Detailed information for compound 2110475

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 499.15 | Formula: C21H24F3N5O4S
  • H donors: 1 H acceptors: 6 LogP: 2.32 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 0
  • SMILES: OCc1cc2nc3n(c2cc1S(=O)(=O)C)CCN([C@H]3C(C)C)c1ncc(c(n1)OC)C(F)(F)F
  • InChi: InChI=1S/C21H24F3N5O4S/c1-11(2)17-18-26-14-7-12(10-30)16(34(4,31)32)8-15(14)28(18)5-6-29(17)20-25-9-13(21(22,23)24)19(27-20)33-3/h7-9,11,17,30H,5-6,10H2,1-4H3/t17-/m0/s1
  • InChiKey: BGDPLINROWYUAR-KRWDZBQOSA-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 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni coup transcription factor 0.0022 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0022 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0022 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0412 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0207 0.475 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0022 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0022 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0022 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0022 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0022 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0022 0 0.5
Brugia malayi ecdysteroid receptor 0.0207 0.475 1
Schistosoma mansoni nuclear hormone receptor 0.0022 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0022 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0207 0.475 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 8 nM BindingDB_Patents: Radioligand Binding Assay. Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligand binding domain (LBD) in the presence of radiolabeled LXR ligand [3H]TO901317. The amount of the LXR-LBD that complexed with [3H]T0901317 was measured by scintillation proximity assay (SPA) employing non-specific binding of LXR-LBD to poly-lysine coated Yttrium silicate beads. Partially purified LXR alpha or beta LBD protein (15-45 nM) was incubated at rt for 30 min with 15 nM [3H]T0901317 (25-40 Ci/mmol) and different concentrations of test compounds in 80 uL of phosphate buffered saline (PBS) buffer containing 2.5% DMSO, 1% glycerol, 2 mM EDTA, 2 mM CHAPS and 5 mM DTT in 96-well plates. Poly-lysine SPA beads (50 ug) were added to each well and the total volume was adjusted to 120 uL. The plates were shaken on an orbital shaker for 20 min and then allowed to settle for 10 more minutes at room temperature. 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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