Detailed information for compound 1259103

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 329.824 | Formula: C18H20ClN3O
  • H donors: 1 H acceptors: 1 LogP: 3.49 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CN[C@@H](C1)COc1cncc(c1)n1ccc2c1cccc2.Cl
  • InChi: 1S/C18H19N3O.ClH/c1-2-6-18-14(4-1)7-9-21(18)16-10-17(12-19-11-16)22-13-15-5-3-8-20-15;/h1-2,4,6-7,9-12,15,20H,3,5,8,13H2;1H/t15-;/m0./s1
  • InChiKey: JQCSLHYVXFUULS-RSAXXLAASA-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; alpha2/beta4 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, nicotinic, alpha 4 (neuronal) Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta4 Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta2 Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor; alpha2/beta2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 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
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 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 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128160 All targets in OG5_128160
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 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
Onchocerca volvulus Putative nachr 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
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 507 aa 37.9 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Neuronal acetylcholine receptor; alpha3/beta2   500 aa 492 aa 39.8 %
Onchocerca volvulus Putative zinc finger protein Neuronal acetylcholine receptor; alpha3/beta2   500 aa 509 aa 40.3 %
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein Neuronal acetylcholine receptor; alpha3/beta2   500 aa 532 aa 24.2 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor; alpha3/beta2   500 aa 482 aa 42.5 %
Brugia malayi Cation transporter family protein Neuronal acetylcholine receptor; alpha3/beta2   500 aa 482 aa 32.8 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 538 aa 24.9 %
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 Neuronal acetylcholine receptor; alpha3/beta4   499 aa 569 aa 25.5 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta2   500 aa 477 aa 39.2 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor; alpha3/beta2   500 aa 463 aa 36.1 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor; alpha3/beta2   500 aa 516 aa 42.1 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 481 aa 38.0 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor; alpha3/beta2   500 aa 482 aa 42.5 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor; alpha3/beta2   500 aa 510 aa 38.6 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha2/beta4   495 aa 502 aa 40.0 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 546 aa 26.0 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 508 aa 34.3 %
Echinococcus multilocularis nAChR subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 476 aa 30.3 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor; alpha3/beta2   500 aa 502 aa 34.7 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta2   500 aa 500 aa 33.8 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Neuronal acetylcholine receptor; alpha2/beta4   495 aa 501 aa 23.4 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 524 aa 38.7 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 491 aa 37.7 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta2   500 aa 463 aa 36.1 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor; alpha3/beta2   500 aa 486 aa 24.3 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 487 aa 34.3 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Neuronal acetylcholine receptor; alpha3/beta2   500 aa 511 aa 40.9 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor; alpha3/beta2   500 aa 521 aa 40.1 %
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 Neuronal acetylcholine receptor; alpha3/beta4   499 aa 569 aa 25.8 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor; alpha3/beta2   500 aa 476 aa 41.4 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta4   499 aa 549 aa 24.0 %
Echinococcus granulosus acetylcholine receptor subunit beta 1 Neuronal acetylcholine receptor; alpha3/beta4   499 aa 523 aa 35.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0143 0.4741 0.7822
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Schistosoma mansoni nAChR subunit 0.0143 0.4741 0.7822
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0143 0.4741 0.4741
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0143 0.4741 0.4741
Loa Loa (eye worm) TAR-binding protein 0.0124 0.3589 0.3589
Schistosoma mansoni neurotransmitter gated ion channel 0.0077 0.0682 0.1124
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0143 0.4741 0.7822
Loa Loa (eye worm) hypothetical protein 0.0077 0.0682 0.0682
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0077 0.0682 0.1124
Schistosoma mansoni nAChR subunit 0.0143 0.4741 0.7822
Echinococcus granulosus glycine receptor subunit beta 0.0143 0.4741 0.4741
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0143 0.4741 0.7822
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Echinococcus multilocularis nAChR subunit 0.0077 0.0682 0.0682
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0143 0.4741 0.4741
Loa Loa (eye worm) hypothetical protein 0.0077 0.0682 0.0682
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0143 0.4741 0.7822
Onchocerca volvulus 0.0143 0.4741 0.4741
Loa Loa (eye worm) hypothetical protein 0.0077 0.0682 0.0682
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0228 1 1
Schistosoma mansoni nAChR subunit 0.0143 0.4741 0.7822
Onchocerca volvulus 0.0143 0.4741 0.4741
Loa Loa (eye worm) hypothetical protein 0.0077 0.0682 0.0682
Echinococcus multilocularis glycine receptor subunit beta 0.0143 0.4741 0.4741
Schistosoma mansoni nAChR subunit 0.0143 0.4741 0.7822
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0143 0.4741 0.4741
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0143 0.4741 0.4741
Entamoeba histolytica hypothetical protein 0.0077 0.0682 0.5
Onchocerca volvulus 0.0143 0.4741 0.4741
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Brugia malayi RNA binding protein 0.0124 0.3589 0.3589
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0124 0.3589 0.3589
Echinococcus granulosus nAChR subunit 0.0143 0.4741 0.4741
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0143 0.4741 0.4741
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0077 0.0682 0.0682
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0143 0.4741 0.4741
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0143 0.4741 0.4741
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0143 0.4741 0.7822
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0228 1 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0143 0.4741 0.4741
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3589 0.5922
Onchocerca volvulus 0.0077 0.0682 0.0682
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0143 0.4741 0.4741
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0143 0.4741 0.4741
Echinococcus granulosus tar DNA binding protein 0.0124 0.3589 0.3589
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0143 0.4741 0.4741
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0143 0.4741 0.4741
Loa Loa (eye worm) hypothetical protein 0.0228 1 1
Echinococcus multilocularis geminin 0.0164 0.6061 0.6061
Echinococcus multilocularis nAChR subunit 0.0143 0.4741 0.4741
Loa Loa (eye worm) GABA receptor subunit 0.0077 0.0682 0.0682
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3589 0.5922
Loa Loa (eye worm) hypothetical protein 0.0077 0.0682 0.0682
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0143 0.4741 0.4741
Echinococcus granulosus nAChR subunit 0.0077 0.0682 0.0682
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0143 0.4741 0.4741
Brugia malayi Cation transporter family protein 0.0143 0.4741 0.4741
Schistosoma mansoni nAChR subunit 0.0143 0.4741 0.7822
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0228 1 1
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0077 0.0682 0.0682
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0228 1 1
Brugia malayi TAR-binding protein 0.0124 0.3589 0.3589
Echinococcus multilocularis glycine receptor subunit beta 0.0143 0.4741 0.4741
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0143 0.4741 0.4741
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0143 0.4741 0.7822
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Schistosoma mansoni hypothetical protein 0.0164 0.6061 1
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3589 0.5922
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0143 0.4741 0.4741
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0143 0.4741 0.4741
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0143 0.4741 0.4741
Onchocerca volvulus 0.0143 0.4741 0.4741
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Brugia malayi RNA recognition motif domain containing protein 0.0124 0.3589 0.3589
Loa Loa (eye worm) hypothetical protein 0.0077 0.0682 0.0682
Loa Loa (eye worm) hypothetical protein 0.0077 0.0682 0.0682
Echinococcus granulosus glycine receptor subunit beta 0.0143 0.4741 0.4741
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0143 0.4741 0.4741
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0228 1 1
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0077 0.0682 0.1124
Schistosoma mansoni hypothetical protein 0.0164 0.6061 1
Loa Loa (eye worm) ACC-1 protein 0.0143 0.4741 0.4741
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0077 0.0682 0.0682
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0143 0.4741 0.4741
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Loa Loa (eye worm) hypothetical protein 0.0077 0.0682 0.0682
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0143 0.4741 0.4741
Onchocerca volvulus Putative nachr subunit 0.0228 1 1
Schistosoma mansoni nAChR subunit 0.0143 0.4741 0.7822
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Schistosoma mansoni nAChR subunit 0.0143 0.4741 0.7822
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0143 0.4741 0.4741
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0143 0.4741 0.4741
Echinococcus granulosus glycine receptor subunit alpha 1 0.0143 0.4741 0.4741
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0143 0.4741 0.4741
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3589 0.5922
Echinococcus granulosus glycine receptor subunit alpha 1 0.0143 0.4741 0.4741
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0143 0.4741 0.4741
Loa Loa (eye worm) RNA binding protein 0.0124 0.3589 0.3589
Echinococcus granulosus geminin 0.0164 0.6061 0.6061
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0143 0.4741 0.4741
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3589 0.5922
Loa Loa (eye worm) LGC-31 protein 0.0143 0.4741 0.4741
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0077 0.0682 0.0682
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0143 0.4741 0.4741
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0143 0.4741 0.4741
Brugia malayi Cation transporter family protein 0.0143 0.4741 0.4741
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0143 0.4741 0.4741
Onchocerca volvulus 0.0143 0.4741 0.4741
Brugia malayi excitatory GABA receptor EXP-1A 0.0143 0.4741 0.4741
Onchocerca volvulus 0.0077 0.0682 0.0682
Loa Loa (eye worm) hypothetical protein 0.0077 0.0682 0.0682
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0143 0.4741 0.4741
Echinococcus granulosus glycine receptor subunit alpha 1 0.0143 0.4741 0.4741
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0228 1 1
Loa Loa (eye worm) ACC-1 protein 0.0143 0.4741 0.4741
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0143 0.4741 0.4741
Brugia malayi Cation transporter family protein 0.0143 0.4741 0.4741
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0228 1 1
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Onchocerca volvulus 0.0143 0.4741 0.4741
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Loa Loa (eye worm) hypothetical protein 0.0143 0.4741 0.4741
Echinococcus multilocularis tar DNA binding protein 0.0124 0.3589 0.3589

Activities

Activity type Activity value Assay description Source Reference
Efficacy (functional) = 0 % Agonist activity at human nAChR alpha4beta2 in human SH-EP1 cells assessed as induction in rubidium efflux relative to carbamylcholine ChEMBL. 20822184
Efficacy (binding) = 85 % Inactivation of nAChR alpha4beta2 in human SH-EP1 cells relative to carbamylcholine ChEMBL. 20822184
IC50 (binding) = 0.78 uM Inactivation of nAChR alpha4beta2 in human SH-EP1 cells ChEMBL. 20822184
Ki (binding) = 2.4 nM Displacement of [3H]epibatidine from rat nAChR alpha4beta2 ChEMBL. 20822184
Ki (binding) = 6.5 nM Displacement of [3H]epibatidine from rat nAChR alpha2beta2 ChEMBL. 20822184
Ki (binding) = 55.3 nM Displacement of [3H]epibatidine from rat forebrain nAChR alpha4beta2 ChEMBL. 20822184
Ki (binding) = 70.6 nM Displacement of [3H]epibatidine from rat nAChR alpha4beta4 ChEMBL. 20822184
Ki (binding) = 104 nM Displacement of [3H]epibatidine from rat nAChR alpha2beta4 ChEMBL. 20822184
Ki (binding) = 208 nM Displacement of [3H]epibatidine from rat nAChR alpha3beta2 ChEMBL. 20822184
Ki (binding) = 793 nM Displacement of [3H]epibatidine from rat nAChR alpha3beta4 ChEMBL. 20822184

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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