Detailed information for compound 1580172

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 506.537 | Formula: C25H25F3N2O4S
  • H donors: 2 H acceptors: 4 LogP: 4.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccc2c(c1)cc([nH]2)CC(C(F)(F)F)(CC(c1cc(cc2c1OCC2)S(=O)(=O)C)(C)C)O
  • InChi: 1S/C25H25F3N2O4S/c1-23(2,20-11-19(35(3,32)33)10-16-6-7-34-22(16)20)14-24(31,25(26,27)28)12-18-9-17-8-15(13-29)4-5-21(17)30-18/h4-5,8-11,30-31H,6-7,12,14H2,1-3H3
  • InChiKey: PTSVXOMDYDMATJ-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 3, group C, member 2 Starlite/ChEMBL References
Homo sapiens progesterone receptor Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0031 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0031 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0031 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0031 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0031 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0031 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0031 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0031 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0031 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0031 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0031 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0031 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0031 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0031 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0031 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0031 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0031 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0031 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0031 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0031 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0031 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0031 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0031 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0031 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0031 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0031 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0031 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0031 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0031 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0031 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0031 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0031 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0031 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0031 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0031 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0031 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0031 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0031 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0031 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0031 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0031 0.5 0.5
Onchocerca volvulus 0.0031 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0031 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0031 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0031 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0031 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.5 0.5
Brugia malayi steroid hormone receptor 0.0031 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0031 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0031 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0031 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0031 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0031 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 80 nM Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA ChEMBL. 21963986
EC50 (functional) > 2000 nM Agonist activity at glucocorticoid receptor in human HeLa cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity ChEMBL. 21963986
ED50 (functional) < 10 mg kg-1 Antiinflammatory activity in po dosed mouse plasma assessed as inhibition of LPS-induced TNFalpha production administered 1 hr before LPS challenge measured after 1 hr ChEMBL. 21963986
Efficacy (functional) = 4 % Agonist activity at glucocorticoid receptor in human HeLa cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity relative to Dexamethasone ChEMBL. 21963986
Efficacy (binding) = 63 % Transactivation activity of glucocorticoid receptor in HFF assessed as induction of aromatase activity by measuring beta-estradiol activity after 18 to 24 hrs by ELISA relative to Dexamethasone ChEMBL. 21963986
Efficacy (functional) = 85 % Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs relative to Dexamethasone ChEMBL. 21963986
IC50 (binding) = 5 nM Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay ChEMBL. 21963986
IC50 (functional) = 49 nM Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs ChEMBL. 21963986
IC50 (binding) = 1450 nM Displacement of tetramethylrhodamine-labeled Dexamethasone from human recombinant mineralocorticoid receptor expressed in baculovirus infected insect cells by fluorescence polarization assay ChEMBL. 21963986
IC50 (binding) > 2000 nM Displacement of tetramethylrhodamine-labeled RU-486 from human recombinant progesterone receptor expressed in baculovirus infected insect cells by fluorescence polarization assay ChEMBL. 21963986
Inhibition (functional) = 77 % Antiinflammatory activity in mouse plasma assessed as inhibition of LPS-induced TNFalpha production at 10 mg/kg, po administered 1 hr before LPS challenge measured after 1 hr ChEMBL. 21963986

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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