Detailed information for compound 1991290

Basic information

Technical information
  • TDR Targets ID: 1991290
  • Name: N-[2-[(8S)-2-methyl-7,8-dihydro-6H-cyclopenta [g][1,3]benzoxazol-8-yl]ethyl]propanamide
  • MW: 272.342 | Formula: C16H20N2O2
  • H donors: 1 H acceptors: 2 LogP: 2.93 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)NCC[C@@H]1CCc2c1c1oc(nc1cc2)C
  • InChi: 1S/C16H20N2O2/c1-3-14(19)17-9-8-12-5-4-11-6-7-13-16(15(11)12)20-10(2)18-13/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,19)/t12-/m0/s1
  • InChiKey: JROBZLKCLLSHNV-LBPRGKRZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[(8S)-2-methyl-7,8-dihydro-6H-cyclopenta[g][1,3]benzoxazol-8-yl]ethyl]propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens melatonin receptor 1B Starlite/ChEMBL No references
Homo sapiens melatonin receptor 1A Starlite/ChEMBL No 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0 0.5
Trichomonas vaginalis ap endonuclease, putative 0.002 0 0.5
Toxoplasma gondii exonuclease III APE 0.002 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0 0.5
Entamoeba histolytica hypothetical protein 0.0078 0.3564 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0078 0.3564 0.3564
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0 0.5
Schistosoma mansoni hypothetical protein 0.0078 0.3564 0.3564
Schistosoma mansoni transcription factor LCR-F1 0.0078 0.3564 0.3564
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Schistosoma mansoni hypothetical protein 0.0185 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0 0.5
Echinococcus multilocularis geminin 0.0185 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0 0.5
Brugia malayi hypothetical protein 0.0078 0.3564 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0078 0.3564 0.3564
Schistosoma mansoni hypothetical protein 0.0185 1 1
Trichomonas vaginalis ap endonuclease, putative 0.002 0 0.5
Entamoeba histolytica hypothetical protein 0.0078 0.3564 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Entamoeba histolytica hypothetical protein 0.0078 0.3564 1
Entamoeba histolytica hypothetical protein 0.0078 0.3564 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.03 nM Binding Assay BINDINGDB. No reference
IC50 (binding) = 0.049 nM BindingDB_Patents: Binding Assay. Binding assay using melatonin receptors 1 or 2. ChEMBL. No reference

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

No literature references available for this target.

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