Detailed information for compound 1723341

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 248.751 | Formula: C14H17ClN2
  • H donors: 0 H acceptors: 1 LogP: 2.33 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CC2CC(C1)C=C(C2)c1cncc(c1)Cl
  • InChi: 1S/C14H17ClN2/c1-17-8-10-2-11(9-17)4-12(3-10)13-5-14(15)7-16-6-13/h3,5-7,10-11H,2,4,8-9H2,1H3
  • InChiKey: KISYGAAWAUCCJZ-UHFFFAOYSA-N  


Substructure search Similarity search

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 cholinergic receptor, nicotinic, alpha 3 (neuronal) Starlite/ChEMBL References
Homo sapiens cholinergic receptor, nicotinic, beta 2 (neuronal) References
Homo sapiens cholinergic receptor, nicotinic, alpha 7 (neuronal) Starlite/ChEMBL References
Homo sapiens cholinergic receptor, nicotinic, alpha 4 (neuronal) Starlite/ChEMBL References
Homo sapiens cholinergic receptor, nicotinic, beta 4 (neuronal) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Onchocerca volvulus 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 Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 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
Brugia malayi Cation transporter family 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
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
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus granulosus 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
Echinococcus multilocularis nicotinic acetylcholine receptor a11 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
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative 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
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_128160 All targets in OG5_128160
Onchocerca volvulus Putative nachr subunit Get druggable targets OG5_128160 All targets in OG5_128160
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
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
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, beta 4 (neuronal) 498 aa 508 aa 31.1 %
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 2 (neuronal) 502 aa 482 aa 32.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi histone deacetylase, putative 0.025 0.2473 0.2344
Loa Loa (eye worm) hypothetical protein 0.0073 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0075 0.0192 0.0192
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0075 0.0192 0.0059
Loa Loa (eye worm) hypothetical protein 0.0075 0.0192 0.0192
Brugia malayi Peptidase family M1 containing protein 0.0113 0.0689 0.0562
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0075 0.0192 0.0059
Loa Loa (eye worm) hypothetical protein 0.0075 0.0192 0.0192
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0113 0.0689 0.0562
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0113 0.0689 0.0562
Loa Loa (eye worm) fli-1 protein 0.0215 0.2018 0.2018
Loa Loa (eye worm) hypothetical protein 0.0075 0.0192 0.0192
Schistosoma mansoni histone deacetylase 4 5 0.025 0.2473 0.2371
Brugia malayi Cation transporter family protein 0.0075 0.0192 0.0059
Echinococcus granulosus glycine receptor subunit alpha 1 0.0075 0.0192 0.0059
Schistosoma mansoni histone deacetylase hda2 0.025 0.2473 0.2371
Schistosoma mansoni nAChR subunit 0.0075 0.0192 0.0059
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0246 0.2426 0.2322
Echinococcus granulosus glycine receptor subunit beta 0.0075 0.0192 0.0059
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0246 0.2426 0.2426
Loa Loa (eye worm) hypothetical protein 0.0271 0.2756 0.2756
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0075 0.0192 0.0059
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0075 0.0192 0.0059
Schistosoma mansoni histone deacetylase hda2 0.025 0.2473 0.2371
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0246 0.2426 0.2322
Schistosoma mansoni ets-related 0.0215 0.2018 0.1909
Mycobacterium ulcerans aminopeptidase N PepN 0.0113 0.0689 0.5
Brugia malayi excitatory GABA receptor EXP-1A 0.0075 0.0192 0.0059
Loa Loa (eye worm) ACC-1 protein 0.0075 0.0192 0.0192
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0113 0.0689 0.0562
Loa Loa (eye worm) hypothetical protein 0.0075 0.0192 0.0192
Leishmania major histone deacetylase, putative 0.025 0.2473 0.1917
Loa Loa (eye worm) hypothetical protein 0.0075 0.0192 0.0192
Brugia malayi Histone deacetylase family protein 0.025 0.2473 0.2371
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0113 0.0689 0.0562
Loa Loa (eye worm) hypothetical protein 0.0075 0.0192 0.0192
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0073 0.0168 0.0035
Loa Loa (eye worm) hypothetical protein 0.0075 0.0192 0.0192
Onchocerca volvulus 0.0113 0.0689 0.1227
Echinococcus multilocularis glycine receptor subunit beta 0.0075 0.0192 0.0059
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0075 0.0192 0.0059
Echinococcus granulosus glycine receptor subunit alpha 1 0.0075 0.0192 0.0059
Echinococcus multilocularis nAChR subunit 0.0075 0.0192 0.0059
Schistosoma mansoni nAChR subunit 0.0075 0.0192 0.0059
Echinococcus granulosus histone deacetylase 8 0.025 0.2473 0.2371
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0075 0.0192 0.0059
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0113 0.0689 0.0562
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0071 0.0134 0.0134
Trypanosoma brucei histone deacetylase, putative 0.025 0.2473 0.1917
Loa Loa (eye worm) ACC-1 protein 0.0075 0.0192 0.0192
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0113 0.0689 0.0562
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0246 0.2426 0.2322
Schistosoma mansoni nAChR subunit 0.0075 0.0192 0.0059
Brugia malayi histone deacetylase 11 0.025 0.2473 0.2371
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0075 0.0192 0.0192
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0075 0.0192 0.0059
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0075 0.0192 0.0059
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0113 0.0689 0.0562
Schistosoma mansoni nAChR subunit 0.0075 0.0192 0.0059
Echinococcus multilocularis glycine receptor subunit beta 0.0075 0.0192 0.0059
Brugia malayi Histone deacetylase family protein 0.025 0.2473 0.2371
Echinococcus granulosus histone deacetylase 6 0.025 0.2473 0.2371
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0075 0.0192 0.0059
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0075 0.0192 0.0059
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0075 0.0192 0.0059
Echinococcus multilocularis histone deacetylase 6 0.025 0.2473 0.2371
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0075 0.0192 0.0059
Schistosoma mansoni histone deacetylase 1 2 3 0.025 0.2473 0.2371
Trypanosoma brucei histone deacetylase 3 0.025 0.2473 0.1917
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0075 0.0192 0.0059
Brugia malayi Cation transporter family protein 0.0161 0.1309 0.1191
Loa Loa (eye worm) hypothetical protein 0.0075 0.0192 0.0192
Echinococcus granulosus histone deacetylase 0.025 0.2473 0.2371
Loa Loa (eye worm) hypothetical protein 0.0075 0.0192 0.0192
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0113 0.0689 0.0562
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0075 0.0192 0.0192
Brugia malayi Cation transporter family protein 0.0075 0.0192 0.0059
Brugia malayi Fli-1 protein 0.0215 0.2018 0.1909
Loa Loa (eye worm) LGC-31 protein 0.0075 0.0192 0.0192
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0113 0.0689 0.0562
Loa Loa (eye worm) hypothetical protein 0.0161 0.1309 0.1309
Loa Loa (eye worm) hypothetical protein 0.0075 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.0075 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.0345 0.3715 0.3715
Trypanosoma cruzi histone deacetylase, putative 0.025 0.2473 0.2344
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0246 0.2426 0.2322
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0246 0.2426 0.2322
Loa Loa (eye worm) histone deacetylase 0.025 0.2473 0.2473
Leishmania major histone deacetylase, putative 0.025 0.2473 0.1917
Loa Loa (eye worm) hypothetical protein 0.0075 0.0192 0.0192
Echinococcus granulosus aminopeptidase N 0.0385 0.4235 0.4157
Loa Loa (eye worm) hypothetical protein 0.0075 0.0192 0.0192
Trypanosoma cruzi histone deacetylase, putative 0.025 0.2473 0.2344
Loa Loa (eye worm) hypothetical protein 0.0161 0.1309 0.1309
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0075 0.0192 0.0059
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0075 0.0192 0.0059
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0075 0.0192 0.0059
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0161 0.1309 0.1191
Echinococcus multilocularis aminopeptidase N 0.0385 0.4235 0.4157
Brugia malayi Peptidase family M1 containing protein 0.0385 0.4235 0.4157
Echinococcus multilocularis histone deacetylase 8 0.025 0.2473 0.2371
Onchocerca volvulus Histone deacetylase 10 homolog 0.025 0.2473 0.5642
Echinococcus granulosus histone deacetylase 7 0.025 0.2473 0.2371
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0075 0.0192 0.0059
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0075 0.0192 0.0059
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0075 0.0192 0.0059
Loa Loa (eye worm) hypothetical protein 0.0075 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.025 0.2473 0.2473
Loa Loa (eye worm) hypothetical protein 0.0073 0.0168 0.0168
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0073 0.0168 0.0035
Onchocerca volvulus Putative nachr subunit 0.0246 0.2426 0.5524
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0075 0.0192 0.0059
Echinococcus granulosus glycine receptor subunit beta 0.0075 0.0192 0.0059
Schistosoma mansoni nAChR subunit 0.0075 0.0192 0.0059
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0246 0.2426 0.2322
Brugia malayi hypothetical protein 0.0113 0.0689 0.0562
Echinococcus multilocularis histone deacetylase 6 0.025 0.2473 0.2371
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0075 0.0192 0.0192
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0075 0.0192 0.0059
Echinococcus granulosus histone deacetylase 6 0.025 0.2473 0.2371
Echinococcus multilocularis histone deacetylase 0.025 0.2473 0.2371
Echinococcus granulosus histone deacetylase 6 0.025 0.2473 0.2371
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0075 0.0192 0.0059
Echinococcus granulosus nAChR subunit 0.0075 0.0192 0.0059
Loa Loa (eye worm) histone deacetylase 11 0.025 0.2473 0.2473
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0246 0.2426 0.2322
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0113 0.0689 0.0562
Loa Loa (eye worm) hypothetical protein 0.0246 0.2426 0.2426
Echinococcus multilocularis histone deacetylase 7 0.025 0.2473 0.2371
Loa Loa (eye worm) hypothetical protein 0.0126 0.0855 0.0855
Trypanosoma brucei histone deacetylase 4 0.025 0.2473 0.1917
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0075 0.0192 0.0192
Echinococcus multilocularis histone deacetylase 6 0.025 0.2473 0.2371
Loa Loa (eye worm) histone deacetylase 7A 0.025 0.2473 0.2473
Trypanosoma cruzi Aminopeptidase M1, putative 0.0113 0.0689 0.0529
Schistosoma mansoni histone deacetylase 4 5 0.025 0.2473 0.2371
Onchocerca volvulus 0.0385 0.4235 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0075 0.0192 0.0059
Onchocerca volvulus 0.0161 0.1309 0.2762
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0075 0.0192 0.0192
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0075 0.0192 0.0059
Loa Loa (eye worm) peptidase family M1 containing protein 0.0311 0.3276 0.3276
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0075 0.0192 0.0059
Echinococcus granulosus glycine receptor subunit alpha 1 0.0075 0.0192 0.0059
Onchocerca volvulus 0.0161 0.1309 0.2762
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0161 0.1309 0.1191
Onchocerca volvulus 0.0161 0.1309 0.2762
Loa Loa (eye worm) aminopeptidase N 0.0113 0.0689 0.0689
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0075 0.0192 0.0059
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0075 0.0192 0.0059
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0075 0.0192 0.0059
Schistosoma mansoni nAChR subunit 0.0075 0.0192 0.0059
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0113 0.0689 0.0562
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0113 0.0689 0.0529
Trypanosoma cruzi histone deacetylase, putative 0.025 0.2473 0.2344
Schistosoma mansoni nAChR subunit 0.0075 0.0192 0.0059
Loa Loa (eye worm) hypothetical protein 0.0075 0.0192 0.0192
Trypanosoma cruzi aminopeptidase, putative 0.0113 0.0689 0.0529
Trypanosoma cruzi histone deacetylase, putative 0.025 0.2473 0.2344
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0075 0.0192 0.0059
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0075 0.0192 0.0059
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0113 0.0689 0.0562
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0075 0.0192 0.0059
Trypanosoma brucei histone deacetylase 2 0.025 0.2473 0.1917

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 9.6 nM Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cells ChEMBL. 23025891
Ki (binding) = 1831 nM Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells ChEMBL. 23025891
Ki (binding) = 8006 nM Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/RIC3 cells ChEMBL. 23025891

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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