar proton ATPase subunit, putative 0.0047 0.1301 0.0835
Echinococcus multilocularis ATP synthase subunit beta, mitochondrial 0.0059 0.2025 0.0832
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0075 0.2992 0.1944
Loa Loa (eye worm) V-type ATPase 116kDa subunit family protein 0.0047 0.1301 0.1301
Mycobacterium leprae PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA 0.0085 0.3625 1
Entamoeba histolytica V-type ATPase, B subunit, putative 0.0191 1 1
Onchocerca volvulus ATP synthase subunit alpha, mitochondrial homolog 0.0085 0.3625 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0075 0.2992 0.1944
Trypanosoma cruzi ATP synthase subunit beta, mitochondrial, putative 0.0059 0.2025 0.2025
Chlamydia trachomatis V-type ATP synthase subunit A 0.0059 0.2025 0.2025
Loa Loa (eye worm) hypothetical protein 0.0047 0.1301 0.1301
Brugia malayi ATP synthase alpha chain, mitochondrial precursor, putative 0.0085 0.3625 0.2671
Trypanosoma brucei Vacuolar proton pump subunit B, putative 0.0191 1 1
Schistosoma mansoni ATP synthase alpha subunit vacuolar 0.0059 0.2025 0.0832
Chlamydia trachomatis type III secretion system ATPase 0.0059 0.2025 0.2025
Echinococcus granulosus vacuolar ATP synthase subunit b 0.0191 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0075 0.2992 0.1944
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0075 0.2992 0.1944
Leishmania major ATPase alpha subunit 0.0052 0.16 0.0344
Plasmodium vivax vacuolar ATP synthase catalytic subunit A, putative 0.0059 0.2025 0.0832
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0075 0.2992 0.1944
Trichomonas vaginalis vacuolar proton ATPase subunit A4, putative 0.0047 0.1301 0.0835
Schistosoma mansoni ATP synthase beta subunit 0.0059 0.2025 0.0832
Trypanosoma cruzi V-type proton ATPase subunit B, putative 0.0191 1 1
Mycobacterium leprae PROBABLE ATP SYNTHASE BETA CHAIN ATPD 0.0085 0.3625 1
Echinococcus multilocularis nervana 2 0.0075 0.2992 0.1944
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0075 0.2992 0.1944
Echinococcus granulosus ATP synthase subunit alpha mitochondrial 0.0085 0.3625 0.2671
Trypanosoma cruzi Vacuolar proton pump subunit B, putative 0.0191 1 1
Chlamydia trachomatis V-type ATP synthase subunit B 0.0191 1 1
Plasmodium vivax ATP synthase subunit beta, mitochondrial, putative 0.0059 0.2025 0.0832
Loa Loa (eye worm) vacuolar proton pump 0.0047 0.1301 0.1301
Echinococcus granulosus vacuolar H ATPase v1 sector subunit A 0.0059 0.2025 0.0832
Giardia lamblia Vacuolar ATP synthase subunit B 0.0191 1 1
Echinococcus granulosus nervana 2 0.0075 0.2992 0.1944
Plasmodium falciparum V-type proton ATPase catalytic subunit A 0.0059 0.2025 0.0832
Treponema pallidum V-type ATP synthase subunit A 0.0059 0.2025 0.2025
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0075 0.2992 0.1944
Plasmodium falciparum ATP synthase subunit beta, mitochondrial 0.0059 0.2025 0.0832
Leishmania major vacuolar ATP synthase subunit b, putative 0.0191 1 1
Brugia malayi ATP synthase beta chain, mitochondrial precursor, putative 0.0059 0.2025 0.0832
Treponema pallidum flagellum-specific ATP synthase (fliI) 0.0059 0.2025 0.2025
Treponema pallidum V-type ATP synthase subunit B 0.0191 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0075 0.2992 0.1944
Echinococcus granulosus nervana 2 0.0075 0.2992 0.1944
Trichomonas vaginalis ATP synthase alpha subunit mitochondrial, putative 0.0191 1 1
Echinococcus multilocularis nervana 2 0.0075 0.2992 0.1944
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.0059 0.2025 0.2025
Schistosoma mansoni ATP synthase alpha subunit mitochondrial 0.0085 0.3625 0.2671
Entamoeba histolytica V-type ATPase, A subunit, putative 0.0059 0.2025 0.1597
Echinococcus multilocularis ATP synthase subunit alpha, mitochondrial 0.0085 0.3625 0.2671
Trypanosoma cruzi vacuolar proton-ATPase-like protein, putative 0.0047 0.1301 0.1301
Trypanosoma cruzi V-type proton ATPase subunit a, putative 0.0047 0.1301 0.1301
Trypanosoma brucei V-type ATPase, A subunit, putative 0.0059 0.2025 0.0832
Loa Loa (eye worm) hypothetical protein 0.0075 0.2992 0.2992
Toxoplasma gondii vacuolar ATP synthase subunit b, putative 0.0191 1 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.2992 0.2992
Treponema pallidum V-type ATP synthase subunit A 0.0059 0.2025 0.2025
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0075 0.2992 0.1944
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.0059 0.2025 0.2025
Echinococcus multilocularis vacuolar H+ ATPase v1 sector subunit A 0.0059 0.2025 0.0832
Trypanosoma cruzi vacuolar proton translocating ATPase subunit A, putative 0.0047 0.1301 0.1301
Mycobacterium ulcerans F0F1 ATP synthase subunit beta 0.0059 0.2025 0.5586
Entamoeba histolytica vacuolar proton ATPase subunit, putative 0.0047 0.1301 0.0835
Echinococcus multilocularis nervana 2 0.0075 0.2992 0.1944
Mycobacterium ulcerans F0F1 ATP synthase subunit alpha 0.0085 0.3625 1
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0052 0.16 0.0344
Schistosoma mansoni transmemberane protein 0.0075 0.2992 0.1944
Trichomonas vaginalis vacuolar proton ATPase, putative 0.0047 0.1301 0.0835
Loa Loa (eye worm) vacuolar H ATPase family member 0.0059 0.2025 0.2025
Brugia malayi vacuolar ATP synthase catalytic subunit A, osteoclast isoform 0.0059 0.2025 0.0832
Schistosoma mansoni ATP synthase subunit beta vacuolar 0.0191 1 1
Leishmania major ATPase alpha subunit 0.0052 0.16 0.0344
Trichomonas vaginalis ATP synthase, putative 0.0191 1 1
Leishmania major vacuolar ATP synthase catalytic subunit A, putative 0.0059 0.2025 0.0832
Leishmania major ATPase beta subunit, putative 0.0059 0.2025 0.0832
Plasmodium falciparum V-type proton ATPase subunit B 0.0191 1 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.1301 0.1301
Leishmania major ATPase beta subunit, putative 0.0059 0.2025 0.0832
Plasmodium vivax ATP synthase alpha chain, putative 0.0085 0.3625 0.2671
Treponema pallidum V-type ATP synthase subunit B 0.0191 1 1
Echinococcus multilocularis nervana 2 0.0075 0.2992 0.1944
Chlamydia trachomatis type III secretion system ATP synthase 0.0059 0.2025 0.2025
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0075 0.2992 0.1944
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit alpha 0.0085 0.3625 1
Trypanosoma brucei ATP synthase subunit beta, mitochondrial 0.0059 0.2025 0.0832
Plasmodium falciparum ATP synthase F1, alpha subunit 0.0085 0.3625 0.2671
Echinococcus granulosus nervana 2 0.0075 0.2992 0.1944
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit beta 0.0059 0.2025 0.5586
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0075 0.2992 0.1944
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0052 0.16 0.0344
Echinococcus multilocularis vacuolar ATP synthase subunit b 0.0191 1 1
Plasmodium vivax vacuolar ATP synthase subunit b, putative 0.0191 1 1
Toxoplasma gondii ATP synthase beta subunit ATP-B 0.0059 0.2025 0.0832
Mycobacterium tuberculosis Probable ATP synthase alpha chain AtpA 0.0085 0.3625 1
Trichomonas vaginalis vacuolar proton ATPase, putative 0.0047 0.1301 0.0835
Toxoplasma gondii vacuolar ATP synthase subunit A, putative 0.0059 0.2025 0.0832

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1995 nM Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane ChEMBL. 18006307

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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