Detailed information for compound 216142

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 261.32 | Formula: C14H19N3O2
  • H donors: 2 H acceptors: 2 LogP: 2.29 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)NCCCc1cccc2c1oc(n2)C
  • InChi: 1S/C14H19N3O2/c1-3-15-14(18)16-9-5-7-11-6-4-8-12-13(11)19-10(2)17-12/h4,6,8H,3,5,7,9H2,1-2H3,(H2,15,16,18)
  • InChiKey: MSFFCLJRXCWDHD-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 1B Starlite/ChEMBL References
Homo sapiens melatonin receptor 1A 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
Echinococcus multilocularis protein phosphatase 1b 0.0081 0.3112 0.3112
Toxoplasma gondii protein phosphatase 2C domain-containing protein 0.001 0 0.5
Trypanosoma cruzi protein phosphatase 2C, putative 0.001 0 0.5
Loa Loa (eye worm) protein phosphatase 2C containing protein 0.0081 0.3112 0.3112
Giardia lamblia Ser/Thr phosphatase 2C, putative 0.001 0 0.5
Leishmania major protein phosphatase 2C, putative 0.001 0 0.5
Toxoplasma gondii protein phosphatase 2C domain-containing protein 0.001 0 0.5
Onchocerca volvulus 0.0048 0.1672 1
Schistosoma mansoni survival motor neuron protein 0.0048 0.1672 0.5374
Trypanosoma cruzi protein phosphatase 2C-like, putative 0.001 0 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0237 1 1
Plasmodium vivax protein phosphatase PPM2, putative 0.001 0 0.5
Plasmodium falciparum protein phosphatase PPM2 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0237 1 1
Leishmania major protein phosphatase 2C-like protein 0.001 0 0.5
Trypanosoma brucei protein phosphatase 2C, putative 0.001 0 0.5
Echinococcus multilocularis protein phosphatase 1b 0.0071 0.266 0.266
Schistosoma mansoni protein phosphatase 2C 0.0071 0.266 0.8547
Trypanosoma brucei protein phosphatase 2C, putative 0.001 0 0.5
Schistosoma mansoni protein phosphatase 2C 0.0071 0.266 0.8547
Echinococcus granulosus protein phosphatase 1b 0.0071 0.266 0.266
Giardia lamblia Phosphatase 0.001 0 0.5
Trichomonas vaginalis protein phosphatase type 2C, putative 0.001 0 0.5
Echinococcus granulosus protein phosphatase 1b 0.0081 0.3112 0.3112
Echinococcus multilocularis survival motor neuron protein 1 0.0237 1 1
Schistosoma mansoni protein phosphatase 2C 0.0081 0.3112 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.1672 0.1672
Brugia malayi Protein phosphatase 2C containing protein 0.0081 0.3112 0.3112
Schistosoma mansoni hypothetical protein 0.0048 0.1672 0.5374
Entamoeba histolytica protein phosphatase, putative 0.001 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 26 nM Binding affinity against human Melatonin receptor type 1B by using 2-[125I]-iodomelatonin as radioligand ChEMBL. 15203165
Ki (binding) = 26 nM Binding affinity against human Melatonin receptor type 1B by using 2-[125I]-iodomelatonin as radioligand ChEMBL. 15203165
Ki (binding) = 50 nM Binding affinity against human Melatonin receptor type 1A by using 2-[125I]-iodomelatonin as radioligand ChEMBL. 15203165
Ki (binding) = 50 nM Binding affinity against human Melatonin receptor type 1A by using 2-[125I]-iodomelatonin as radioligand ChEMBL. 15203165
Ratio (binding) = 0.52 Ratio of binding of melatonin 2 receptor (MT2) to melatonin 1 receptor (MT1) ChEMBL. 15203165
Ratio (binding) = 0.52 Ratio of binding of melatonin 2 receptor (MT2) to melatonin 1 receptor (MT1) ChEMBL. 15203165

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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