Detailed information for compound 1965276

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.581 | Formula: C31H29N3O
  • H donors: 1 H acceptors: 2 LogP: 6.12 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1)C)N[C@H](c1ccccn1)C
  • InChi: 1S/C31H29N3O/c1-21-23(3)34(20-24-12-14-26(15-13-24)25-9-5-4-6-10-25)30-17-16-27(19-28(21)30)31(35)33-22(2)29-11-7-8-18-32-29/h4-19,22H,20H2,1-3H3,(H,33,35)/t22-/m0/s1
  • InChiKey: SJULOGRFKVUPKG-QFIPXVFZSA-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
Loa Loa (eye worm) hypothetical protein 0.0024 0.1804 0.1804
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.1243 0.1243
Echinococcus granulosus methionine tRNA synthetase 0.0062 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0021 0.1243 0.1243
Loa Loa (eye worm) hypothetical protein 0.0031 0.3491 0.3491
Giardia lamblia Methionyl-tRNA synthetase 0.0062 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0021 0.1243 0.0918
Schistosoma mansoni methionine-tRNA synthetase 0.0024 0.1804 0.064
Onchocerca volvulus 0.0031 0.3491 0.6082
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0021 0.1243 0.0918
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0021 0.1243 0.1243
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0021 0.1243 0.0918
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0062 1 0.5
Echinococcus multilocularis lamin dm0 0.0031 0.3491 0.3491
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0021 0.1243 0.1243
Brugia malayi Steroid receptor seven-up type 2 0.0021 0.1243 0.0918
Loa Loa (eye worm) intermediate filament protein 0.0031 0.3491 0.3491
Plasmodium falciparum methionine--tRNA ligase 0.0062 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0021 0.1243 0.1243
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0021 0.1243 0.1243
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.1243 0.0918
Chlamydia trachomatis methionine--tRNA ligase 0.0024 0.1804 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0021 0.1243 0.1243
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0062 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.1243 0.1243
Loa Loa (eye worm) hypothetical protein 0.0021 0.1243 0.1243
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0021 0.1243 0.1243
Echinococcus multilocularis FTZ F1 alpha 0.0021 0.1243 0.1243
Loa Loa (eye worm) hypothetical protein 0.0021 0.1243 0.1243
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0021 0.1243 0.0918
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.3491 0.3249
Echinococcus granulosus FTZ F1 alpha 0.0021 0.1243 0.1243
Schistosoma mansoni leucyl-tRNA synthetase 0.0024 0.1804 0.064
Brugia malayi intermediate filament protein 0.0031 0.3491 0.3249
Brugia malayi methionyl-tRNA synthetase 0.0024 0.1804 0.1499
Brugia malayi nuclear receptor NHR-88 0.0021 0.1243 0.0918
Echinococcus multilocularis thyroid hormone receptor alpha 0.0021 0.1243 0.1243
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.1243 0.0918
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.1243 0.1243
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0021 0.1243 0.1243
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0021 0.1243 0.1243
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0021 0.1243 0.0918
Echinococcus granulosus ecdysone induced protein 78C 0.0021 0.1243 0.1243
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0062 1 1
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0062 1 1
Echinococcus multilocularis methionine tRNA synthetase 0.0062 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0021 0.1243 0.1243
Brugia malayi nuclear hormone receptor 0.0021 0.1243 0.0918
Echinococcus multilocularis leucyl tRNA synthetase 0.0024 0.1804 0.1804
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.1243 0.0918
Echinococcus granulosus intermediate filament protein 0.0031 0.3491 0.3491
Echinococcus granulosus lamin dm0 0.0031 0.3491 0.3491
Chlamydia trachomatis leucine--tRNA ligase 0.0024 0.1804 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0021 0.1243 0.1243
Loa Loa (eye worm) hypothetical protein 0.0021 0.1243 0.1243
Brugia malayi protein ZK524.3 0.0024 0.1804 0.1499
Loa Loa (eye worm) hypothetical protein 0.0021 0.1243 0.1243
Treponema pallidum methionyl-tRNA synthetase 0.0024 0.1804 0.5
Leishmania major methionyl-tRNA synthetase, putative 0.0062 1 1
Schistosoma mansoni lamin 0.0031 0.3491 0.2567
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0021 0.1243 0.0918
Loa Loa (eye worm) hypothetical protein 0.0031 0.3368 0.3368
Echinococcus multilocularis lamin 0.0031 0.3491 0.3491
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0021 0.1243 0.1243
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.1243 0.0918
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0062 1 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0021 0.1243 0.1243
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.1243 0.1243
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0024 0.1804 0.1804
Plasmodium vivax methionine--tRNA ligase, putative 0.0062 1 1
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0024 0.1804 0.1804
Echinococcus multilocularis musashi 0.0031 0.3491 0.3491
Treponema pallidum leucyl-tRNA synthetase 0.0024 0.1804 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0021 0.1243 0.1243
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0062 1 0.5
Schistosoma mansoni lamin 0.0031 0.3491 0.2567
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0062 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.1243 0.1243
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0021 0.1243 0.1243
Onchocerca volvulus 0.0031 0.3491 0.6082
Loa Loa (eye worm) hypothetical protein 0.0024 0.1804 0.1804
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.3491 0.3491
Schistosoma mansoni intermediate filament proteins 0.0031 0.3491 0.2567
Loa Loa (eye worm) hypothetical protein 0.0021 0.1243 0.1243
Brugia malayi photoreceptor-specific nuclear receptor 0.0021 0.1243 0.0918
Loa Loa (eye worm) hypothetical protein 0.0021 0.1243 0.1243
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.1243 0.0918
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.1243 0.0918
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0021 0.1243 0.0918
Echinococcus granulosus lamin 0.0031 0.3491 0.3491
Loa Loa (eye worm) tyrosyl-tRNA synthetase 0.0038 0.494 0.494
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0021 0.1243 0.1243
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0024 0.1804 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0021 0.1243 0.1243
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0358 0.0358
Loa Loa (eye worm) hypothetical protein 0.0024 0.1804 0.1804
Schistosoma mansoni methionine-tRNA synthetase 0.0062 1 1
Onchocerca volvulus 0.0038 0.494 1
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0062 1 0.5
Toxoplasma gondii methionyl-tRNA synthetase 0.0062 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0021 0.1243 0.0918
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0021 0.1243 0.1243
Loa Loa (eye worm) hypothetical protein 0.0021 0.1243 0.1243
Brugia malayi ecdysteroid receptor 0.0021 0.1243 0.0918
Brugia malayi steroid hormone receptor 0.0021 0.1243 0.0918

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 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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