TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 480.482 | Formula: C22H22F2N2O6S
H donors: 1 H acceptors: 3 LogP: 2.45 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COC1(CCOCC1)c1cc(OCc2nc(c(o2)S(=O)(=O)N)c2ccc(cc2)F)cc(c1)F
InChi: 1S/C22H22F2N2O6S/c1-29-22(6-8-30-9-7-22)15-10-17(24)12-18(11-15)31-13-19-26-20(21(32-19)33(25,27)28)14-2-4-16(23)5-3-14/h2-5,10-12H,6-9,13H2,1H3,(H2,25,27,28)
InChiKey: QVCBATPHRWJYIH-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

No synonyms found for this compound

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
Homo sapiens	arachidonate 5-lipoxygenase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus granulosus	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus multilocularis	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482

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
Schistosoma mansoni	peroxidasin	0.0063	0.0288	0.0612
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0288	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0448	0.0448
Trypanosoma brucei	Polypeptide deformylase 1	0.0086	0.0654	0.5
Schistosoma mansoni	lipoxygenase	0.0142	0.1596	0.4173
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0099	0.0876	0.0876
Trypanosoma brucei	Peptide deformylase 2	0.0086	0.0654	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0288	0.0288
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0099	0.0876	0.2213
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.065	1	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0288	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0288	0.0288
Brugia malayi	Peroxidasin	0.0063	0.0288	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0288	0.0288
Onchocerca volvulus	Peroxidasin homolog	0.0063	0.0288	1
Onchocerca volvulus	Dual oxidase homolog	0.0063	0.0288	1
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.0288	0.0288
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.0288	0.0288
Schistosoma mansoni	lipoxygenase	0.01	0.0886	0.2239
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0477	0.0477
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0288	0.0288
Treponema pallidum	polypeptide deformylase (def)	0.0224	0.295	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0288	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0448	0.0448
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.0288	0.0288
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0142	0.1596	0.3794
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0086	0.0654	0.5
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.0224	0.295	1
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0086	0.0654	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.0288	0.0288
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.0288	0.0288
Echinococcus granulosus	endothelin converting enzyme 1	0.0099	0.0876	0.1705
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0086	0.0654	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0063	0.0288	1
Chlamydia trachomatis	peptide deformylase	0.0224	0.295	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0063	0.0288	0.0288
Onchocerca volvulus	Chorion peroxidase homolog	0.0063	0.0288	1
Mycobacterium ulcerans	peptide deformylase	0.0224	0.295	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0288	0.0288
Brugia malayi	Peptidase family M13 containing protein	0.0099	0.0876	0.0876
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0272	0.3735	1
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0086	0.0654	0.5
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.0224	0.295	1
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0272	0.3735	1
Onchocerca volvulus	Peroxidase homolog	0.0063	0.0288	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0288	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0049	0.0049
Plasmodium falciparum	peptide deformylase	0.0224	0.295	0.5
Plasmodium vivax	peptide deformylase, putative	0.0224	0.295	0.5
Onchocerca volvulus		0.0063	0.0288	1
Leishmania major	polypeptide deformylase-like protein, putative	0.0086	0.0654	0.5
Schistosoma mansoni	peroxidasin	0.0063	0.0288	0.0612
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0876	0.0876
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0876	0.0876
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0448	0.0448
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.0288	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0288	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0477	0.0477
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0448	0.0448
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0477	0.0477
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0477	0.0477
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.0224	0.295	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0288	0.0288
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0073	0.0448	0.0448
Brugia malayi	hypothetical protein	0.0063	0.0288	0.0288
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0272	0.3735	0.3735
Toxoplasma gondii	hypothetical protein	0.0224	0.295	1
Brugia malayi	Blistered cuticle protein 3	0.0063	0.0288	0.0288
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0272	0.3735	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0876	0.0876
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.0288	0.0288
Onchocerca volvulus		0.0063	0.0288	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0288	0.0288
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0272	0.3735	0.3735
Loa Loa (eye worm)	blistered cuticle protein 3	0.0063	0.0288	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0288	0.0288
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0073	0.0448	0.0448
Onchocerca volvulus		0.0063	0.0288	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0477	0.0477
Loa Loa (eye worm)	animal heme peroxidase	0.0063	0.0288	0.0288
Onchocerca volvulus	Peroxidase homolog	0.0063	0.0288	1
Echinococcus multilocularis	endothelin converting enzyme 1	0.0099	0.0876	0.1705
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0142	0.1596	0.3794
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0288	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0477	0.0477

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	< 0.1 uM	The compound was evaluated for prostaglandin E2 inhibition using recombinant Prostaglandin G/H synthase 2	ChEMBL.	11859001
IC50 (binding)	< 0.1 uM	The compound was evaluated for prostaglandin E2 inhibition using recombinant Prostaglandin G/H synthase 2	ChEMBL.	11859001
IC50 (functional)	= 0.3 uM	The 5-lipoxygenase activity of the compound was determined by the inhibition of calcium ionophore-induced leukotriene B4 production in human blood.	ChEMBL.	11859001
IC50 (functional)	= 0.3 uM	The 5-lipoxygenase activity of the compound was determined by the inhibition of calcium ionophore-induced leukotriene B4 production in human blood.	ChEMBL.	11859001
IC50 (binding)	= 1.3 uM	The compound was evaluated for prostaglandin E2 inhibition using recombinant Prostaglandin G/H synthase 1	ChEMBL.	11859001
IC50 (binding)	= 1.3 uM	The compound was evaluated for prostaglandin E2 inhibition using recombinant Prostaglandin G/H synthase 1	ChEMBL.	11859001
Inhibition (functional)	= 15 %	Compound at a dose 10 mg/kg per os was tested for percent inhibition in rat paw edema model	ChEMBL.	11859001

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: CHEMBL348825

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 281215