Detailed information for compound 460947

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.423 | Formula: C22H23NO3
  • H donors: 1 H acceptors: 1 LogP: 4.43 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c1cc(O)c(cc1c1c2C[C@H]2CCCN2C1)OC
  • InChi: 1S/C22H23NO3/c1-25-14-5-6-15-16-8-13-4-3-7-23(13)12-20(16)19-11-22(26-2)21(24)10-18(19)17(15)9-14/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3/t13-/m1/s1
  • InChiKey: DACRWRGHESRUQW-CYBMUJFWSA-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 jun proto-oncogene Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus Basic leucine zipper bZIP transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131442 All targets in OG5_131442
Brugia malayi bZIP transcription factor family protein Get druggable targets OG5_131442 All targets in OG5_131442
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
Echinococcus multilocularis jun protein 0.0101 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0099 0.8724 0.5
Onchocerca volvulus 0.008 0 0.5
Schistosoma mansoni hypothetical protein 0.0082 0.1276 0.5
Echinococcus granulosus jun protein 0.0101 1 0.5
Schistosoma mansoni jun-related protein 0.0082 0.1276 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0101 1 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0101 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Antitumor activity against HepG2 cells xenografted nude mouse at 9 mg/kg, ip twice per day on every third day for four cycles ChEMBL. 17531481
Activity (functional) 0 Down regulation of cyclin D1 expression in HepG2 cells ChEMBL. 17531481
GI50 (functional) = 11 nM Cytotoxicity against PANC1 cells ChEMBL. 17531481
GI50 (functional) = 11 nM Cytotoxicity against PANC1 cells ChEMBL. 17531481
GI50 (functional) = 13 nM Cytotoxicity against HepG2 cells ChEMBL. 17531481
GI50 (functional) = 13 nM Cytotoxicity against HepG2 cells ChEMBL. 17531481
IC50 (binding) = 11 nM Inhibition of NFkappaB-mediated gene transcription in HepG2 cells by luciferase reporter gene assay ChEMBL. 17531481
IC50 (binding) = 68 nM Inhibition of AP1-mediated gene transcription in HepG2 cells by luciferase reporter gene assay ChEMBL. 17531481
IC50 (binding) = 68 nM Inhibition of AP1-mediated gene transcription in HepG2 cells by luciferase reporter gene assay ChEMBL. 17531481
IC50 (binding) = 135 nM Inhibition of CRE-mediated gene transcription in HepG2 cells by luciferase reporter gene assay ChEMBL. 17531481

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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