Detailed information for compound 2101638

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 571.591 | Formula: C27H20F3N3O4S2
  • H donors: 1 H acceptors: 5 LogP: 5.79 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1cccc(c1)c1nc(sc1Oc1ccccc1C(F)(F)F)NC(=O)Cc1ccc(cc1)S(=O)(=O)CC
  • InChi: 1S/C27H20F3N3O4S2/c1-2-39(35,36)20-12-10-17(11-13-20)15-23(34)32-26-33-24(19-7-5-6-18(14-19)16-31)25(38-26)37-22-9-4-3-8-21(22)27(28,29)30/h3-14H,2,15H2,1H3,(H,32,33,34)
  • InChiKey: UXDXQSCFGRFMJV-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
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL References
Homo sapiens RAR-related orphan receptor C 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
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Schistosoma mansoni thyroid hormone receptor 0.0024 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0024 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0024 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0024 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0024 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0024 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0024 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0024 1 1
Schistosoma mansoni coup transcription factor 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0024 1 1
Onchocerca volvulus 0.0024 1 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0024 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0024 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0024 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0024 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0024 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0024 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0024 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0024 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0024 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0024 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0024 1 1
Schistosoma mansoni nuclear hormone receptor 0.0024 1 1
Echinococcus granulosus FTZ F1 alpha 0.0024 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0024 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0024 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0024 1 1
Brugia malayi nuclear hormone receptor 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0024 1 1
Brugia malayi nuclear receptor NHR-88 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0024 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0024 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0024 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0024 1 1
Brugia malayi steroid hormone receptor 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0024 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0024 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0024 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0024 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0024 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0024 1 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0024 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0024 1 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) < 0.36 ml/min/g Intrinsic clearance in mouse liver microsomes at 0.5 microM by LC/MS/MS analysis ChEMBL. 26277758
IC50 (binding) = 6.6 Inverse agonist activity at RORgammat in mouse Th17 cells assessed as inhibition of IL-17 production after 3 days by ELISA ChEMBL. 26277758
IC50 (binding) = 7.3 Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis ChEMBL. 26277758
IC50 (binding) = 7.9 Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis ChEMBL. 26277758
Imax (binding) = 40 % Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual FRET analysis ChEMBL. 26277758
Imax (binding) = 98 % Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis ChEMBL. 26277758

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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