TDR Targets

Basic information

Technical information

TDR Targets ID: 1828943
Name: 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(5-methy l-1H-indol-3-yl)propan-2-yl]benzenesulfonamid e
MW: 424.48 | Formula: C21H23F3N2O2S
H donors: 2 H acceptors: 2 LogP: 5.61 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc(C)c(c(c1)C)S(=O)(=O)NC(C(F)(F)F)Cc1c[nH]c2c1cc(C)cc2
InChi: 1S/C21H23F3N2O2S/c1-12-5-6-18-17(9-12)16(11-25-18)10-19(21(22,23)24)26-29(27,28)20-14(3)7-13(2)8-15(20)4/h5-9,11,19,25-26H,10H2,1-4H3
InChiKey: UDQPQRQPOLSCKG-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

2,4,6-trimethyl-N-[2,2,2-trifluoro-1-[(5-methyl-1H-indol-3-yl)methyl]ethyl]benzenesulfonamide

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0898	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0096	0.1071
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.0096	0.1071
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0031	0.0898	0.0898
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.0898	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0031	0.0898	0.0898
Schistosoma mansoni	coup transcription factor	0.0031	0.0898	0.0898
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	0.0898	0.0898
Onchocerca volvulus		0.0031	0.0898	1
Echinococcus granulosus	FTZ F1 alpha	0.0031	0.0898	0.0898
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0031	0.0898	0.0898
Brugia malayi	Steroid receptor seven-up type 2	0.0031	0.0898	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0031	0.0898	0.0898
Brugia malayi	nuclear hormone receptor	0.0031	0.0898	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0096	0.1071
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0031	0.0898	0.0898
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0898	1
Echinococcus multilocularis	serine:threonine protein kinase Chk2	0.0194	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0031	0.0898	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	0.0898	0.0898
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0031	0.0898	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0031	0.0898	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0031	0.0898	0.0898
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0016	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0096	0.1071
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0031	0.0898	0.0898
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.0898	1
Onchocerca volvulus	Bile acid receptor homolog	0.0031	0.0898	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0031	0.0898	0.0898
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0031	0.0898	0.0898
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0031	0.0898	1
Loa Loa (eye worm)	steroid hormone receptor	0.0031	0.0898	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0031	0.0898	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0031	0.0898	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0031	0.0898	0.0898
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0031	0.0898	0.0898
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0031	0.0898	0.0898
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0031	0.0898	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0031	0.0898	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0031	0.0898	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0031	0.0898	0.0898
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0016	0.0096	0.1071
Schistosoma mansoni	serine/threonine protein kinase	0.0194	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0016	0.0096	0.0096
Echinococcus multilocularis	ecdysone induced protein 78C	0.0031	0.0898	0.0898
Brugia malayi	steroid hormone receptor	0.0031	0.0898	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0031	0.0898	0.0898
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0031	0.0898	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0031	0.0898	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0031	0.0898	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0031	0.0898	0.0898
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0031	0.0898	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0031	0.0898	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0898	1
Echinococcus multilocularis	FTZ F1 alpha	0.0031	0.0898	0.0898
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0096	0.1071
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.0096	0.1071
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0031	0.0898	0.0898
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0898	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0031	0.0898	0.0898
Brugia malayi	nuclear receptor RXR	0.0016	0.0096	0.1071
Schistosoma mansoni	nuclear hormone receptor	0.0031	0.0898	0.0898
Brugia malayi	hypothetical protein	0.0016	0.0096	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0031	0.0898	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0016	0.0096	0.0096
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0031	0.0898	0.0898
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.0898	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0031	0.0898	0.0898
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0031	0.0898	0.0898
Brugia malayi	ecdysteroid receptor	0.0031	0.0898	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0898	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0096	0.1071
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0031	0.0898	1
Entamoeba histolytica	protein kinase, putative	0.0194	1	0.5
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0016	0.0096	0.0096
Entamoeba histolytica	protein kinase, putative	0.0194	1	0.5
Brugia malayi	hypothetical protein	0.0016	0.0096	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0031	0.0898	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0898	1
Schistosoma mansoni	thyroid hormone receptor	0.0031	0.0898	0.0898
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0031	0.0898	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0898	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0031	0.0898	0.0898
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0031	0.0898	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0031	0.0898	0.0898
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0898	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0031	0.0898	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	0.0194	0.9996	0.9996
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	0.0194	0.9996	0.9996
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0031	0.0898	1
Brugia malayi	nuclear receptor NHR-88	0.0031	0.0898	1
Schistosoma mansoni	thyroid hormone receptor	0.0031	0.0898	0.0898

Activities

Activity type	Activity value	Assay description	Source	Reference
Efficacy (binding)	= 60 %	Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production at 2000 nM after 24 hrs relative to control	ChEMBL.	24215891
IC50 (binding)	= 10 nM	Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay	ChEMBL.	24215891
IC50 (binding)	= 90 nM	Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay	ChEMBL.	24215891
IC50 (binding)	= 210 nM	Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs	ChEMBL.	24215891
IC50 (binding)	= 6000 nM	Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown origin) by fluorescence polarization competitive binding assay	ChEMBL.	24215891

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

ChEMBL: CHEMBL3093446

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1828943