Detailed information for compound 999919

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 635.115 | Formula: C36H34ClF3N2O3
  • H donors: 1 H acceptors: 1 LogP: 8.62 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)Cc1c[nH]c2c1cc(OCCCN(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F)cc2
  • InChi: 1S/C36H34ClF3N2O3/c1-44-34(43)20-28-22-41-33-17-16-29(21-30(28)33)45-19-9-18-42(23-27-14-8-15-32(35(27)37)36(38,39)40)24-31(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-8,10-17,21-22,31,41H,9,18-20,23-24H2,1H3
  • InChiKey: QCPMSPLCIPCOOQ-UHFFFAOYSA-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 nuclear receptor subfamily 1, group H, member 2 Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 1, group H, member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134445 All targets in OG5_134445
Brugia malayi ecdysteroid receptor Get druggable targets OG5_134445 All targets in OG5_134445
Onchocerca volvulus Bile acid receptor homolog Get druggable targets OG5_134445 All targets in OG5_134445
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor nuclear receptor subfamily 1, group H, member 3 387 aa 321 aa 28.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Bile acid receptor homolog 0.0207 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0022 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0022 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0022 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0022 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0022 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0022 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0022 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0022 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0022 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0022 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0022 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0022 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0022 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0022 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0022 0 0.5
Schistosoma mansoni coup transcription factor 0.0022 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0022 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0207 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0022 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0022 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0022 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0022 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0022 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0022 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0022 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0022 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 19 % Agonist activity at LXRalpha by FRET assay relative to GW-3965A ChEMBL. 19167885
Activity (functional) = 36 % Agonist activity at LXRbeta by FRET assay relative to GW-3965A ChEMBL. 19167885
EC50 (functional) Increase in ABCA1 expression in orally dosed C57BL/6J mouse macrophages compound administered twice daily by cholesterol efflux assay ChEMBL. 19167885
EC50 (functional) = 288 nM Agonist activity at LXRbeta by FRET assay ChEMBL. 19167885
EC50 (functional) = 630 nM Agonist activity at LXRalpha by FRET assay ChEMBL. 19167885

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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