Detailed information for compound 2001779

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 600.627 | Formula: C35H31F3N2O4
  • H donors: 2 H acceptors: 3 LogP: 7.54 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1[C@@H](NC(=O)c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1C(=O)O)C)C)C(F)(F)F
  • InChi: 1S/C35H31F3N2O4/c1-20-22(3)40(19-23-9-11-24(12-10-23)28-7-5-6-8-29(28)34(42)43)31-16-13-25(17-30(20)31)33(41)39-21(2)27-15-14-26(35(36,37)38)18-32(27)44-4/h5-18,21H,19H2,1-4H3,(H,39,41)(H,42,43)/t21-/m0/s1
  • InChiKey: GKALYOWBMYAKNE-NRFANRHFSA-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 poly (ADP ribose) polymerase 0.0037 0.0276 0.0453
Loa Loa (eye worm) hypothetical protein 0.0062 0.0619 0.0619
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0064 0.0643 0.1053
Brugia malayi WGR domain containing protein 0.012 0.1418 0.1418
Loa Loa (eye worm) hypothetical protein 0.0091 0.1023 0.1023
Echinococcus granulosus biogenic amine 5HT receptor 0.0335 0.438 0.717
Echinococcus multilocularis serotonin receptor 0.0335 0.438 0.717
Onchocerca volvulus 0.005 0.0454 0.0743
Echinococcus granulosus poly (ADP ribose) polymerase 0.0019 0.0019 0.0032
Echinococcus granulosus poly (ADP ribose) polymerase 0.0019 0.0019 0.0032
Loa Loa (eye worm) hypothetical protein 0.0066 0.0672 0.0672
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0057 0.0549 0.0899
Loa Loa (eye worm) hypothetical protein 0.038 0.4995 0.4995
Loa Loa (eye worm) hypothetical protein 0.0743 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0743 1 1
Schistosoma mansoni vesicular acetylcholine transporter 0.046 0.6108 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0066 0.0672 0.11
Brugia malayi vesicular acetylcholine transporter unc-17 0.046 0.6108 0.6108
Echinococcus multilocularis jun protein 0.0064 0.0643 0.1053
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0064 0.0643 0.1053
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0066 0.0672 0.11
Echinococcus granulosus poly (ADP ribose) polymerase 0.0019 0.0019 0.0032
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.046 0.6108 1
Echinococcus granulosus WGR domain containing protein 0.0037 0.0276 0.0453
Loa Loa (eye worm) hypothetical protein 0.0335 0.438 0.438
Echinococcus multilocularis serotonin receptor 0.0335 0.438 0.717
Schistosoma mansoni hypothetical protein 0.0052 0.0478 0.0783
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.012 0.1418 0.2321
Leishmania major C-8 sterol isomerase-like protein 0.0743 1 0.5
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0125 0.1483 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0335 0.438 0.717
Loa Loa (eye worm) hypothetical protein 0.0335 0.438 0.438
Brugia malayi WGR domain containing protein 0.0066 0.0672 0.0672
Echinococcus granulosus jun protein 0.0064 0.0643 0.1053
Echinococcus granulosus vesicular acetylcholine transporter 0.046 0.6108 1
Echinococcus multilocularis poly (ADP ribose) polymerase 0.0028 0.0142 0.0233
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0047 0.0415 0.0415
Brugia malayi bZIP transcription factor family protein 0.0064 0.0643 0.0643
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.046 0.6108 0.6108
Echinococcus granulosus poly ADP ribose polymerase 1 0.012 0.1418 0.2321
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.012 0.1418 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.046 0.6108 1
Schistosoma mansoni jun-related protein 0.0052 0.0478 0.0783
Echinococcus granulosus poly adp ribose polymerase 2 0.0066 0.0672 0.11
Trypanosoma brucei C-8 sterol isomerase, putative 0.0743 1 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.012 0.1418 0.2321
Brugia malayi hypothetical protein 0.005 0.0454 0.0454

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 73 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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