TDR Targets

Basic information

Technical information

TDR Targets ID: 113143
Name: N-[3-[benzyl-[(2,4-difluorophenyl)methyl]amin o]-2-methylphenyl]methanesulfonamide
MW: 416.484 | Formula: C22H22F2N2O2S
H donors: 1 H acceptors: 2 LogP: 4.56 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(c(c1)F)CN(c1cccc(c1C)NS(=O)(=O)C)Cc1ccccc1
InChi: 1S/C22H22F2N2O2S/c1-16-21(25-29(2,27)28)9-6-10-22(16)26(14-17-7-4-3-5-8-17)15-18-11-12-19(23)13-20(18)24/h3-13,25H,14-15H2,1-2H3
InChiKey: PUPSMRYNKVZVOY-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

N-[3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-methyl-phenyl]methanesulfonamide
N-[3-[(2,4-difluorophenyl)methyl-(phenylmethyl)amino]-2-methyl-phenyl]methanesulfonamide
N-[3-[benzyl-(2,4-difluorobenzyl)amino]-2-methyl-phenyl]methanesulfonamide
N-[3-[(2,4-difluorophenyl)methyl-(phenylmethyl)amino]-2-methylphenyl]methanesulfonamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1555	0.1565
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1555	0.1555
Brugia malayi	hypothetical protein	0.0028	0.0704	0.1527
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0018	0.0314	0.0469
Loa Loa (eye worm)	blistered cuticle protein 3	0.0093	0.3134	0.6803
Brugia malayi	Animal haem peroxidase family protein	0.0093	0.3134	0.6803
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0314	0.0316
Echinococcus granulosus	geminin	0.0188	0.6682	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1555	0.2327
Onchocerca volvulus	Peroxidase homolog	0.0093	0.3134	1
Onchocerca volvulus		0.0093	0.3134	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0013	0.0127	0.0191
Entamoeba histolytica	hypothetical protein	0.004	0.115	0.5
Schistosoma mansoni	peroxidasin	0.0093	0.3134	0.3134
Entamoeba histolytica	hypothetical protein	0.004	0.115	0.5
Loa Loa (eye worm)	hypothetical protein	0.0093	0.3134	0.6803
Onchocerca volvulus	Peroxidase homolog	0.0093	0.3134	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1555	0.2327
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.115	0.1721
Loa Loa (eye worm)	hypothetical protein	0.0093	0.3134	0.6803
Echinococcus multilocularis	geminin	0.0188	0.6682	0.6727
Brugia malayi	MH2 domain containing protein	0.0133	0.4607	1
Echinococcus multilocularis	conserved hypothetical protein	0.0276	0.9933	1
Echinococcus granulosus	peroxidasin	0.0093	0.3134	0.469
Entamoeba histolytica	hypothetical protein	0.004	0.115	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0314	0.0316
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0013	0.0127	0.0128
Onchocerca volvulus		0.0093	0.3134	1
Onchocerca volvulus	Dual oxidase homolog	0.0093	0.3134	1
Brugia malayi	hypothetical protein	0.004	0.115	0.2496
Loa Loa (eye worm)	hypothetical protein	0.0093	0.3134	0.6803
Loa Loa (eye worm)	hypothetical protein	0.0093	0.3134	0.6803
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0018	0.0314	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0704	0.1527
Brugia malayi	Peroxidasin	0.0093	0.3134	0.6803
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1555	0.1555
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0704	1
Echinococcus multilocularis	peroxidasin	0.0093	0.3134	0.3155
Onchocerca volvulus	Peroxidasin homolog	0.0093	0.3134	1
Onchocerca volvulus	Chorion peroxidase homolog	0.0093	0.3134	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0133	0.4607	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0133	0.4607	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0018	0.0314	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.115	0.115
Loa Loa (eye worm)	hypothetical protein	0.0093	0.3134	0.6803
Schistosoma mansoni	hypothetical protein	0.0188	0.6682	0.6682
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1555	0.1565
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0704	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.115	0.1158
Brugia malayi	Animal haem peroxidase family protein	0.0093	0.3134	0.6803
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0704	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.3134	0.6803
Brugia malayi	Animal haem peroxidase family protein	0.0093	0.3134	0.6803
Onchocerca volvulus		0.0093	0.3134	1
Schistosoma mansoni	hypothetical protein	0.0188	0.6682	0.6682
Loa Loa (eye worm)	hypothetical protein	0.0093	0.3134	0.6803
Loa Loa (eye worm)	animal heme peroxidase	0.0093	0.3134	0.6803
Brugia malayi	Animal haem peroxidase family protein	0.0093	0.3134	0.6803
Brugia malayi	Isocitrate dehydrogenase	0.0018	0.0314	0.0681
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1555	0.1555
Echinococcus multilocularis	conserved hypothetical protein	0.0276	0.9933	1
Loa Loa (eye worm)	animal heme peroxidase	0.0093	0.3134	0.6803
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0314	0.0316
Schistosoma mansoni	hypothetical protein	0.0013	0.0127	0.0127
Brugia malayi	isocitrate dehydrogenase	0.0018	0.0314	0.0681
Onchocerca volvulus	Peroxidasin homolog	0.0093	0.3134	1
Entamoeba histolytica	hypothetical protein	0.004	0.115	0.5
Loa Loa (eye worm)	hypothetical protein	0.0093	0.3134	0.6803
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.0704	1
Brugia malayi	hypothetical protein	0.0093	0.3134	0.6803
Loa Loa (eye worm)	animal heme peroxidase	0.0093	0.3134	0.6803
Toxoplasma gondii	LsmAD domain-containing protein	0.0028	0.0704	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0704	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.1555	0.3375
Brugia malayi	hypothetical protein	0.0018	0.0333	0.0723
Schistosoma mansoni	hypothetical protein	0.004	0.115	0.115
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0018	0.0314	0.0314
Brugia malayi	Blistered cuticle protein 3	0.0093	0.3134	0.6803
Loa Loa (eye worm)	hypothetical protein	0.0093	0.3134	0.6803
Brugia malayi	Animal haem peroxidase family protein	0.0093	0.3134	0.6803
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0018	0.0314	0.0681
Loa Loa (eye worm)	hypothetical protein	0.0093	0.3134	0.6803
Trypanosoma brucei	PAB1-binding protein , putative	0.0028	0.0704	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.1555	0.3375
Loa Loa (eye worm)	animal heme peroxidase	0.0093	0.3134	0.6803
Schistosoma mansoni	peroxidasin	0.0093	0.3134	0.3134
Loa Loa (eye worm)	hypothetical protein	0.0093	0.3134	0.6803
Leishmania major	hypothetical protein, conserved	0.0028	0.0704	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.3134	0.6803
Loa Loa (eye worm)	hypothetical protein	0.0093	0.3134	0.6803
Echinococcus multilocularis	isocitrate dehydrogenase	0.0018	0.0314	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0093	0.3134	0.6803

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 15 nM	Binding affinity against human Glucocorticoid receptor (GR) using [3H]-dexamethasone as radioligand	ChEMBL.	15081010
IC50 (binding)	= 15 nM	Inhibition of [3H]-dexamethasone binding to human glucocorticoid receptor	ChEMBL.	15261266
IC50 (binding)	= 15 nM	Binding affinity against human Glucocorticoid receptor (GR) using [3H]-dexamethasone as radioligand	ChEMBL.	15081010
IC50 (binding)	= 15 nM	Inhibition of [3H]-dexamethasone binding to human glucocorticoid receptor	ChEMBL.	15261266
IC50 (functional)	= 100 nM	Functional activity towards human Glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase	ChEMBL.	15081010
IC50 (functional)	= 100 nM	Inhibition of glucocorticoid receptor dexamethasone response in reporter gene assay	ChEMBL.	15261266
IC50 (functional)	= 100 nM	Functional activity towards human Glucocorticoid receptor in genetically engineered cell line containing glucocorticoid response element and reporter gene encoding a secreted form of alkaline phosphatase	ChEMBL.	15081010
IC50 (functional)	= 100 nM	Inhibition of glucocorticoid receptor dexamethasone response in reporter gene assay	ChEMBL.	15261266

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: CHEMBL68083
PubChem: 18512170

Bibliographic References

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 113143