Detailed information for compound 431406

Basic information

Technical information
  • TDR Targets ID: 431406
  • Name: 6-(5,6-dichloropyridin-3-yl)-3,6-diazabicyclo [2.2.1]heptane
  • MW: 244.12 | Formula: C10H11Cl2N3
  • H donors: 1 H acceptors: 1 LogP: 2.17 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ncc(cc1Cl)N1CC2CC1CN2
  • InChi: 1S/C10H11Cl2N3/c11-9-2-8(4-14-10(9)12)15-5-6-1-7(15)3-13-6/h2,4,6-7,13H,1,3,5H2
  • InChiKey: BOSZMFMAQZTFGS-UHFFFAOYSA-N  

Network

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Synonyms

  • 6-(5,6-dichloro-3-pyridyl)-3,6-diazabicyclo[2.2.1]heptane

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, nicotinic, alpha 4 (neuronal) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Get druggable targets OG5_128160 All targets in OG5_128160
Onchocerca volvulus Putative nachr subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160

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 leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0305 0.1073 0.5
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0305 0.1073 0.5
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0305 0.1073 0.5
Brugia malayi Lipase family protein 0.0897 0.3447 0.3447
Echinococcus granulosus fatty acid amide hydrolase 1 0.253 1 1
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0123 0.0343 0.0343
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0305 0.1073 1
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0305 0.1073 0.5
Loa Loa (eye worm) amidase 0.0305 0.1073 0.1073
Trichomonas vaginalis lipase containing protein, putative 0.0897 0.3447 0.5
Loa Loa (eye worm) lipase 0.0897 0.3447 0.3447
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0305 0.1073 1
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0123 0.0343 0.0343
Onchocerca volvulus 0.0897 0.3447 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0305 0.1073 0.1073
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0123 0.0343 0.0343
Echinococcus granulosus fatty acid amide hydrolase 1 0.253 1 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0123 0.0343 0.0343
Mycobacterium ulcerans amidase 0.0305 0.1073 1
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0305 0.1073 1
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0123 0.0343 0.0343
Mycobacterium ulcerans amidase 0.0305 0.1073 1
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0305 0.1073 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.0343 0.0343
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0305 0.1073 1
Mycobacterium ulcerans amidase 0.0305 0.1073 1
Brugia malayi putative amidase 0.0305 0.1073 0.1073
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0305 0.1073 1
Schistosoma mansoni fatty-acid amide hydrolase 0.253 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.253 1 1
Leishmania major hypothetical protein, conserved 0.0897 0.3447 1
Mycobacterium ulcerans peptide amidase, GatA 0.0305 0.1073 1
Loa Loa (eye worm) hypothetical protein 0.253 1 1
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0305 0.1073 0.1073
Trypanosoma cruzi hypothetical protein, conserved 0.0897 0.3447 1
Schistosoma mansoni amidase 0.253 1 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0305 0.1073 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0123 0.0343 0.0343
Brugia malayi Amidase family protein 0.0305 0.1073 0.1073
Echinococcus multilocularis fatty acid amide hydrolase 1 0.253 1 1
Trypanosoma brucei lipase domain protein, putative 0.0897 0.3447 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0305 0.1073 0.1073
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0897 0.3447 0.3447
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0305 0.1073 0.5
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0305 0.1073 0.1073
Onchocerca volvulus Putative nachr subunit 0.0123 0.0343 0.0995
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0123 0.0343 0.0343
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0305 0.1073 0.5
Loa Loa (eye worm) amidase 0.0305 0.1073 0.1073
Trichomonas vaginalis lipase containing protein, putative 0.0897 0.3447 0.5
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0305 0.1073 0.1073
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0123 0.0343 0.0343
Mycobacterium ulcerans amidase 0.0305 0.1073 1
Trypanosoma brucei lipase domain protein, putative 0.0897 0.3447 1
Mycobacterium ulcerans amidase 0.0305 0.1073 1
Trypanosoma cruzi hypothetical protein, conserved 0.0897 0.3447 1
Brugia malayi Amidase family protein 0.0305 0.1073 0.1073
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0897 0.3447 0.3447
Echinococcus granulosus fatty acid amide hydrolase 1 0.0305 0.1073 0.1073

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = -6.26 Agonist activity at alpha4beta2 in IMR-32cells assessed as calcium influx by FLIPR assay ChEMBL. 17585748
EC50 (functional) = 16 nM Agonist activity at rat striatal tissue assessed as dopamine release ChEMBL. 17585748
EC50 (functional) = 0.55 uM Agonist activity at alpha4beta2 in IMR-32cells assessed as calcium influx by FLIPR assay ChEMBL. 17585748
EC50 (functional) = 0.55 uM Agonist activity at alpha4beta2 in IMR-32cells assessed as calcium influx by FLIPR assay ChEMBL. 17585748
Ki (binding) = -10.74 Displacement of [3H]cytisine from alpha4beta2 in rat cerebral cortical membrane ChEMBL. 17585748
Ki (binding) = 0.018 nM Displacement of [3H]cytisine from alpha4beta2 in rat cerebral cortical membrane ChEMBL. 17585748
Ki (binding) = 0.018 nM Displacement of [3H]cytisine from alpha4beta2 in rat cerebral cortical membrane ChEMBL. 17585748
Log EC50 (functional) = 6.26 Agonist activity at alpha4beta2 in IMR-32cells assessed as calcium influx by FLIPR assay ChEMBL. 17585748
Log EC50 (functional) = 7.79 Agonist activity at rat striatal tissue assessed as dopamine release ChEMBL. 17585748
Log Ki (binding) = 10.74 Displacement of [3H]cytisine from alpha4beta2 in rat cerebral cortical membrane ChEMBL. 17585748

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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