Detailed information for compound 987586

Basic information

Technical information
  • TDR Targets ID: 987586
  • Name: (3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-di(phenyl)a zetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofur an-1,3-dione
  • MW: 373.401 | Formula: C23H19NO4
  • H donors: 0 H acceptors: 3 LogP: 2.88 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1OC(=O)[C@@H]2[C@H]1[C@@H](C=CC2)[C@H]1C(=O)N([C@@H]1c1ccccc1)c1ccccc1
  • InChi: 1S/C23H19NO4/c25-21-19(16-12-7-13-17-18(16)23(27)28-22(17)26)20(14-8-3-1-4-9-14)24(21)15-10-5-2-6-11-15/h1-12,16-20H,13H2/t16-,17+,18-,19-,20-/m1/s1
  • InChiKey: WALXIPUAMKQNIH-USYVTKNRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-di(phenyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione
  • (3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-di(phenyl)-3-azetidinyl]-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione
  • (3aR,4S,7aS)-4-[(3R,4S)-2-keto-1,4-di(phenyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisobenzofuran-1,3-quinone

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Pyruvate kinase 0.0032 0.7348 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0032 0.7348 0.5
Schistosoma mansoni pyruvate kinase 0.0032 0.7348 0.7348
Echinococcus granulosus pyruvate kinase 0.0032 0.7348 0.7348
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Brugia malayi Blistered cuticle protein 3 0.0038 1 1
Toxoplasma gondii pyruvate kinase PyK1 0.0032 0.7348 1
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Onchocerca volvulus 0.0038 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0038 1 1
Echinococcus granulosus pyruvate kinase 0.0032 0.7348 0.7348
Brugia malayi Animal haem peroxidase family protein 0.0038 1 1
Loa Loa (eye worm) pyruvate kinase 0.0032 0.7348 0.6326
Loa Loa (eye worm) pyruvate kinase 0.0032 0.7348 0.6326
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0032 0.7348 0.5
Trichomonas vaginalis pyruvate kinase, putative 0.0032 0.7348 0.5
Schistosoma mansoni peroxidasin 0.0038 1 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0032 0.7348 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Leishmania major pyruvate kinase 0.0032 0.7348 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Schistosoma mansoni pyruvate kinase 0.0032 0.7348 0.7348
Loa Loa (eye worm) animal heme peroxidase 0.0038 1 1
Echinococcus granulosus peroxidasin 0.0038 1 1
Echinococcus multilocularis pyruvate kinase 0.0032 0.7348 0.7348
Onchocerca volvulus Peroxidasin homolog 0.0038 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.7348 0.6326
Brugia malayi Animal haem peroxidase family protein 0.0038 1 1
Onchocerca volvulus 0.0038 1 1
Mycobacterium ulcerans pyruvate kinase 0.0032 0.7348 0.5
Trypanosoma brucei pyruvate kinase 1 0.0032 0.7348 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0038 1 1
Plasmodium vivax pyruvate kinase, putative 0.0032 0.7348 1
Loa Loa (eye worm) animal heme peroxidase 0.0038 1 1
Leishmania major pyruvate kinase 0.0032 0.7348 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Trypanosoma brucei pyruvate kinase 1, putative 0.0032 0.7348 0.5
Onchocerca volvulus 0.0038 1 1
Onchocerca volvulus Peroxidase homolog 0.0038 1 1
Echinococcus multilocularis pyruvate kinase 0.0032 0.7348 0.7348
Chlamydia trachomatis pyruvate kinase 0.0032 0.7348 0.5
Brugia malayi Animal haem peroxidase family protein 0.0038 1 1
Loa Loa (eye worm) pyruvate kinase 0.0032 0.7348 0.6326
Echinococcus multilocularis peroxidasin 0.0038 1 1
Brugia malayi Animal haem peroxidase family protein 0.0038 1 1
Onchocerca volvulus Dual oxidase homolog 0.0038 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Onchocerca volvulus Peroxidasin homolog 0.0038 1 1
Schistosoma mansoni peroxidasin 0.0038 1 1
Brugia malayi Animal haem peroxidase family protein 0.0038 1 1
Brugia malayi Peroxidasin 0.0038 1 1
Echinococcus multilocularis pyruvate kinase 0.0026 0.4167 0.4167
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.0032 0.7348 0.5
Plasmodium falciparum pyruvate kinase 0.0032 0.7348 1
Onchocerca volvulus Peroxidase homolog 0.0038 1 1
Entamoeba histolytica pyruvate kinase, putative 0.0023 0.278 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0038 1 1
Trichomonas vaginalis pyruvate kinase, putative 0.0032 0.7348 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0038 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antidepressant activity against dark-induced depression in Albino Swiss mouse assessed as decrease in immobility period at 15 mg/kg, ip once daily for 4 days and 30 mins before test on day 5 by forced swimming test ChEMBL. 18835165
Activity (functional) Antidepressant activity against dark-induced depression in Albino Swiss mouse assessed as decrease in immobility period at 30 mg/kg, ip once daily for 4 days and 30 mins before test on day 5 by forced swimming test ChEMBL. 18835165
Activity (functional) Antidepressant activity against dark-induced depression in Albino Swiss mouse assessed as increase in brain serotonin level at 15 mg/kg, ip once daily for 4 days and 30 mins before test on day 5 ChEMBL. 18835165

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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