Detailed information for compound 1013433

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.423 | Formula: C22H23NO3
  • H donors: 2 H acceptors: 2 LogP: 3.46 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c(CCNC(=O)C)cc(c2)c1ccccc1CO
  • InChi: 1S/C22H23NO3/c1-15(25)23-10-9-17-12-19(21-6-4-3-5-18(21)14-24)11-16-7-8-20(26-2)13-22(16)17/h3-8,11-13,24H,9-10,14H2,1-2H3,(H,23,25)
  • InChiKey: WWCRUUZZXIRALU-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) hypothetical protein 0.0334 0.7748 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0334 0.7748 1
Loa Loa (eye worm) hypothetical protein 0.0228 0.4267 0.5371
Schistosoma mansoni hypothetical protein 0.0106 0.0227 0.0227
Schistosoma mansoni microtubule-associated protein tau 0.0403 1 1
Echinococcus granulosus kinesin family 1 0.0206 0.352 0.352
Loa Loa (eye worm) transcription factor SMAD2 0.0184 0.2788 0.3406
Schistosoma mansoni hypothetical protein 0.0179 0.264 0.264
Schistosoma mansoni hypothetical protein 0.0228 0.4267 0.4267
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0106 0.0227 0.0227
Echinococcus multilocularis GPCR, family 2 0.0106 0.0227 0.0227
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0106 0.0227 0.0227
Brugia malayi latrophilin 2 splice variant baaae 0.0228 0.4267 0.5371
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0106 0.0227 0.0227
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0334 0.7748 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0106 0.0227 0.0227
Loa Loa (eye worm) MH2 domain-containing protein 0.0184 0.2788 0.3406
Echinococcus multilocularis kinesin family 1 0.0206 0.352 0.352
Schistosoma mansoni hypothetical protein 0.0106 0.0227 0.0227
Echinococcus multilocularis microtubule associated protein 2 0.0403 1 1
Brugia malayi MH2 domain containing protein 0.0184 0.2788 0.3406
Echinococcus granulosus GPCR family 2 0.0106 0.0227 0.0227
Schistosoma mansoni hypothetical protein 0.0106 0.0227 0.0227
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0334 0.7748 1
Schistosoma mansoni hypothetical protein 0.0106 0.0227 0.0227

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.86 nM Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells ChEMBL. 18778943
Ki (binding) = 5.9 nM Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK293 cells ChEMBL. 18778943

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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