TDR Targets

Basic information

Technical information

TDR Targets ID: 80452
Name: 4-[4,5-difluoro-2-(5-methylpyridin-2-yl)pheny l]benzenesulfonamide
MW: 360.378 | Formula: C18H14F2N2O2S
H donors: 1 H acceptors: 3 LogP: 3.27 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(nc1)c1cc(F)c(cc1c1ccc(cc1)S(=O)(=O)N)F
InChi: 1S/C18H14F2N2O2S/c1-11-2-7-18(22-10-11)15-9-17(20)16(19)8-14(15)12-3-5-13(6-4-12)25(21,23)24/h2-10H,1H3,(H2,21,23,24)
InChiKey: ABFBGNCEKVSSJD-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

4-[4,5-difluoro-2-(5-methyl-2-pyridyl)phenyl]benzenesulfonamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase)	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
Leishmania major	DNA polymerase kappa, putative	0.0022	0.0367	0.0636
Trypanosoma brucei	unspecified product	0.0048	0.1956	0.2858
Schistosoma mansoni	cation-transporting atpase worm	0.0017	0.0115	0.0115
Trypanosoma cruzi	DNA damage repair protein, putative	0.0022	0.0367	0.0391
Trypanosoma brucei	DNA polymerase kappa, putative	0.0124	0.6556	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0977	0.0977
Trypanosoma brucei	DNA polymerase kappa, putative	0.0124	0.6556	1
Mycobacterium ulcerans	DNA polymerase IV	0.0124	0.6556	1
Brugia malayi	hypothetical protein	0.0032	0.0977	0.0977
Trypanosoma brucei	DNA polymerase kappa, putative	0.0076	0.3666	0.5513
Brugia malayi	Blistered cuticle protein 3	0.0032	0.0977	0.0977
Brugia malayi	hypothetical protein	0.0036	0.1214	0.1214
Echinococcus multilocularis	phospholipid transporting ATPase VA	0.0017	0.0115	0.0175
Trypanosoma brucei	chrX additional, unordered contigs	0.0022	0.0367	0.0391
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0115	0.0115
Trypanosoma brucei	hypothetical protein, conserved	0.0022	0.0367	0.0391
Trypanosoma cruzi	DNA polymerase eta, putative	0.0022	0.0367	0.0391
Onchocerca volvulus	Peroxidase homolog	0.0032	0.0977	1
Schistosoma mansoni	cation-transporting atpase 13a1 (G-box binding protein)	0.0017	0.0115	0.0115
Trypanosoma brucei	DNA polymerase kappa, putative	0.0062	0.2774	0.4129
Entamoeba histolytica	Flap nuclease, putative	0.0026	0.062	0.161
Loa Loa (eye worm)	hypothetical protein	0.0182	1	1
Brugia malayi	Flap endonuclease-1	0.0026	0.062	0.062
Onchocerca volvulus	Peroxidase homolog	0.0032	0.0977	1
Echinococcus granulosus	cation transporting ATPase 13A1	0.0017	0.0115	0.0175
Schistosoma mansoni	eyes absent homolog	0.0182	1	1
Leishmania major	DNA polymerase eta, putative	0.0022	0.0367	0.0636
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0977	0.0977
Leishmania major	DNA damage repair protein, putative	0.0022	0.0367	0.0636
Trypanosoma brucei	DNA polymerase IV, putative	0.0124	0.6556	1
Echinococcus multilocularis	sarco:endoplasmic reticulum calcium ATPase	0.0017	0.0115	0.0175
Loa Loa (eye worm)	E1-E2 ATPase	0.0017	0.0115	0.0115
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.0977	0.0977
Mycobacterium leprae	Probable metal cation-transporting P-type ATPase C CtpC	0.0017	0.0115	0.5
Onchocerca volvulus		0.0032	0.0977	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0977	0.0977
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.1214	0.1851
Loa Loa (eye worm)	hypothetical protein	0.0182	1	1
Echinococcus granulosus	plasma membrane calcium transporting ATPase 2	0.0017	0.0115	0.0175
Trypanosoma brucei	DNA polymerase kappa, putative	0.0124	0.6556	1
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.0977	0.0977
Echinococcus granulosus	cation transporting atpase worm	0.0017	0.0115	0.0175
Brugia malayi	Peroxidasin	0.0032	0.0977	0.0977
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	0.0017	0.0115	0.0115
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0124	0.6556	1
Treponema pallidum	hypothetical protein	0.0017	0.0115	0.5
Schistosoma mansoni	cation-transporting ATPase	0.0017	0.0115	0.0115
Echinococcus multilocularis	phosphoserine phosphatase	0.0017	0.0115	0.0175
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.007	0.3256	0.3256
Trypanosoma brucei	unspecified product	0.0111	0.5737	0.8729
Brugia malayi	MH2 domain containing protein	0.0118	0.6193	0.6193
Trypanosoma brucei	DNA polymerase kappa, putative	0.0062	0.2774	0.4129
Schistosoma mansoni	phosphoserine phosphatase	0.0017	0.0115	0.0115
Brugia malayi	E1-E2 ATPase family protein	0.0017	0.0115	0.0115
Echinococcus multilocularis	dna polymerase kappa	0.0124	0.6556	1
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	0.0017	0.0115	0.0115
Schistosoma mansoni	peroxidasin	0.0032	0.0977	0.0977
Trichomonas vaginalis	DNA polymerase eta, putative	0.0124	0.6556	1
Giardia lamblia	DINP protein human, muc B family	0.0083	0.4075	1
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0035	0.1185	1
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0026	0.062	0.0785
Onchocerca volvulus		0.0032	0.0977	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.007	0.3256	0.4878
Entamoeba histolytica	hypothetical protein	0.0036	0.1214	0.3498
Echinococcus multilocularis	phosphoserine phosphatase	0.0017	0.0115	0.0175
Trypanosoma cruzi	hypothetical protein, conserved	0.0022	0.0367	0.0391
Brugia malayi	Na,K-ATPase alpha subunit	0.0017	0.0115	0.0115
Loa Loa (eye worm)	blistered cuticle protein 3	0.0032	0.0977	0.0977
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0977	0.0977
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0026	0.062	0.1277
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0977	0.0977
Trypanosoma brucei	DNA polymerase kappa, putative	0.0124	0.6556	1
Echinococcus multilocularis	phosphoserine phosphatase	0.0017	0.0115	0.0175
Echinococcus granulosus	sarco:endoplasmic reticulum calcium ATPase	0.0017	0.0115	0.0175
Trypanosoma brucei	unspecified product	0.0048	0.1956	0.2858
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0977	0.0977
Trypanosoma cruzi	hypothetical protein, conserved	0.0022	0.0367	0.0391
Brugia malayi	hypothetical protein	0.0017	0.0115	0.0115
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0115	0.0115
Onchocerca volvulus		0.0032	0.0977	1
Leishmania major	DNA polymerase kappa, putative	0.0083	0.4075	1
Onchocerca volvulus		0.0017	0.0115	0.1173
Chlamydia trachomatis	metal transport ATPase	0.0017	0.0115	0.5
Schistosoma mansoni	ATPase	0.0017	0.0115	0.0115
Echinococcus multilocularis	calcium transporting ATPase type 2C member	0.0017	0.0115	0.0175
Echinococcus granulosus	phospholipid transporting ATPase IIB	0.0017	0.0115	0.0175
Entamoeba histolytica	hypothetical protein	0.0036	0.1214	0.3498
Loa Loa (eye worm)	hypothetical protein	0.0076	0.3666	0.3666
Brugia malayi	E1-E2 ATPase family protein	0.0017	0.0115	0.0115
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0977	0.0977
Trypanosoma cruzi	DNA damage repair protein, putative	0.0022	0.0367	0.0391
Schistosoma mansoni	terminal deoxycytidyl transferase	0.007	0.3256	0.3256
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.0977	0.0977
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0124	0.6556	1
Plasmodium vivax	flap endonuclease 1, putative	0.0026	0.062	1
Echinococcus multilocularis	dna polymerase eta	0.007	0.3256	0.4967
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0026	0.062	0.0785
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0115	0.0115
Trypanosoma brucei	DNA polymerase kappa, putative	0.0124	0.6556	1
Schistosoma mansoni	ATPase	0.0017	0.0115	0.0115
Trichomonas vaginalis	flap endonuclease-1, putative	0.0026	0.062	0.0785
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.0017	0.0115	0.0115
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.007	0.3256	0.4967
Plasmodium falciparum	flap endonuclease 1	0.0026	0.062	1
Echinococcus multilocularis	phospholipid transporting ATPase IIB	0.0017	0.0115	0.0175
Echinococcus granulosus	dna polymerase eta	0.007	0.3256	0.4967
Onchocerca volvulus	Chorion peroxidase homolog	0.0032	0.0977	1
Plasmodium vivax	DNA repair protein REV1, putative	0.0022	0.0367	0.498
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0977	0.0977
Leishmania major	DNA polymerase eta, putative	0.007	0.3256	0.7933
Loa Loa (eye worm)	flap endonuclease-1	0.0026	0.062	0.062
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0022	0.0367	0.2353
Echinococcus multilocularis	flap endonuclease 1	0.0026	0.062	0.0946
Echinococcus granulosus	copper transporting ATPase 1	0.0017	0.0115	0.0175
Onchocerca volvulus	Peroxidasin homolog	0.0032	0.0977	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0124	0.6556	1
Trypanosoma brucei	DNA damage repair protein, putative	0.0022	0.0367	0.0391
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.6193	0.6193
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0977	0.0977
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.1214	0.1851
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0083	0.4075	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.6193	0.6193
Loa Loa (eye worm)	calcium ATPase	0.0017	0.0115	0.0115
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0026	0.062	0.4725
Loa Loa (eye worm)	animal heme peroxidase	0.0032	0.0977	0.0977
Schistosoma mansoni	DNA polymerase IV / kappa	0.0022	0.0367	0.0367
Brugia malayi	ImpB/MucB/SamB family protein	0.007	0.3256	0.3256
Echinococcus multilocularis	peroxidasin	0.0032	0.0977	0.149
Echinococcus granulosus	dna polymerase kappa	0.0124	0.6556	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.007	0.3256	0.7933
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0115	0.0115
Giardia lamblia	Flap structure-specific endonuclease	0.0026	0.062	0.1277
Trypanosoma brucei	DNA polymerase kappa, putative	0.0124	0.6556	1
Brugia malayi	potential phospholipid-transporting ATPase IIB, putative	0.0017	0.0115	0.0115
Trypanosoma brucei	DNA polymerase kappa, putative	0.0083	0.4075	0.6148
Echinococcus multilocularis	cation transporting atpase worm	0.0017	0.0115	0.0175
Trypanosoma brucei	DNA polymerase IV, putative	0.0124	0.6556	1
Loa Loa (eye worm)	animal heme peroxidase	0.0032	0.0977	0.0977
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0977	0.0977
Schistosoma mansoni	type V p-type atpase isoform	0.0017	0.0115	0.0115
Trypanosoma brucei	hypothetical protein, conserved	0.0022	0.0367	0.0391
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0977	0.0977
Loa Loa (eye worm)	hypothetical protein	0.007	0.3256	0.3256
Echinococcus granulosus	phospholipid transporting ATPase VA	0.0017	0.0115	0.0175
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.007	0.3256	0.4967
Echinococcus multilocularis	copper transporting ATPase 1	0.0017	0.0115	0.0175
Entamoeba histolytica	hypothetical protein	0.0036	0.1214	0.3498
Schistosoma mansoni	copper ABC transporter ATPase	0.0017	0.0115	0.0115
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.007	0.3256	0.3256
Echinococcus multilocularis	phosphoserine phosphatase	0.0017	0.0115	0.0175
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.0977	0.0977
Plasmodium falciparum	DNA repair protein REV1, putative	0.0022	0.0367	0.498
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0124	0.6556	1
Echinococcus multilocularis	cation transporting ATPase 13A1	0.0017	0.0115	0.0175
Mycobacterium leprae	PROBABLE CATION-TRANSPORTER P-TYPE ATPASE B CTPB	0.0017	0.0115	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0076	0.3666	0.5513
Brugia malayi	haloacid dehalogenase-like hydrolase family protein	0.0017	0.0115	0.0115
Schistosoma mansoni	hypothetical protein	0.0036	0.1214	0.1214
Trypanosoma brucei	DNA polymerase kappa, putative	0.0062	0.2774	0.4129
Brugia malayi	polk-prov protein	0.0076	0.3666	0.3666
Schistosoma mansoni	cation-transporting atpase worm	0.0017	0.0115	0.0115
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0977	0.0977
Echinococcus granulosus	calcium transporting ATPase type 2C member	0.0017	0.0115	0.0175
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0083	0.4075	1
Loa Loa (eye worm)	animal heme peroxidase	0.0032	0.0977	0.0977
Giardia lamblia	DNA damage repair protein	0.0022	0.0367	0.0636
Trypanosoma brucei	DNA polymerase kappa, putative	0.0124	0.6556	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0124	0.6556	1
Echinococcus multilocularis	phosphoserine phosphatase	0.0017	0.0115	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0977	0.0977
Echinococcus granulosus	peroxidasin	0.0032	0.0977	0.149
Treponema pallidum	cation-transporting ATPase, P-type	0.0017	0.0115	0.5
Mycobacterium ulcerans	DNA polymerase IV	0.0124	0.6556	1
Brugia malayi	Sodium/potassium-transporting ATPase alpha chain, putative	0.0017	0.0115	0.0115
Echinococcus multilocularis	Tetracycline resistance leader peptide, TetL	0.0017	0.0115	0.0175
Mycobacterium leprae	PROBABLE CATION-TRANSPORTER ATPASE I CTPI	0.0017	0.0115	0.5
Echinococcus multilocularis	phosphoserine phosphatase	0.0017	0.0115	0.0175
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0124	0.6556	1
Schistosoma mansoni	DNA polymerase eta	0.007	0.3256	0.3256
Echinococcus granulosus	flap endonuclease 1	0.0026	0.062	0.0946
Brugia malayi	Probable cation-transporting ATPase C10C6.6 in chromosome IV	0.0017	0.0115	0.0115
Trypanosoma brucei	DNA damage repair protein, putative	0.0022	0.0367	0.0391
Schistosoma mansoni	atpase class VI type 11c	0.0017	0.0115	0.0115
Schistosoma mansoni	peroxidasin	0.0032	0.0977	0.0977
Trypanosoma brucei	DNA polymerase kappa, putative	0.0124	0.6556	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0115	0.0115
Brugia malayi	Animal haem peroxidase family protein	0.0032	0.0977	0.0977
Trypanosoma brucei	DNA polymerase eta, putative	0.007	0.3256	0.4878
Echinococcus granulosus	cation transporting ATPase 13A3	0.0017	0.0115	0.0175
Entamoeba histolytica	hypothetical protein	0.0036	0.1214	0.3498
Brugia malayi	ImpB/MucB/SamB family protein	0.007	0.3256	0.3256
Onchocerca volvulus	Peroxidasin homolog	0.0032	0.0977	1
Schistosoma mansoni	flap endonuclease-1	0.0023	0.0471	0.0471
Entamoeba histolytica	deoxycytidyl transferase, putative	0.007	0.3256	1
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0022	0.0367	0.2353
Onchocerca volvulus	Dual oxidase homolog	0.0032	0.0977	1
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.1214	0.1214
Echinococcus multilocularis	cation transporting ATPase 13A3	0.0017	0.0115	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0977	0.0977
Mycobacterium ulcerans	hypothetical protein	0.0022	0.0367	0.0391
Trypanosoma brucei	DNA polymerase IV, putative	0.0111	0.5737	0.8729
Loa Loa (eye worm)	animal heme peroxidase	0.0032	0.0977	0.0977

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 56	In vivo oral activity by air pouch assay on Sprague-Dawley rats at dose 2 mg/kg administered intragastrically in a volume of 5 mL/kg 2 hr prior to injection.	ChEMBL.	8627608
IC50 (binding)	= 0.33 uM	In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2	ChEMBL.	8627608
IC50 (binding)	= 0.33 uM	In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2	ChEMBL.	8627608
IC50 (binding)	> 100 uM	In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.	ChEMBL.	8627608
IC50 (binding)	> 100 uM	In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.	ChEMBL.	8627608
Selectivity (binding)	> 300	Ratio of inhibitory concentration of COX-1 and COX-2 measured for their oral activity in an acute inflammation model	ChEMBL.	8627608
Selectivity (binding)	> 300	Ratio of inhibitory concentration of COX-1 and COX-2 measured for their oral activity in an acute inflammation model	ChEMBL.	8627608

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: CHEMBL54619
PubChem: 10784741

Bibliographic References

1 literature reference was 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 80452