TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 478.484 | Formula: C23H21F3N2O4S
H donors: 1 H acceptors: 4 LogP: 4.26 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(nc1)OCCC(F)(F)F)NCc1ccc(cc1)c1ccc(cc1)S(=O)(=O)C
InChi: 1S/C23H21F3N2O4S/c1-33(30,31)20-9-6-18(7-10-20)17-4-2-16(3-5-17)14-28-22(29)19-8-11-21(27-15-19)32-13-12-23(24,25)26/h2-11,15H,12-14H2,1H3,(H,28,29)
InChiKey: JAJQVZPJXGJHGZ-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	epoxide hydrolase 2, cytoplasmic	Starlite/ChEMBL	References
Rattus norvegicus	Epoxide hydrolase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase)	Get druggable targets OG5_129061	All targets in OG5_129061
Mycobacterium ulcerans	epoxide hydrolase EphA	Get druggable targets OG5_129061	All targets in OG5_129061

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 granulosus	lamin dm0	0.006	0.1003	0.1926
Loa Loa (eye worm)	hypothetical protein	0.0123	0.2682	0.4208
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0292	0.7231	1
Trichomonas vaginalis	glucosylceramidase, putative	0.026	0.6374	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0098	0.2023	0.2797
Loa Loa (eye worm)	hypothetical protein	0.0136	0.3049	0.4784
Schistosoma mansoni	intermediate filament proteins	0.006	0.1003	0.1746
Loa Loa (eye worm)	hypothetical protein	0.013	0.2885	0.4527
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0098	0.2023	0.2797
Echinococcus granulosus	lamin	0.006	0.1003	0.1926
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0072	0.1323	0.266
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0973	0.1527
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0441	0.0611
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0098	0.2023	0.3263
Onchocerca volvulus	Glucosylceramidase homolog	0.0171	0.3972	0.6743
Onchocerca volvulus		0.0039	0.0441	0.044
Loa Loa (eye worm)	cytochrome P450 family protein	0.0035	0.0326	0.0512
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0032	0.0253	0.0397
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.026	0.6374	1
Schistosoma mansoni	lamin	0.006	0.1003	0.1746
Echinococcus multilocularis	lamin	0.006	0.1003	0.1923
Schistosoma mansoni	serine/threonine protein kinase	0.0098	0.2023	0.3951
Trichomonas vaginalis	CAMK family protein kinase	0.0049	0.0692	0.0423
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0054	0.0852	0.142
Schistosoma mansoni	hypothetical protein	0.0066	0.1159	0.2084
Toxoplasma gondii	ABC1 family protein	0.0039	0.0441	0.5383
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0441	0.0693
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0054	0.0852	0.1575
Onchocerca volvulus		0.0039	0.0441	0.044
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2023	0.2666
Trypanosoma cruzi	polo-like protein kinase, putative	0.0098	0.2023	0.2797
Echinococcus granulosus	intermediate filament protein	0.006	0.1003	0.1926
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0054	0.0852	0.1579
Brugia malayi	Cytochrome P450 family protein	0.0035	0.0326	0.0512
Schistosoma mansoni	hypothetical protein	0.0165	0.3822	0.7841
Schistosoma mansoni	lamin	0.006	0.1003	0.1746
Loa Loa (eye worm)	PHD-finger family protein	0.0066	0.1159	0.1819
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0138	0.31	0.4287
Leishmania major	hypothetical protein, conserved	0.0039	0.0441	0.0611
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0441	0.0693
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0441	0.0611
Onchocerca volvulus		0.006	0.1003	0.1442
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0098	0.2023	0.4272
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0098	0.2023	0.427
Leishmania major	mitochondrial DNA polymerase beta	0.0292	0.7231	1
Trichomonas vaginalis	glucosylceramidase, putative	0.026	0.6374	1
Schistosoma mansoni	bromodomain containing protein	0.0202	0.4821	1
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2023	0.2666
Echinococcus multilocularis	zinc finger protein	0.0063	0.1068	0.2074
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.006	0.1003	0.1573
Onchocerca volvulus		0.0238	0.5796	1
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0441	0.5
Loa Loa (eye worm)	bromodomain containing protein	0.0056	0.0904	0.1419
Brugia malayi	Bromodomain containing protein	0.024	0.5827	0.9142
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0441	0.0532
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0441	0.0693
Brugia malayi	serine/threonine-protein kinase plk-2	0.0098	0.2023	0.3174
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0115	0.2473	0.5306
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0041	0.049	0.0678
Brugia malayi	Bromodomain containing protein	0.0122	0.2676	0.4198
Giardia lamblia	Kinase, PLK	0.0098	0.2023	0.5
Brugia malayi	cytoplasmic intermediate filament protein	0.0032	0.0253	0.0397
Trichomonas vaginalis	glucosylceramidase, putative	0.018	0.4218	0.6367
Trichomonas vaginalis	glucosylceramidase, putative	0.0171	0.3972	0.595
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.026	0.6374	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0072	0.1323	0.2663
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0085	0.1659	0.3433
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0098	0.2023	0.3174
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0154	0.3519	0.322
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0195	0.0065
Brugia malayi	beta-lactamase family protein	0.0039	0.0441	0.0693
Trichomonas vaginalis	glucosylceramidase, putative	0.026	0.6374	1
Leishmania major	hypothetical protein, conserved	0.0049	0.0701	0.097
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.0441	0.0441
Brugia malayi	Intermediate filament tail domain containing protein	0.006	0.1003	0.1573
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0191	0.4514	1
Echinococcus multilocularis	geminin	0.0165	0.3822	0.841
Toxoplasma gondii	hypothetical protein	0.0047	0.0653	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0171	0.3972	0.595
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0054	0.0852	0.142
Brugia malayi	intermediate filament protein	0.006	0.1003	0.1573
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1659	0.2603
Echinococcus granulosus	histone lysine methyltransferase setb	0.0085	0.1659	0.3436
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2023	0.2666
Trypanosoma brucei	polo-like protein kinase	0.0098	0.2023	0.2797
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0441	0.0693
Brugia malayi	beta-lactamase family protein	0.0039	0.0441	0.0693
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0441	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0441	0.0693
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0041	0.049	0.0678
Trichomonas vaginalis	CAMK family protein kinase	0.0049	0.0692	0.0423
Brugia malayi	Pre-SET motif family protein	0.0209	0.5018	0.7872
Mycobacterium ulcerans	hypothetical protein	0.0154	0.3519	0.3519
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0441	0.0693
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0029	0.0167	0.0004
Trichomonas vaginalis	glucosylceramidase, putative	0.0171	0.3972	0.595
Trypanosoma brucei	ISWI complex protein	0.0049	0.0701	0.097
Onchocerca volvulus		0.0039	0.0441	0.044
Schistosoma mansoni	hypothetical protein	0.0165	0.3822	0.7841
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0209	0.5018	0.7872
Mycobacterium ulcerans	epoxide hydrolase EphA	0.0395	1	1
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0441	0.0441
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0041	0.049	0.0678
Schistosoma mansoni	zinc finger protein	0.0049	0.0701	0.1094
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0441	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0441	0.0635
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0041	0.049	0.0678
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0115	0.2473	0.5305
Schistosoma mansoni	hypothetical protein	0.0049	0.0701	0.1094
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2023	0.2666
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0098	0.2023	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0441	0.0532
Echinococcus multilocularis	lamin dm0	0.006	0.1003	0.1923
Trichomonas vaginalis	glucosylceramidase, putative	0.026	0.6374	1
Brugia malayi	PHD-finger family protein	0.008	0.1526	0.2395
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0441	0.0693
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.025	0.612	0.5941
Trichomonas vaginalis	glucosylceramidase, putative	0.026	0.6374	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0171	0.3972	0.595
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0072	0.1323	0.2439
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.005	0.0732	0.1012
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0138	0.0216
Trichomonas vaginalis	glucosylceramidase, putative	0.018	0.4218	0.6367
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0191	0.4514	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0167	0.0262
Trichomonas vaginalis	glucosylceramidase, putative	0.0171	0.3972	0.595
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0441	0.0693
Trypanosoma cruzi	ISWI complex protein	0.0049	0.0701	0.097
Onchocerca volvulus		0.006	0.1003	0.1442
Loa Loa (eye worm)	hypothetical protein	0.006	0.1003	0.1573
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0441	0.0693
Mycobacterium ulcerans	beta-lactamase	0.0039	0.0441	0.0441
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.0441	0.0441
Mycobacterium ulcerans	lipase LipD	0.0039	0.0441	0.0441
Trichomonas vaginalis	glucosylceramidase, putative	0.0171	0.3972	0.595
Loa Loa (eye worm)	intermediate filament protein	0.006	0.1003	0.1573
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2023	0.2666
Echinococcus granulosus	zinc finger protein	0.0063	0.1068	0.2077
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0441	0.0631
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2023	0.2666
Schistosoma mansoni	zinc finger protein	0.0063	0.1068	0.1888
Trypanosoma cruzi	ISWI complex protein	0.0049	0.0701	0.097
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0138	0.31	0.4287
Trichomonas vaginalis	glucosylceramidase, putative	0.0171	0.3972	0.595
Trichomonas vaginalis	glucosylceramidase, putative	0.026	0.6374	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0138	0.0216
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0441	0.0611
Echinococcus granulosus	geminin	0.0165	0.3822	0.841
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0292	0.7231	1
Loa Loa (eye worm)	hypothetical protein	0.0226	0.546	0.8566
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0292	0.7231	1
Brugia malayi	beta-lactamase	0.0039	0.0441	0.0693
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0085	0.1659	0.3165
Brugia malayi	Pre-SET motif family protein	0.003	0.0195	0.0306
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0085	0.1659	0.3165
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2023	0.2666
Schistosoma mansoni	kinase	0.005	0.0727	0.115
Echinococcus multilocularis	musashi	0.006	0.1003	0.1923
Trichomonas vaginalis	set domain proteins, putative	0.0238	0.5796	0.9025
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0138	0.31	0.4287

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.3 nM	Inhibition of rat sEH	ChEMBL.	19758802
IC50 (binding)	= 12 nM	Inhibition of human soluble EH	ChEMBL.	19758802
IC50 (binding)	= 24 nM	Inhibition of soluble EH in human HepG2 cells by cellular assay	ChEMBL.	19758802

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: CHEMBL567703

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 1066735