Detailed information for compound 1718779

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 231.251 | Formula: C12H13N3O2
  • H donors: 1 H acceptors: 2 LogP: 0.13 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccoc1C(=O)N1CC2C(C1)CNC2
  • InChi: 1S/C12H13N3O2/c13-3-8-1-2-17-11(8)12(16)15-6-9-4-14-5-10(9)7-15/h1-2,9-10,14H,4-7H2
  • InChiKey: ZJSCNDMSVCKOLZ-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
Homo sapiens cholinergic receptor, nicotinic, alpha 4 (neuronal) Starlite/ChEMBL References
Homo sapiens cholinergic receptor, nicotinic, beta 4 (neuronal) 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 3 (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 alpha 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
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative 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) hypothetical protein 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
Onchocerca volvulus 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni nAChR subunit (ShAR1-beta-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
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
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
Onchocerca volvulus 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
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
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 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
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
Brugia malayi Cation transporter family protein 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
Loa Loa (eye worm) hypothetical protein 0.0236 0.3594 0.3594
Loa Loa (eye worm) hypothetical protein 0.0183 0.1664 0.1664
Loa Loa (eye worm) hypothetical protein 0.0236 0.3594 0.3594
Onchocerca volvulus Putative nachr subunit 0.0269 0.4815 0.378
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0269 0.4815 0.988
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0236 0.3594 0.3594
Brugia malayi nuclear hormone receptor 0.0236 0.3594 0.2315
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0269 0.4815 0.4815
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0236 0.3594 0.2315
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0236 0.3594 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0236 0.3594 1
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0269 0.4815 0.378
Schistosoma mansoni retinoic acid receptor RXR 0.0236 0.3594 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0236 0.3594 0.2315
Schistosoma mansoni RAR-like nuclear receptor 0.0236 0.3594 1
Loa Loa (eye worm) steroid hormone receptor 0.0398 0.9577 0.9577
Brugia malayi steroid hormone receptor 0.0398 0.9577 0.9492
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0236 0.3594 0.2315
Loa Loa (eye worm) hypothetical protein 0.0269 0.4815 0.4815
Brugia malayi nuclear receptor NHR-88 0.0236 0.3594 0.2315
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0236 0.3594 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0236 0.3594 1
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0269 0.4815 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0236 0.3594 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0236 0.3594 0.3594
Schistosoma mansoni thyroid hormone receptor 0.0236 0.3594 1
Brugia malayi Steroid receptor seven-up type 2 0.0236 0.3594 0.2315
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0236 0.3594 0.2315
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0236 0.3594 0.2315
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0236 0.3594 0.3594
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0236 0.3594 0.3594
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0269 0.4815 0.988
Loa Loa (eye worm) hypothetical protein 0.0183 0.1664 0.1664
Loa Loa (eye worm) hypothetical protein 0.0236 0.3594 0.3594
Onchocerca volvulus Protein ultraspiracle homolog 0.0236 0.3594 0.2315
Schistosoma mansoni nuclear hormone receptor 0.0236 0.3594 1
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0269 0.4815 0.988
Loa Loa (eye worm) hypothetical protein 0.0409 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0236 0.3594 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0236 0.3594 0.2315
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0236 0.3594 0.2315
Loa Loa (eye worm) hypothetical protein 0.0236 0.3594 0.3594
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0236 0.3594 0.2315
Brugia malayi Nuclear hormone receptor-like 1 0.0236 0.3594 0.2315
Brugia malayi photoreceptor-specific nuclear receptor 0.0236 0.3594 0.2315
Schistosoma mansoni coup transcription factor 0.0236 0.3594 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.3594 0.3594
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0236 0.3594 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0236 0.3594 0.2315
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0236 0.3594 0.3594
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0269 0.4815 1
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0269 0.4815 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0269 0.4829 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0236 0.3594 0.2315
Loa Loa (eye worm) hypothetical protein 0.0236 0.3594 0.3594
Schistosoma mansoni thyroid hormone receptor 0.0236 0.3594 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0236 0.3594 0.2315
Onchocerca volvulus 0.0236 0.3594 0.2315
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0236 0.3594 0.3594
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0236 0.3594 0.3594
Onchocerca volvulus Bile acid receptor homolog 0.0409 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0236 0.3594 0.2315
Loa Loa (eye worm) hypothetical protein 0.0236 0.3594 0.3594
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0236 0.3594 0.2315
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0236 0.3594 0.2315

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 22 uM Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay ChEMBL. 22793665
EC50 (functional) = 100 uM Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay ChEMBL. 22793665
Emax (functional) = 76 % Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay relative to nicotine ChEMBL. 22793665
Emax (functional) = 96 % Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay relative to nicotine ChEMBL. 22793665
Ki (binding) = 13 nM Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay ChEMBL. 22793665
Ki (binding) = 68 nM Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cortex after 2 hrs by liquid scintillation counting ChEMBL. 22793665
Ki (binding) = 3.2 uM Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting ChEMBL. 22793665
Ki (binding) = 8.8 uM Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting ChEMBL. 22793665

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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