Detailed information for compound 1517617

Basic information

Technical information
  • TDR Targets ID: 1517617
  • Name: (3aR,5aS,8R,9S,9aR,9bS)-8,9-dihydroxy-2-[(1R) -1-phenylethyl]-4,5,5a,7,8,9,9a,9b-octahydro- 3aH-benzo[e]isoindole-1,3,6-trione
  • MW: 357.4 | Formula: C20H23NO5
  • H donors: 2 H acceptors: 5 LogP: 0.11 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1CC(=O)[C@@H]2[C@@H]([C@@H]1O)[C@@H]1C(=O)N(C(=O)[C@@H]1CC2)[C@@H](c1ccccc1)C
  • InChi: 1S/C20H23NO5/c1-10(11-5-3-2-4-6-11)21-19(25)13-8-7-12-14(22)9-15(23)18(24)16(12)17(13)20(21)26/h2-6,10,12-13,15-18,23-24H,7-9H2,1H3/t10-,12-,13-,15-,16-,17-,18-/m1/s1
  • InChiKey: AZJPXCYIJMUEHQ-JRALGIKKSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Brugia malayi Melibiase family protein 0.0082 0.1201 0.1201
Brugia malayi hypothetical protein 0.0042 0.0396 0.0396
Toxoplasma gondii melibiase subfamily protein 0.0124 0.2029 0.2029
Loa Loa (eye worm) hypothetical protein 0.0514 0.9872 0.9872
Leishmania major protein kinase, putative 0.052 1 1
Giardia lamblia Kinase, CMGC CLK 0.052 1 1
Leishmania major protein kinase, putative 0.052 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.1201 0.1201
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0477 0.913 0.913
Entamoeba histolytica hypothetical protein 0.0477 0.913 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0124 0.2029 0.2029
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0396 0.0396
Entamoeba histolytica hypothetical protein 0.0042 0.0396 0.0434
Echinococcus multilocularis dual specificity protein kinase clk2 0.052 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0477 0.913 0.913
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0082 0.1201 0.1201
Loa Loa (eye worm) hypothetical protein 0.0471 0.9001 0.9001
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.2029 0.2029
Brugia malayi Cytochrome P450 family protein 0.0027 0.0093 0.0093
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0396 0.0396
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.2029 0.2029
Echinococcus granulosus dual specificity protein kinase clk2 0.052 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.052 1 1
Entamoeba histolytica hypothetical protein 0.0042 0.0396 0.0434
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0477 0.913 0.913
Entamoeba histolytica protein kinase domain containing protein 0.0477 0.913 1
Entamoeba histolytica hypothetical protein 0.0042 0.0396 0.0434
Plasmodium falciparum protein serine/threonine kinase-1 0.052 1 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0124 0.2029 0.2029
Schistosoma mansoni serine/threonine protein kinase 0.052 1 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0477 0.913 0.913
Trichomonas vaginalis CMGC family protein kinase 0.052 1 1
Entamoeba histolytica hypothetical protein 0.0042 0.0396 0.0434
Echinococcus granulosus hypothetical protein 0.0514 0.9872 0.9872
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.052 1 1
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.052 1 1
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.052 1 1
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.052 1 1
Schistosoma mansoni hypothetical protein 0.0042 0.0396 0.0396
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0124 0.2029 0.2029
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.1201 0.1201
Echinococcus multilocularis 0.0514 0.9872 0.9872
Echinococcus multilocularis dual specificity 0.0477 0.913 0.913
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0093 0.0093
Entamoeba histolytica protein kinase, putative 0.0477 0.913 1
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.052 1 1
Entamoeba histolytica protein kinase, putative 0.0477 0.913 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.1201 0.1201
Echinococcus granulosus dual specificity 0.0477 0.913 0.913
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.052 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0477 0.913 0.913
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.2029 0.2029
Loa Loa (eye worm) CMGC/CLK protein kinase 0.052 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0396 0.0396
Loa Loa (eye worm) hypothetical protein 0.0471 0.9001 0.9001
Schistosoma mansoni serine/threonine protein kinase 0.052 1 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.2029 0.2029
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0477 0.913 0.913
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0477 0.913 0.913
Plasmodium vivax serine/threonine kinase-1, putative 0.052 1 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active 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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