Detailed information for compound 50420

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.434 | Formula: C20H27NO2
  • H donors: 1 H acceptors: 1 LogP: 5.17 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCC(=O)NCCc1cccc2c1cc(OC)cc2
  • InChi: 1S/C20H27NO2/c1-3-4-5-6-10-20(22)21-14-13-17-9-7-8-16-11-12-18(23-2)15-19(16)17/h7-9,11-12,15H,3-6,10,13-14H2,1-2H3,(H,21,22)
  • InChiKey: GGUICPRYMICIBA-UHFFFAOYSA-N  


Substructure search Similarity search

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 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
Giardia lamblia NADPH oxidoreductase, putative 0.0171 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0171 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0171 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0171 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0171 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0171 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0171 1 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0171 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0171 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0171 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0171 1 1
Giardia lamblia NADPH oxidoreductase, putative 0.0171 1 0.5
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0171 1 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0171 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0171 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0171 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0171 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0171 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Blocking the inhibitory effect of 1 nM melatonin. ChEMBL. 7932550
Activity (functional) 0 Blocking the inhibitory effect of 1 nM melatonin. ChEMBL. 7932550
cAMP activity index (functional) = 0.18 Activity (expressed as cAMP index) measured by the melatonin-mediated inhibition of forskolin-stimulated cAMP production ChEMBL. 7932550
cAMP activity index (functional) = 0.18 Activity (expressed as cAMP index) measured by the melatonin-mediated inhibition of forskolin-stimulated cAMP production ChEMBL. 7932550
IC50 (binding) = 4 Melatonin receptor type 1A binding affinity measured using 2-[125I]-iodomelatonin on ovine pars tuberalis membrane homogenates. ChEMBL. 9804685
IC50 (binding) > 0.00001 M Monophasic inhibitory concentration against melatonin receptor was measured on ovine pars tuberalis membrane. ChEMBL. 7932550
IC50 (binding) > 0.00001 M Monophasic inhibitory concentration against melatonin receptor was measured on ovine pars tuberalis membrane. ChEMBL. 7932550
Kd (binding) = 0.0000026 Binding affinity to melatonin receptor measured on ovine pars tuberalis membrane ChEMBL. 7932550
Kd (binding) = 0.0000026 Binding affinity to melatonin receptor measured on ovine pars tuberalis membrane ChEMBL. 7932550
Kd (binding) = 2.33 l M-1 Binding affinity against Melatonin receptor using ovine pars tuberalis membranes of the pituitary. ChEMBL. 1315395
Kd (binding) = 2.33 l M-1 Binding affinity against Melatonin receptor using ovine pars tuberalis membranes of the pituitary. ChEMBL. 1315395
Log IC50 (binding) = 4 Melatonin receptor type 1A binding affinity measured using 2-[125I]-iodomelatonin on ovine pars tuberalis membrane homogenates. ChEMBL. 9804685

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

3 literature references were collected for this gene.

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