TDR Targets

Basic information

Technical information

TDR Targets ID: 205973
Name: 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl) imidazole-2-carbaldehyde
MW: 344.36 | Formula: C17H13FN2O3S
H donors: 0 H acceptors: 4 LogP: 2.47 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=Cc1ncc(n1c1ccc(cc1)F)c1ccc(cc1)S(=O)(=O)C
InChi: 1S/C17H13FN2O3S/c1-24(22,23)15-8-2-12(3-9-15)16-10-19-17(11-21)20(16)14-6-4-13(18)5-7-14/h2-11H,1H3
InChiKey: QIXWPIPIFUVSGU-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

1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-imidazolecarboxaldehyde
1-(4-fluorophenyl)-5-(4-mesylphenyl)imidazole-2-carbaldehyde

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase)	Starlite/ChEMBL	References
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
Trypanosoma brucei	hexokinase	0.0082	0.3799	0.5601
Entamoeba histolytica	hexokinase 1	0.0082	0.3799	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0044	0.1227	0.0456
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0044	0.1227	0.1771
Schistosoma mansoni	hypothetical protein	0.0175	1	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0044	0.1227	0.1771
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0044	0.1227	0.1771
Mycobacterium tuberculosis	Probable oxidoreductase	0.0044	0.1227	0.0456
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0044	0.1227	0.0292
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0044	0.1227	0.5
Trypanosoma cruzi	hexokinase, putative	0.0082	0.3799	0.5601
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0039	0.0057
Loa Loa (eye worm)	hexokinase type II	0.0082	0.3799	0.5626
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0044	0.1227	0.1771
Leishmania major	DNA polymerase kappa, putative	0.004	0.0963	0.1378
Echinococcus granulosus	hexokinase	0.0082	0.3799	0.3137
Onchocerca volvulus		0.0082	0.3799	1
Trypanosoma brucei	unspecified product	0.0028	0.0136	0.0145
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0044	0.1227	0.0456
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0044	0.1227	0.1771
Onchocerca volvulus		0.0063	0.254	0.3859
Loa Loa (eye worm)	hypothetical protein	0.0063	0.254	0.3762
Onchocerca volvulus		0.0063	0.254	0.3859
Plasmodium falciparum	thioredoxin reductase	0.0044	0.1227	0.1771
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0044	0.1227	0.0292
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0044	0.1227	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0963	0.1378
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0044	0.1227	0.1771
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.0963	0.1378
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0044	0.1227	0.1771
Treponema pallidum	hexokinase (hxk)	0.0082	0.3799	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0651	0.0965
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0044	0.1227	0.1771
Echinococcus granulosus	hexokinase	0.0082	0.3799	0.3137
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0047	0.0069
Loa Loa (eye worm)	hexokinase	0.0052	0.1749	0.259
Trypanosoma brucei	DNA polymerase kappa, putative	0.0028	0.0136	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0063	0.254	0.3762
Loa Loa (eye worm)	hypothetical protein	0.0063	0.254	0.3762
Onchocerca volvulus	Peroxidase homolog	0.0063	0.254	0.3859
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0044	0.1227	1
Echinococcus multilocularis	geminin	0.0175	1	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0039	0.0884	0.126
Loa Loa (eye worm)	hypothetical protein	0.0063	0.254	0.3762
Trypanosoma brucei	unspecified product	0.004	0.0963	0.1378
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0032	0.045	0.0666
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0963	0.1378
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.254	0.3762
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0044	0.1227	0.1771
Schistosoma mansoni	DNA polymerase eta	0.0066	0.2723	0.2216
Trypanosoma brucei	trypanothione reductase	0.0127	0.6751	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0963	0.1378
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0032	0.045	0.0666
Brugia malayi	ImpB/MucB/SamB family protein	0.004	0.0963	0.1427
Trypanosoma brucei	DNA polymerase kappa, putative	0.0028	0.0136	0.0145
Onchocerca volvulus		0.0082	0.3799	1
Brugia malayi	hypothetical protein	0.0026	0.0039	0.0057
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0044	0.1227	1
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0044	0.1227	1
Trichomonas vaginalis	mercuric reductase, putative	0.0044	0.1227	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0044	0.1227	0.1771
Trypanosoma brucei	hexokinase, putative	0.0082	0.3799	0.5601
Onchocerca volvulus	Chorion peroxidase homolog	0.0063	0.254	0.3859
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.254	0.3762
Loa Loa (eye worm)	hypothetical protein	0.0063	0.254	0.3762
Onchocerca volvulus	Dual oxidase homolog	0.0063	0.254	0.3859
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0044	0.1227	0.1771
Loa Loa (eye worm)	hypothetical protein	0.0063	0.254	0.3762
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0044	0.1227	0.1771
Onchocerca volvulus		0.0082	0.3799	1
Leishmania major	trypanothione reductase	0.0127	0.6751	1
Brugia malayi	Thioredoxin reductase	0.0127	0.6751	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0963	0.1378
Echinococcus multilocularis	hexokinase type 2	0.0082	0.3799	0.3137
Plasmodium vivax	thioredoxin reductase, putative	0.0127	0.6751	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0044	0.1227	0.5
Brugia malayi	hexokinase	0.0082	0.3799	0.5626
Brugia malayi	Hexokinase family protein	0.0082	0.3799	0.5626
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0963	0.1378
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.0963	0.1378
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.0963	0.1378
Loa Loa (eye worm)	hypothetical protein	0.0056	0.205	0.3036
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.254	0.3762
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0044	0.1227	0.1771
Trypanosoma brucei	DNA polymerase eta, putative	0.0066	0.2723	0.3998
Loa Loa (eye worm)	hypothetical protein	0.0066	0.2723	0.4033
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0127	0.6751	0.6405
Loa Loa (eye worm)	hypothetical protein	0.0063	0.254	0.3762
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.254	0.3762
Trichomonas vaginalis	glutathione reductase, putative	0.0044	0.1227	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.004	0.0963	0.1378
Plasmodium falciparum	glutathione reductase	0.0127	0.6751	1
Echinococcus granulosus	hexokinase type 2	0.0082	0.3799	0.3137
Loa Loa (eye worm)	thioredoxin reductase	0.0127	0.6751	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0044	0.1227	0.1771
Schistosoma mansoni	terminal deoxycytidyl transferase	0.004	0.0963	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0063	0.254	0.3762
Schistosoma mansoni	hexokinase	0.0082	0.3799	0.3366
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.0963	0.1378
Trypanosoma cruzi	hexokinase, putative	0.0082	0.3799	0.5601
Echinococcus multilocularis	peroxidasin	0.0063	0.254	0.1744
Leishmania major	DNA polymerase eta, putative	0.0039	0.0884	0.126
Trypanosoma cruzi	DNA polymerase eta, putative	0.0066	0.2723	0.3998
Loa Loa (eye worm)	hypothetical protein	0.0063	0.254	0.3762
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.1741	0.2578
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.0963	0.1378
Loa Loa (eye worm)	hexokinase	0.0082	0.3799	0.5626
Onchocerca volvulus	Peroxidasin homolog	0.0063	0.254	0.3859
Loa Loa (eye worm)	hypothetical protein	0.0063	0.254	0.3762
Echinococcus multilocularis	hexokinase	0.0082	0.3799	0.3137
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0044	0.1227	0.1771
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0044	0.1227	0.1818
Loa Loa (eye worm)	hypothetical protein	0.0063	0.254	0.3762
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0039	0.0884	0.126
Schistosoma mansoni	peroxidasin	0.0063	0.254	0.202
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0044	0.1227	0.1771
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.004	0.0963	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0063	0.254	0.3762
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1741	0.2578
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0044	0.1227	0.1771
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0044	0.1227	0.1771
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.1741	0.2578
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0651	0.0965
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0044	0.1227	0.1771
Toxoplasma gondii	NADPH-glutathione reductase	0.0044	0.1227	0.1771
Trypanosoma brucei	DNA polymerase kappa, putative	0.0028	0.0136	0.0145
Brugia malayi	ImpB/MucB/SamB family protein	0.0066	0.2723	0.4033
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0044	0.1227	0.0456
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0963	0.1378
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0963	0.1378
Echinococcus granulosus	hexokinase	0.0082	0.3799	0.3137
Brugia malayi	Blistered cuticle protein 3	0.0063	0.254	0.3762
Plasmodium vivax	glutathione reductase, putative	0.0127	0.6751	1
Brugia malayi	Peroxidasin	0.0063	0.254	0.3762
Brugia malayi	glutathione reductase	0.0127	0.6751	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0127	0.6751	1
Echinococcus multilocularis	hexokinase	0.0082	0.3799	0.3137
Trypanosoma brucei	hexokinase	0.0082	0.3799	0.5601
Schistosoma mansoni	peroxidasin	0.0063	0.254	0.202
Brugia malayi	hypothetical protein	0.0063	0.254	0.3762
Echinococcus multilocularis	hexokinase	0.0082	0.3799	0.3137
Echinococcus granulosus	peroxidasin	0.0063	0.254	0.1744
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.1741	0.2578
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.254	0.3762
Loa Loa (eye worm)	hypothetical protein	0.0063	0.254	0.3762
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.254	0.3762
Echinococcus granulosus	thioredoxin glutathione reductase	0.0127	0.6751	0.6405
Brugia malayi	hexokinase type II	0.0026	0.0047	0.0069
Loa Loa (eye worm)	blistered cuticle protein 3	0.0063	0.254	0.3762
Leishmania major	hexokinase, putative	0.0082	0.3799	0.5601
Onchocerca volvulus	Peroxidasin homolog	0.0063	0.254	0.3859
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0963	0.1378
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0127	0.6751	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0044	0.1227	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0044	0.1227	0.1771
Loa Loa (eye worm)	hexokinase	0.0082	0.3799	0.5626
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.254	0.3762
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0044	0.1227	0.1771
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0044	0.1227	0.1771
Leishmania major	hexokinase, putative	0.0082	0.3799	0.5601
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0963	0.1378
Echinococcus multilocularis	dna polymerase eta	0.0066	0.2723	0.1947
Plasmodium vivax	hexokinase, putative	0.0082	0.3799	0.5601
Entamoeba histolytica	hexokinase 2	0.0082	0.3799	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.004	0.0963	0.1427
Loa Loa (eye worm)	hypothetical protein	0.0063	0.254	0.3762
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.254	0.3762
Toxoplasma gondii	thioredoxin reductase	0.0127	0.6751	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.0963	0.1378
Plasmodium falciparum	glutathione reductase	0.0044	0.1227	0.1771
Plasmodium falciparum	thioredoxin reductase	0.0127	0.6751	1
Brugia malayi	Hexokinase family protein	0.0052	0.1749	0.259
Trypanosoma brucei	unspecified product	0.0028	0.0136	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0047	0.0069
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0044	0.1227	0.5
Plasmodium falciparum	hexokinase	0.0082	0.3799	0.5601
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0044	0.1227	0.0616
Onchocerca volvulus		0.0063	0.254	0.3859
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.0963	0.1378
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.254	0.3762
Echinococcus granulosus	dna polymerase eta	0.0066	0.2723	0.1947
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.0963	0.1378
Schistosoma mansoni	hypothetical protein	0.0175	1	1
Onchocerca volvulus	Peroxidase homolog	0.0063	0.254	0.3859
Toxoplasma gondii	hexokinase	0.0082	0.3799	0.5601
Loa Loa (eye worm)	glutathione reductase	0.0127	0.6751	1
Leishmania major	DNA polymerase eta, putative	0.0066	0.2723	0.3998

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 1 uM	In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells	ChEMBL.	12877584
IC50 (binding)	> 1 uM	In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells	ChEMBL.	12877584
IC50 (binding)	> 10 uM	In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells	ChEMBL.	12877584
IC50 (binding)	> 10 uM	In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells	ChEMBL.	12877584
Inhibition (functional)	= 27.5 %	In vivo anti-inflammatory activity determined by rat carrageenan paw edema method at 10 mg/kg perorally	ChEMBL.	12877584
Inhibition (binding)	= 70.9 %	Inhibition of Prostaglandin G/H synthase 2 (COX-2) in human whole blood at 10 microM	ChEMBL.	12877584
Inhibition (binding)	= 70.9 %	Inhibition of Prostaglandin G/H synthase 2 (COX-2) in human whole blood at 10 microM	ChEMBL.	12877584

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: CHEMBL118936
PubChem: 10904046

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 205973