Detailed information for compound 21382

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 274.358 | Formula: C16H22N2O2
  • H donors: 2 H acceptors: 1 LogP: 2.9 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(N2)C(C)C
  • InChi: 1S/C16H22N2O2/c1-9(2)16-18-14-6-4-5-12(15(14)20-16)13-7-11(13)8-17-10(3)19/h4-6,9,11,13,16,18H,7-8H2,1-3H3,(H,17,19)/t11-,13+,16?/m0/s1
  • InChiKey: KYVDHDJATMBERL-OBNKUBODSA-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 matrix metallopeptidase 7 (M10 family) 0.0063 0.0122 0.0122
Echinococcus multilocularis Tolloid protein 1 0.0515 0.301 0.301
Loa Loa (eye worm) hypothetical protein 0.0169 0.0799 0.0799
Giardia lamblia Alanyl dipeptidyl peptidase 0.0169 0.0799 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0169 0.0799 0.0799
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.064 0.3809 0.3271
Toxoplasma gondii prolyl endopeptidase 0.1609 1 1
Loa Loa (eye worm) hypothetical protein 0.1609 1 1
Echinococcus multilocularis prolyl endopeptidase 0.1609 1 1
Trypanosoma brucei prolyl endopeptidase 0.1609 1 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.1609 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0169 0.0799 0.0799
Brugia malayi Fibulin-1 precursor 0.0166 0.0782 0.0782
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0149 0.0675 0.0675
Echinococcus granulosus prolyl endopeptidase 0.1609 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.1609 1 1
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0515 0.301 0.301
Trypanosoma cruzi prolyl endopeptidase 0.1609 1 1
Trypanosoma cruzi oligopeptidase b 0.064 0.3809 0.3809
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0169 0.0799 0.0019
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.064 0.3809 0.3809
Echinococcus granulosus acylamino acid releasing enzyme 0.0169 0.0799 0.0799
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0169 0.0799 0.0799
Loa Loa (eye worm) AStacin protease 0.0322 0.1777 0.1777
Echinococcus granulosus Dipeptidyl peptidase 9 0.0169 0.0799 0.0799
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.1609 1 1
Echinococcus granulosus laminin 0.0166 0.0782 0.0782
Loa Loa (eye worm) hypothetical protein 0.021 0.1061 0.1061
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0149 0.0675 0.0675
Brugia malayi prolyl oligopeptidase family protein 0.0169 0.0799 0.0799
Brugia malayi Calcium binding EGF domain containing protein 0.006 0.0107 0.0107
Onchocerca volvulus 0.0065 0.0134 0.0134
Brugia malayi astacin protease protein 30 0.0065 0.0134 0.0134
Onchocerca volvulus Arrow homolog 0.0149 0.0675 0.0675
Brugia malayi Calcium binding EGF domain containing protein 0.0166 0.0782 0.0782
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0169 0.0799 1
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.064 0.3809 0.3809
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0169 0.0799 0.0799
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0169 0.0799 0.0799
Loa Loa (eye worm) hypothetical protein 0.0065 0.0134 0.0134
Trichomonas vaginalis conserved hypothetical protein 0.0169 0.0799 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0169 0.0799 0.0799
Plasmodium falciparum peptidase, putative 0.0169 0.0799 0.5
Trypanosoma brucei oligopeptidase b 0.064 0.3809 0.3809
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0169 0.0799 0.0799
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0169 0.0799 0.0799
Brugia malayi prolyl oligopeptidase family protein 0.0169 0.0799 0.0799
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.064 0.3809 0.5
Echinococcus multilocularis acylamino acid releasing enzyme 0.0169 0.0799 0.0799
Loa Loa (eye worm) hypothetical protein 0.0149 0.0675 0.0675
Loa Loa (eye worm) DPY-31 protein 0.0065 0.0134 0.0134
Echinococcus multilocularis laminin 0.0166 0.0782 0.0782
Plasmodium vivax hypothetical protein, conserved 0.0169 0.0799 0.5
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0169 0.0799 0.0799
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0166 0.0782 0.0782
Loa Loa (eye worm) hypothetical protein 0.0169 0.0799 0.0799
Onchocerca volvulus Putative cubilin 0.006 0.0107 0.0107
Echinococcus multilocularis fibrillin 1 0.0166 0.0782 0.0782
Loa Loa (eye worm) hypothetical protein 0.006 0.0107 0.0107
Entamoeba histolytica prolyl oligopeptidase family protein 0.0169 0.0799 0.5
Loa Loa (eye worm) hypothetical protein 0.0166 0.0782 0.0782
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.064 0.3809 0.5
Brugia malayi zinc metalloproteinase toh-2 precursor 0.0065 0.0134 0.0134
Schistosoma mansoni egf-like domain protein 0.0149 0.0675 0.0675
Leishmania major oligopeptidase b 0.064 0.3809 0.3271
Entamoeba histolytica prolyl oligopeptidase family protein 0.0169 0.0799 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.0169 0.0799 0.5
Toxoplasma gondii hypothetical protein 0.0169 0.0799 0.0019
Loa Loa (eye worm) hypothetical protein 0.0494 0.2876 0.2876
Loa Loa (eye worm) hypothetical protein 0.0149 0.0675 0.0675
Brugia malayi Zinc metalloproteinase toh-2 precursor 0.0065 0.0134 0.0134
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0169 0.0799 1
Trypanosoma cruzi hypothetical protein, conserved 0.0169 0.0799 0.0799
Loa Loa (eye worm) prolyl oligopeptidase 0.0169 0.0799 0.0799
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0063 0.0122 0.0122
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0169 0.0799 0.0799
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0169 0.0799 0.0799
Brugia malayi prolyl oligopeptidase family protein 0.0169 0.0799 0.0799
Entamoeba histolytica prolyl oligopeptidase family protein 0.0169 0.0799 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0169 0.0799 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0169 0.0799 0.5
Loa Loa (eye worm) zinc metalloproteinase toh-2 0.0065 0.0134 0.0134
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.064 0.3809 0.3809
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0169 0.0799 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0169 0.0799 0.0019
Onchocerca volvulus Prolyl endopeptidase homolog 0.1609 1 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0169 0.0799 0.0799
Echinococcus granulosus Tolloid protein 1 0.0515 0.301 0.301
Trypanosoma cruzi oligopeptidase b 0.064 0.3809 0.3809
Brugia malayi prolyl oligopeptidase family protein 0.0169 0.0799 0.0799
Brugia malayi Nematode astacin protease protein 30 0.0065 0.0134 0.0134
Brugia malayi Nematode astacin protease protein 30 0.0065 0.0134 0.0134
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.1441 0.8922 1
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0515 0.301 0.301
Loa Loa (eye worm) prolyl oligopeptidase 0.0169 0.0799 0.0799
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0169 0.0799 0.0799
Trypanosoma brucei prolyl oligopeptidase, putative 0.064 0.3809 0.3809
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0169 0.0799 0.0799

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.2 nM Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B ChEMBL. 14980664
Ki (binding) = 1.2 nM Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B ChEMBL. 14980664
Ki (binding) = 5.1 nM Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A ChEMBL. 14980664
Ki (binding) = 5.1 nM Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A ChEMBL. 14980664
Ratio (binding) = 0.2 Selectivity ratio of Ki for MT1 melatonin receptor to that of MT2 melatonin receptor ChEMBL. 14980664
Ratio (binding) = 0.2 Selectivity ratio of Ki for MT1 melatonin receptor to that of MT2 melatonin receptor ChEMBL. 14980664

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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