Detailed information for compound 1679634

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 260.288 | Formula: C14H16N2O3
  • H donors: 1 H acceptors: 1 LogP: 1.94 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1C[C@H](N1)COc1onc(c1)COc1ccccc1
  • InChi: 1S/C14H16N2O3/c1-2-4-13(5-3-1)17-10-12-8-14(19-16-12)18-9-11-6-7-15-11/h1-5,8,11,15H,6-7,9-10H2/t11-/m0/s1
  • InChiKey: VBDOHWUPELDKTQ-NSHDSACASA-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; alpha3/beta4 Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta2 Starlite/ChEMBL References
Rattus norvegicus Sigma opioid receptor Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor; alpha2/beta4 Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051

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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0928 1 0.5
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0928 1 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.3103 0.1994
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.3103 0.1994
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0928 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0376 0.2123 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.3103 0.1994
Leishmania major developmentally regulated phosphoprotein-like protein 0.0928 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0928 1 0.5
Trypanosoma brucei developmentally regulated phosphoprotein 0.0928 1 1
Loa Loa (eye worm) hypothetical protein 0.0445 0.3103 0.3103
Schistosoma mansoni pyruvate dehydrogenase 0.0928 1 1
Loa Loa (eye worm) hypothetical protein 0.0928 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at alpha1betagammadelta nACHR in human TE671/RD cells by 86Rb+ efflux assay ChEMBL. 22148173
Ki (binding) Binding affinity to rat alpha7 nACHR at 10 uM ChEMBL. 22148173
Ki (binding) = 23.8 nM Displacement of [3H]epibatidine from rat alpha4beta2 nACHR ChEMBL. 22148173
Ki (binding) = 27.5 nM Displacement of [3H]epibatidine from rat alpha4beta4 nACHR ChEMBL. 22148173
Ki (binding) = 47.9 nM Displacement of [3H]epibatidine from rat alpha2beta2 nACHR ChEMBL. 22148173
Ki (binding) = 58 nM Displacement of [3H]epibatidine from rat alpha2beta4 nACHR ChEMBL. 22148173
Ki (binding) = 186 nM Displacement of [3H]epibatidine from rat alpha3beta4 nACHR ChEMBL. 22148173
Ki (binding) = 328 nM Displacement of [3H]pentazocine from sigma 1 receptor in rat brain membrane after 2.5 hrs by microbeta scintillation counting analysis ChEMBL. 23641311
Ki (binding) = 362 nM Displacement of [3H]epibatidine from rat alpha3beta2 nACHR ChEMBL. 22148173

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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