Detailed information for compound 1428001

Basic information

Technical information
  • TDR Targets ID: 1428001
  • Name: (3aR,5aS,8R,9S,9aR,9bS)-8,9-dihydroxy-2-[3-(p henoxy)phenyl]-4,5,5a,7,8,9,9a,9b-octahydro-3 aH-benzo[e]isoindole-1,3,6-trione
  • MW: 421.443 | Formula: C24H23NO6
  • H donors: 2 H acceptors: 5 LogP: 1.3 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1CC(=O)[C@@H]2[C@@H]([C@@H]1O)[C@H]1[C@@H](CC2)C(=O)N(C1=O)c1cccc(c1)Oc1ccccc1
  • InChi: 1S/C24H23NO6/c26-18-12-19(27)22(28)20-16(18)9-10-17-21(20)24(30)25(23(17)29)13-5-4-8-15(11-13)31-14-6-2-1-3-7-14/h1-8,11,16-17,19-22,27-28H,9-10,12H2/t16-,17-,19-,20-,21-,22-/m1/s1
  • InChiKey: PHEAPBDBIJTIRT-FLCGDVNSSA-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 thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0101 0.1604 1
Trypanosoma cruzi ubiquitin hydrolase, putative 0.0101 0.1604 1
Plasmodium vivax ubiquitin carboxyl-terminal hydrolase family 2, putative 0.0069 0.0846 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.2785 0.8764
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.0291 0.1815
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0065 0.0758 0.4726
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase 0.0102 0.1614 0.104
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.307 1
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase 0.0461 1 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0065 0.0758 0.4726
Schistosoma mansoni hypothetical protein 0.0152 0.2785 0.8045
Plasmodium falciparum ubiquitin carboxyl-terminal hydrolase, putative 0.0033 0 0.5
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.0291 0.1815
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 7 0.0102 0.1614 0.3675
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.0291 0.1815
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0086 0.0535
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0101 0.1604 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0065 0.0758 0.4726
Trichomonas vaginalis ubiquitin specific protease, putative 0.0041 0.0203 0.1267
Schistosoma mansoni thyroid hormone receptor 0.0164 0.307 1
Toxoplasma gondii ubiquitin carboxyl-terminal hydrolase family 2 protein 0.0033 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.307 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 7 0.0102 0.1614 0.4194
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.2785 1
Loa Loa (eye worm) hypothetical protein 0.0453 0.9795 0.9781
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0101 0.1604 0.5

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-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-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-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-cyp2c9 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
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 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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