Detailed information for compound 220407

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 257.328 | Formula: C16H19NO2
  • H donors: 1 H acceptors: 1 LogP: 3.08 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc2c(c1CCNC(=O)C)cccc2
  • InChi: 1S/C16H19NO2/c1-3-19-16-9-8-13-6-4-5-7-14(13)15(16)10-11-17-12(2)18/h4-9H,3,10-11H2,1-2H3,(H,17,18)
  • InChiKey: UDGNTAHSTLLJIO-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
Gallus gallus Melatonin receptor 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
Loa Loa (eye worm) hypothetical protein Melatonin receptor   346 aa 325 aa 25.8 %
Echinococcus granulosus neuropeptide receptor Melatonin receptor   346 aa 303 aa 29.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Melatonin receptor   346 aa 288 aa 28.8 %
Loa Loa (eye worm) hypothetical protein Melatonin receptor   346 aa 292 aa 25.3 %
Onchocerca volvulus Melatonin receptor   346 aa 343 aa 22.4 %
Onchocerca volvulus Melatonin receptor   346 aa 285 aa 26.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Melatonin receptor   346 aa 298 aa 21.5 %
Candida albicans similar to S. cerevisiae a-factor receptor STE3 (YKL178C) Melatonin receptor   346 aa 291 aa 24.4 %
Onchocerca volvulus Melatonin receptor   346 aa 330 aa 21.8 %
Onchocerca volvulus Melatonin receptor   346 aa 300 aa 23.0 %
Onchocerca volvulus Melatonin receptor   346 aa 297 aa 23.9 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Melatonin receptor   346 aa 340 aa 22.6 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Melatonin receptor   346 aa 325 aa 22.8 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Melatonin receptor   346 aa 307 aa 22.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Melatonin receptor   346 aa 323 aa 22.0 %
Loa Loa (eye worm) neuropeptide F receptor Melatonin receptor   346 aa 299 aa 20.1 %
Echinococcus multilocularis neuropeptide receptor Melatonin receptor   346 aa 303 aa 28.7 %
Onchocerca volvulus Melatonin receptor   346 aa 308 aa 22.1 %
Brugia malayi G-protein coupled receptor Melatonin receptor   346 aa 313 aa 24.0 %
Echinococcus granulosus allatostatin A receptor Melatonin receptor   346 aa 325 aa 20.9 %
Echinococcus multilocularis G-protein coupled receptor, putative Melatonin receptor   346 aa 295 aa 20.0 %
Onchocerca volvulus Melatonin receptor   346 aa 307 aa 21.5 %
Echinococcus granulosus thyrotropin releasing hormone receptor Melatonin receptor   346 aa 323 aa 22.0 %
Schistosoma mansoni opsin-like receptor Melatonin receptor   346 aa 327 aa 23.5 %
Onchocerca volvulus Putative beta-1,3-glucuronyltransferase Melatonin receptor   346 aa 363 aa 22.9 %
Brugia malayi GnHR receptor homolog Melatonin receptor   346 aa 310 aa 21.3 %
Schistosoma mansoni neuropeptide receptor Melatonin receptor   346 aa 290 aa 27.6 %
Candida albicans similar to S. cerevisiae a-factor receptor STE3 (YKL178C) Melatonin receptor   346 aa 291 aa 24.4 %
Echinococcus multilocularis allatostatin A receptor Melatonin receptor   346 aa 325 aa 21.2 %
Schistosoma mansoni neuropeptide receptor Melatonin receptor   346 aa 284 aa 21.1 %
Onchocerca volvulus Melatonin receptor   346 aa 302 aa 19.2 %
Schistosoma japonicum Rhodopsin, putative Melatonin receptor   346 aa 285 aa 27.0 %
Brugia malayi putative neuropeptide receptor NPR1 Melatonin receptor   346 aa 295 aa 25.8 %
Schistosoma mansoni biogenic amine (5HT) receptor Melatonin receptor   346 aa 350 aa 23.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Melatonin receptor   346 aa 315 aa 24.8 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Melatonin receptor   346 aa 349 aa 23.2 %
Onchocerca volvulus Melatonin receptor   346 aa 298 aa 20.5 %
Onchocerca volvulus Melatonin receptor   346 aa 279 aa 23.7 %
Schistosoma mansoni adenoreceptor Melatonin receptor   346 aa 309 aa 24.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Melatonin receptor   346 aa 307 aa 21.2 %
Echinococcus granulosus tachykinin peptides receptor 99D Melatonin receptor   346 aa 308 aa 23.1 %
Onchocerca volvulus Melatonin receptor   346 aa 309 aa 18.8 %
Onchocerca volvulus Phospholipase d-related homolog Melatonin receptor   346 aa 295 aa 19.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis conserved hypothetical protein 0.0714 0.9833 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0013 0 0.5
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.3825 1
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0013 0 0.5
Schistosoma mansoni nAChR subunit 0.0013 0 0.5
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0286 0.3825 1
Schistosoma mansoni nAChR subunit 0.0013 0 0.5
Onchocerca volvulus Putative nachr subunit 0.0013 0 0.5
Onchocerca volvulus 0.0013 0 0.5
Schistosoma mansoni nAChR subunit 0.0013 0 0.5
Onchocerca volvulus 0.0013 0 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0013 0 0.5
Schistosoma mansoni nAChR subunit 0.0013 0 0.5
Onchocerca volvulus 0.0013 0 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0013 0 0.5
Onchocerca volvulus 0.0013 0 0.5
Schistosoma mansoni nAChR subunit 0.0013 0 0.5
Schistosoma mansoni nAChR subunit 0.0013 0 0.5
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0013 0 0.5
Schistosoma mansoni nAChR subunit 0.0013 0 0.5
Brugia malayi NNMT/PNMT/TEMT family protein 0.0286 0.3825 1
Onchocerca volvulus 0.0013 0 0.5
Onchocerca volvulus 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.3825 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.45 Binding affinity against chicken brain melatonin receptors using 2-[125I]-iodomelatonin as radioligand ChEMBL. 9057860
Log Ki (binding) = 8.45000000000001 Binding affinity against chicken brain melatonin receptors using 2-[125I]-iodomelatonin as radioligand ChEMBL. 9057860
pRA (binding) = -0.72 Negative logarithm of relative affinity (pRA) towards melatonin receptor (relative to N-actyl-5-methoxytryptamine (aMT)) ChEMBL. 9748358

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

No external resources registered for this compound

Bibliographic References

2 literature references were collected for this gene.

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