Detailed information for compound 2001793

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 585.735 | Formula: C38H39N3O3
  • H donors: 1 H acceptors: 2 LogP: 7.65 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[C@@H]([C@@H]1CCCN1C(=O)OCc1ccccc1)NC(=O)c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1)C
  • InChi: 1S/C38H39N3O3/c1-26-28(3)41(24-29-16-18-32(19-17-29)31-13-8-5-9-14-31)36-21-20-33(23-34(26)36)37(42)39-27(2)35-15-10-22-40(35)38(43)44-25-30-11-6-4-7-12-30/h4-9,11-14,16-21,23,27,35H,10,15,22,24-25H2,1-3H3,(H,39,42)/t27-,35-/m0/s1
  • InChiKey: ICEONNVZXSKSOT-UXCMTWRGSA-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 peroxisome proliferator-activated receptor gamma 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
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0093 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0093 1 1
Onchocerca volvulus 0.0073 0.725 1
Schistosoma mansoni jun-related protein 0.0075 0.7601 1
Brugia malayi hypothetical protein 0.0073 0.725 0.725
Schistosoma mansoni hypothetical protein 0.0075 0.7601 1
Echinococcus granulosus jun protein 0.0093 1 1
Echinococcus multilocularis jun protein 0.0093 1 1
Loa Loa (eye worm) hypothetical protein 0.009 0.9649 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 118 nM BindingDB_Patents: Lanthascreen Competitive Binding Assay. The assay was performed according to manufacturer protocol. A mixture of nM GST-PPARG-LBD, 5 nM Tb-GST-antibody, 5 nM Fluormone Pan-PPAR Green, and serial dilutions of the experimental compound, beginning at 10 µM downwards, was added to wells of black 384-well low-volume plates (Greiner) to a total volume of 18 µL. All dilutions were made in TR-FRET assay buffer C. DMSO at 2% final concentration was used as a no-ligand control. Experiment was performed in triplicate, and incubated for 2 hours in the dark prior to assay read in Perkin Elmer ViewLux ultra HTS microplate reader. FRET signal was measured by excitation at 340 nm and emission at 520 nm for fluorescein and 490 nm for terbium. Fold change over DMSO was calculated using GraphPad Prism Software (La Jolla, Calif.) by calculating 520 nm/490 nm ratio. Graphs were plotted as fold change of FRET signal for compound treatment over DMSO-only control. 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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