Detailed information for compound 1994082

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 558.709 | Formula: C37H38N2O3
  • H donors: 2 H acceptors: 3 LogP: 8.34 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H](c1cccc(c1)C(C)C)NC(=O)c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1C(=O)O)C
  • InChi: 1S/C37H38N2O3/c1-6-34(29-11-9-10-28(20-29)23(2)3)38-36(40)30-18-19-35-33(21-30)24(4)25(5)39(35)22-26-14-16-27(17-15-26)31-12-7-8-13-32(31)37(41)42/h7-21,23,34H,6,22H2,1-5H3,(H,38,40)(H,41,42)/t34-/m0/s1
  • InChiKey: QEJLMMNKULRCIG-UMSFTDKQSA-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 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
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0009 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0009 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0009 1 1
Brugia malayi steroid hormone receptor 0.0009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0009 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0009 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0009 1 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0009 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0009 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0009 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0009 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0009 1 1
Onchocerca volvulus 0.0009 1 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0009 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Schistosoma mansoni thyroid hormone receptor 0.0009 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0009 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0009 1 1
Brugia malayi nuclear receptor NHR-88 0.0009 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0009 1 1
Schistosoma mansoni nuclear hormone receptor 0.0009 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0009 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0009 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0009 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0009 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0009 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0009 1 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0009 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0009 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0009 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0009 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0009 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0009 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0009 1 1
Schistosoma mansoni coup transcription factor 0.0009 1 1
Brugia malayi nuclear hormone receptor 0.0009 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0009 1 1
Echinococcus granulosus FTZ F1 alpha 0.0009 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0009 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0009 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0009 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0009 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0009 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 15 % Transactivation of human PPARgamma in HEK293T cells at 10 uM after 18 hrs by luciferase reporter gene assay ChEMBL. 26396687
EC50 (binding) = 100 nM Transactivation of human PPARgamma in HEK293T cells after 18 hrs by luciferase reporter gene assay ChEMBL. 26396687
IC50 (binding) = 9 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
IC50 (binding) = 9 nM Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe ChEMBL. 26396687
IC50 (binding) = 9 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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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