Detailed information for compound 329634

Basic information

Technical information
  • TDR Targets ID: 329634
  • Name: 2-chloro-3-(4-chlorophenyl)-5-[[(2S)-1-methyl pyrrolidin-2-yl]methoxy]pyridine
  • MW: 337.244 | Formula: C17H18Cl2N2O
  • H donors: 0 H acceptors: 1 LogP: 4.63 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC[C@H]1COc1cnc(c(c1)c1ccc(cc1)Cl)Cl
  • InChi: 1S/C17H18Cl2N2O/c1-21-8-2-3-14(21)11-22-15-9-16(17(19)20-10-15)12-4-6-13(18)7-5-12/h4-7,9-10,14H,2-3,8,11H2,1H3/t14-/m0/s1
  • InChiKey: XEKZEACGPKAUFE-AWEZNQCLSA-N  

Network

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Synonyms

  • 2-chloro-3-(4-chlorophenyl)-5-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]pyridine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholinergic receptor, nicotinic, alpha 3 (neuronal) Starlite/ChEMBL References
Homo sapiens cholinergic receptor, nicotinic, beta 4 (neuronal) References
Homo sapiens cholinergic receptor, nicotinic, alpha 7 (neuronal) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 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 a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Get druggable targets OG5_128160 All targets in OG5_128160
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160
Schistosoma japonicum IPR006201,Neurotransmitter-gated ion-channel;IPR006029,Neurotransmitter-gated ion-channel transmembrane region,domain-containing Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Schistosoma japonicum ko:K04809 cholinergic receptor, nicotinic, alpha 7, putative Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Brugia malayi Cation transporter family protein Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus Putative nachr subunit Get druggable targets OG5_128160 All targets in OG5_128160
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi acetylcholine receptor alpha subunit precursor, putative cholinergic receptor, nicotinic, alpha 7 (neuronal) 502 aa 513 aa 33.9 %
Brugia malayi Cation transporter family protein cholinergic receptor, nicotinic, alpha 3 (neuronal) 505 aa 486 aa 34.6 %
Brugia malayi Cation transporter family protein cholinergic receptor, nicotinic, beta 4 (neuronal) 498 aa 508 aa 31.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0222 0.0924 1
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.0414 0.2126 1
Brugia malayi Cation transporter family protein 0.0131 0.0353 0.1661
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0414 0.2126 0.5
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0242 0.105 0.4938
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0414 0.2126 0.2037
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0131 0.0353 0.0968
Loa Loa (eye worm) hypothetical protein 0.0131 0.0353 0.0685
Schistosoma mansoni hypothetical protein 0.0149 0.0471 0.1569
Loa Loa (eye worm) hypothetical protein 0.0131 0.0353 0.0685
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0414 0.2126 0.5
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0131 0.0353 0.1661
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0414 0.2126 1
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0131 0.0353 0.1661
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0414 0.2126 1
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.1671 1 1
Brugia malayi PAS domain containing protein 0.01 0.0163 0.0768
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0414 0.2126 0.5
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0414 0.2126 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0289 0.1344 0.6319
Onchocerca volvulus 0.0131 0.0353 0.3823
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0262 0.1174 0.5519
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0414 0.2126 1
Loa Loa (eye worm) hypothetical protein 0.0336 0.1642 0.7458
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0131 0.0353 0.1661
Loa Loa (eye worm) hypoxia-induced factor 1 0.031 0.1479 0.6601
Onchocerca volvulus 0.0131 0.0353 0.3823
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0328 0.1591 0.7275
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0414 0.2126 0.5
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0414 0.2126 0.2126
Loa Loa (eye worm) glutamate receptor 0.0114 0.0247 0.0125
Brugia malayi metabotropic glutamate receptor type 2 0.0141 0.0417 0.1959
Loa Loa (eye worm) hypothetical protein 0.0355 0.1761 0.8083
Loa Loa (eye worm) hypothetical protein 0.0131 0.0353 0.0685
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0131 0.0353 0.1661
Mycobacterium ulcerans proteasome PrcA 0.1671 1 1
Mycobacterium ulcerans membrane protein ComEA 0.0092 0.0113 0.0113
Schistosoma mansoni metabotropic glutamate receptor 0.0141 0.0417 0.129
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0414 0.2126 0.5
Echinococcus granulosus NADH dehydrogenase subunit 1 0.0149 0.0471 0.2217
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0414 0.2126 1
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0131 0.0353 0.1661
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0131 0.0353 0.0968
Brugia malayi hypothetical protein 0.0336 0.1642 0.7725
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0131 0.0353 0.1661
Onchocerca volvulus 0.0131 0.0353 0.3823
Schistosoma mansoni metabotropic glutamate receptor 0.0242 0.105 0.4517
Treponema pallidum nitrogen fixation protein (rnfC) 0.0092 0.0113 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0131 0.0353 0.0685
Echinococcus granulosus metabotropic glutamate receptor 5 0.0355 0.1761 0.8284
Brugia malayi hypoxia-induced factor 1 0.031 0.1479 0.6957
Loa Loa (eye worm) glutamate receptor 0.0289 0.1344 0.5888
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0131 0.0353 0.1661
Echinococcus granulosus metabotropic glutamate receptor 2 0.0242 0.105 0.4938
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0414 0.2126 0.5
Onchocerca volvulus Putative nachr subunit 0.0131 0.0353 0.3823
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H) 0.0149 0.0471 0.0363
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0414 0.2126 0.5
Mycobacterium ulcerans NADH dehydrogenase subunit H 0.0149 0.0471 0.0471
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0355 0.1761 0.8284

Activities

Activity type Activity value Assay description Source Reference
Concentration (binding) = 0.96 uM Inhibitory concentration against Nicotinic acetylcholine receptor alpha4-beta2 ChEMBL. 16033252
Concentration (binding) = 0.96 uM Inhibitory concentration against Nicotinic acetylcholine receptor alpha4-beta2 ChEMBL. 16033252
IC50 (binding) = 8.5 uM Inhibitory concentration of the compound against Nicotinic acetylcholine receptor alpha 7 ChEMBL. 16033252
IC50 (binding) = 8.5 uM Inhibitory concentration of the compound against Nicotinic acetylcholine receptor alpha 7 ChEMBL. 16033252
IC50 (binding) = 9.2 uM Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4 ChEMBL. 16033252
IC50 (binding) = 9.2 uM Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4 ChEMBL. 16033252

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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