Detailed information for compound 21970

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.39 | Formula: C19H22N2O2
  • H donors: 0 H acceptors: 1 LogP: 2.99 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c(ccc2)N1CCN(CC1)C(=O)C1CC1
  • InChi: 1S/C19H22N2O2/c1-23-16-8-7-14-3-2-4-18(17(14)13-16)20-9-11-21(12-10-20)19(22)15-5-6-15/h2-4,7-8,13,15H,5-6,9-12H2,1H3
  • InChiKey: YFWYASTXUDRDCH-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
Homo sapiens melatonin receptor 1A Starlite/ChEMBL References
Homo sapiens melatonin receptor 1B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein melatonin receptor 1B 362 aa 329 aa 18.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0113 0.6885 0.9902
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0113 0.6885 0.9902
Schistosoma mansoni biogenic amine receptor 0.0113 0.6885 0.9902
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni biogenic amine receptor 0.0113 0.6885 0.9902
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni neuropeptide F-like receptor 0.0113 0.6885 0.9902
Loa Loa (eye worm) TYRA-2 protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0113 0.6885 0.9902
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0113 0.6885 0.9902
Schistosoma mansoni amine GPCR 0.0113 0.6885 0.9902
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) G-protein coupled receptor 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0113 0.6885 0.6885
Schistosoma mansoni neuropeptide receptor 0.0113 0.6885 0.9902
Schistosoma mansoni myosin xvIII 0.0113 0.6885 0.9902
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0113 0.6885 0.9902
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Brugia malayi Plexin repeat family protein 0.0113 0.6953 0.0218
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni alpha-1 adrenergic receptor 0.0113 0.6885 0.9902
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0113 0.6885 0.9902
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0113 0.6885 0.9902
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0113 0.6885 0.9902
Onchocerca volvulus 0.0113 0.6953 1
Schistosoma mansoni neuropeptide receptor 0.0113 0.6885 0.9902
Schistosoma mansoni biogenic amine receptor 0.0113 0.6885 0.9902
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0113 0.6885 0.9902
Echinococcus granulosus plexin a4 0.0134 1 1
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0113 0.6885 0.9902
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni neuropeptide receptor 0.0113 0.6885 0.9902
Loa Loa (eye worm) melatonin receptor type 1A 0.0113 0.6885 0.6885
Loa Loa (eye worm) plexin A 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0113 0.6885 0.9902
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni biogenic amine (5HT) receptor 0.0113 0.6885 0.9902
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0113 0.6885 0.6885
Schistosoma mansoni neuropeptide receptor 0.0113 0.6885 0.9902
Schistosoma mansoni biogenic amine (5HT) receptor 0.0113 0.6885 0.9902
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni neuropeptide F-like receptor 0.0113 0.6885 0.9902
Schistosoma mansoni neuropeptide f receptor 76f 0.0113 0.6885 0.9902
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0113 0.6885 0.6885
Loa Loa (eye worm) G-protein coupled receptor 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni opsin-like receptor 0.0113 0.6885 0.9902
Loa Loa (eye worm) neuropeptide F receptor 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) neuropeptide F receptor 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni plexin 0.0113 0.6953 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6953 0.6953
Schistosoma mansoni hypothetical protein 0.0113 0.6885 0.9902
Schistosoma mansoni amine GPCR 0.0113 0.6885 0.9902
Echinococcus multilocularis plexin a4 0.0134 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0113 0.6885 0.9902
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0113 0.6885 0.9902
Schistosoma mansoni histamine h1 receptor 0.0113 0.6885 0.9902
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0113 0.6885 0.9902
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni adenoreceptor 0.0113 0.6885 0.9902
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0113 0.6885 0.9902
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0113 0.6885 0.9902
Schistosoma mansoni growth hormone secretagogue receptor 0.0113 0.6885 0.9902
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni amine GPCR 0.0113 0.6885 0.9902
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni opsin-like receptor 0.0113 0.6885 0.9902
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0113 0.6885 0.9902
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0113 0.6885 0.9902
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0113 0.6885 0.9902
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0113 0.6885 0.9902
Schistosoma mansoni opsin-like receptor 0.0113 0.6885 0.9902
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni hypothetical protein 0.0113 0.6885 0.9902
Schistosoma mansoni hypothetical protein 0.0113 0.6885 0.9902
Schistosoma mansoni amine GPCR 0.0113 0.6885 0.9902
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0113 0.6885 0.9902
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0113 0.6885 0.9902
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni hypothetical protein 0.0113 0.6885 0.9902
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Loa Loa (eye worm) hypothetical protein 0.0113 0.6885 0.6885
Schistosoma mansoni amine GPCR 0.0113 0.6885 0.9902

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 90 nM In vitro receptor binding at MT2 (Melatonin) receptor. ChEMBL. 12643943
IC50 (binding) = 90 nM In vitro receptor binding at MT2 (Melatonin) receptor. ChEMBL. 12643943
IC50 (binding) > 1000 nM In vitro receptor binding at MT1 (Melatonin) receptor. ChEMBL. 12643943
IC50 (binding) > 1000 nM In vitro receptor binding at MT1 (Melatonin) receptor. ChEMBL. 12643943

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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