Detailed information for compound 1581773

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 297.352 | Formula: C17H19N3O2
  • H donors: 2 H acceptors: 1 LogP: 1.68 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1c(oc2c1cccc2)C1=NC2(CN1)CN1CCC2CC1
  • InChi: 1S/C17H19N3O2/c21-14-12-3-1-2-4-13(12)22-15(14)16-18-9-17(19-16)10-20-7-5-11(17)6-8-20/h1-4,11,21H,5-10H2,(H,18,19)
  • InChiKey: NXFRBVAXFVTZIA-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 protein alpha-7 subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 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
Onchocerca volvulus 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
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus 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
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 IPR006201,Neurotransmitter-gated ion-channel;IPR006029,Neurotransmitter-gated ion-channel transmembrane region,domain-containing 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
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 482 aa 42.9 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 484 aa 34.3 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 552 aa 24.3 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 501 aa 36.5 %
Echinococcus multilocularis nAChR subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 488 aa 27.9 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 543 aa 27.8 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 491 aa 36.0 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 486 aa 33.1 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 511 aa 36.0 %
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 519 aa 25.6 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 518 aa 24.9 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 511 aa 27.2 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 507 aa 35.3 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 475 aa 36.8 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 485 aa 32.6 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 513 aa 35.5 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 497 aa 35.0 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 513 aa 35.5 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 527 aa 33.6 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 501 aa 32.1 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 486 aa 32.9 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 530 aa 29.6 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 508 aa 38.6 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 496 aa 35.5 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 510 aa 36.1 %
Onchocerca volvulus Putative zinc finger protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 515 aa 36.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0372 0.094 0.094
Brugia malayi Choline O-acetyltransferase 0.0372 0.094 0.0918
Loa Loa (eye worm) hypothetical protein 0.0101 0.0023 0.0023
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.1714 0.5458 1
Schistosoma mansoni choline o-acyltransferase 0.0372 0.094 1
Leishmania major carnitine palmitoyltransferase-like protein 0.0604 0.1721 0.1729
Loa Loa (eye worm) hypothetical protein 0.3062 1 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0372 0.094 0.0918
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0604 0.1721 0.1702
Schistosoma mansoni choline o-acyltransferase 0.0372 0.094 1
Brugia malayi Choline O-acetyltransferase 0.0372 0.094 0.0918
Loa Loa (eye worm) hypothetical protein 0.0101 0.0023 0.0023
Onchocerca volvulus 0.0372 0.094 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0604 0.1721 1
Onchocerca volvulus 0.0372 0.094 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.1714 0.5458 1
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0372 0.094 0.094
Onchocerca volvulus 0.0372 0.094 1
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0604 0.1721 0.1729
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0604 0.1721 0.1729
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0604 0.1721 0.1729
Onchocerca volvulus 0.0372 0.094 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.1714 0.5458 1
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.1714 0.5458 1
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0604 0.1721 0.1721
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.1714 0.5458 1
Loa Loa (eye worm) choline O-acetyltransferase 0.0372 0.094 0.094

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 15 % Displacement of [3H]-epibatidine from alpha1betagammadelta nAChR in human TE671 cellular membranes at 5 uM after 2 hrs by liquid scintillation counting ChEMBL. 21986237
Inhibition (binding) = 15 % Displacement of [3H]epibatidine from human alpha1betagammadelta nAchR expressed in TE-671 cell membrane at 5 uM ChEMBL. 22177081
Inhibition (binding) = 32 % Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortical membranes at 5 uM after 2 hrs by liquid scintillation counting ChEMBL. 21986237
Inhibition (binding) = 32 % Displacement of [3H]epibatidine from human alpha4beta2 nAchR expressed in SH-EP1 cells at 5 uM ChEMBL. 22177081
Inhibition (binding) = 55 % Displacement of [3H]-epibatidine from alpha3beta4 nAChR in human SH-SY5Y cellular membranes at 5 uM after 2 hrs by liquid scintillation counting ChEMBL. 21986237
Inhibition (binding) = 55 % Displacement of [3H]epibatidine from human alpha3beta4 nAchR expressed in SH-SY5Y cells at 5 uM ChEMBL. 22177081
Inhibition (binding) = 93 % Displacement of [3H]-methyllycaconitine from alpha7 nAChR in rat hippocampal membranes at 5 uM after 2 hrs by liquid scintillation counting ChEMBL. 21986237
Ki (binding) = 7.2 nM Displacement of [3H]-methyllycaconitine from alpha7 nAChR in rat hippocampal membranes after 2 hrs by liquid scintillation counting ChEMBL. 21986237

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

2 literature references were collected for this gene.

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