TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.29 | Formula: C20H19Cl2N3O2
H donors: 1 H acceptors: 2 LogP: 4.24 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)OC1CCN(CC1)C(=O)NCc1ccc(cc1Cl)Cl
InChi: 1S/C20H19Cl2N3O2/c21-16-4-3-15(19(22)11-16)13-24-20(26)25-9-7-18(8-10-25)27-17-5-1-14(12-23)2-6-17/h1-6,11,18H,7-10,13H2,(H,24,26)
InChiKey: SEUHLALYVABNFZ-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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium ulcerans	epoxide hydrolase EphA	Get druggable targets OG5_129061	All targets in OG5_129061
Mycobacterium tuberculosis	Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase)	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 multilocularis	GTP binding nuclear protein Ran	0.0022	0.0295	0.0278
Loa Loa (eye worm)	hypothetical protein	0.0115	0.3349	0.3349
Brugia malayi	Importin beta-1 subunit	0.003	0.0552	0.1061
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0794	0.0695
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0473	0.0473
Brugia malayi	RNA, U transporter 1	0.0085	0.2353	0.4982
Entamoeba histolytica	hypothetical protein	0.0037	0.0794	1
Echinococcus multilocularis	importin subunit beta 1	0.003	0.0552	0.0537
Giardia lamblia	Kinase, CMGC MAPK	0.0053	0.1302	1
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0053	0.1302	0.1287
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0722	0.143
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.1302	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0552	0.3708
Echinococcus granulosus	importin subunit beta 1	0.003	0.0552	0.0537
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.1252	0.2585
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0368	0.0726
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.1302	0.1208
Schistosoma mansoni	lamin	0.0028	0.0489	0.0387
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.1114	0.2284
Brugia malayi	MH2 domain containing protein	0.0124	0.3619	0.7739
Schistosoma mansoni	calcium-activated potassium channel	0.011	0.3165	0.3092
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0489	0.0489
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1114	0.1018
Trypanosoma cruzi	ion transport protein, putative	0.0098	0.277	1
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0022	0.0295	0.416
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0053	0.1302	0.4477
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0106	0.0106
Brugia malayi	intermediate filament protein	0.0028	0.0489	0.0923
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0111	0.0094
Schistosoma mansoni	hypothetical protein	0.0035	0.0722	0.0622
Trypanosoma brucei	protein kinase, putative	0.0053	0.1302	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.1252	0.1252
Brugia malayi	hypothetical protein	0.0155	0.4657	1
Mycobacterium ulcerans	epoxide hydrolase EphA	0.0197	0.6034	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1252	0.1252
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0319	1	1
Plasmodium falciparum	importin beta, putative	0.003	0.0552	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0106	0.0106
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0111	0.0094
Loa Loa (eye worm)	MH2 domain-containing protein	0.0124	0.3619	0.3619
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0106	0.009
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0111	0.0094
Entamoeba histolytica	hypothetical protein	0.0037	0.0794	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0106	0.009
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0017	0.0017
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0053	0.1302	0.4477
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0022	0.0295	0.0278
Leishmania major	GTP-binding protein, putative	0.0022	0.0295	0.0691
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0111	0.0094
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0053	0.1302	0.4477
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0722	0.0722
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1468	0.1468
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0022	0.0295	0.0691
Schistosoma mansoni	ran	0.0022	0.0295	0.019
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0022	0.0295	0.1542
Echinococcus granulosus	mitogen activated protein kinase	0.0053	0.1302	0.1287
Entamoeba histolytica	hypothetical protein	0.0037	0.0794	1
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0111	0.01
Leishmania major	importin beta-1 subunit, putative	0.0024	0.0368	0.0966
Leishmania major	ion transport protein-like protein	0.0098	0.277	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0065	0.0065
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0053	0.1302	0.4477
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.1302	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0053	0.1302	0.1287
Onchocerca volvulus		0.0155	0.4657	1
Schistosoma mansoni	lamin	0.0028	0.0489	0.0387
Echinococcus multilocularis	musashi	0.0028	0.0489	0.0473
Echinococcus granulosus	lamin	0.0028	0.0489	0.0473
Mycobacterium tuberculosis	Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase)	0.0197	0.6034	1
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0106	0.009
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.1302	1
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0024	0.0368	0.0966
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0794	0.0779
Echinococcus multilocularis	small conductance calcium activated potassium	0.0115	0.3349	0.3338
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.1302	1
Echinococcus multilocularis	snurportin 1	0.0319	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1114	0.1099
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0053	0.1302	0.4477
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0053	0.1302	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0124	0.3619	0.3619
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1114	0.1018
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1274	0.1274
Schistosoma mansoni	hypothetical protein	0.0037	0.0794	0.0695
Brugia malayi	hypothetical protein	0.0037	0.0794	0.1588
Trichomonas vaginalis	importin beta-1, putative	0.0024	0.0368	0.0726
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0111	0.0111
Echinococcus multilocularis	lamin	0.0028	0.0489	0.0473
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0489	0.0489
Schistosoma mansoni	ran	0.0022	0.0295	0.019
Entamoeba histolytica	hypothetical protein	0.0037	0.0794	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0053	0.1302	0.1302
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0368	0.0726
Entamoeba histolytica	hypothetical protein	0.0024	0.0368	0.1464
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0111	0.01
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1114	0.1018
Schistosoma mansoni	hypothetical protein	0.0319	1	1
Echinococcus granulosus	lamin dm0	0.0028	0.0489	0.0473
Echinococcus granulosus	mitogen activated protein kinase 3	0.0053	0.1302	0.1287
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0106	0.009
Brugia malayi	MAP kinase sur-1	0.0053	0.1302	0.2693
Toxoplasma gondii	HEAT repeat-containing protein	0.003	0.0552	0.3708
Plasmodium vivax	importin-beta 2, putative	0.003	0.0552	1
Brugia malayi	Cytochrome P450 family protein	0.0023	0.0342	0.0603
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0111	0.0094
Loa Loa (eye worm)	hypothetical protein	0.003	0.0552	0.0552
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0552	0.3708
Schistosoma mansoni	importin beta-1	0.003	0.0552	0.0451
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0053	0.1302	0.4477
Schistosoma mansoni	calcium-activated potassium channel	0.0115	0.3349	0.3278
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1114	0.1099
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0111	0.0094
Echinococcus granulosus	intermediate filament protein	0.0028	0.0489	0.0473
Echinococcus granulosus	small conductance calcium activated potassium	0.0115	0.3349	0.3338
Echinococcus granulosus	GPCR family 2	0.0016	0.0106	0.009
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1114	0.1099
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0106	0.009
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0489	0.0489
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0489	0.0923
Loa Loa (eye worm)	hypothetical protein	0.0155	0.4657	0.4657
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0489	0.0387
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0053	0.1302	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.0342	0.0342
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.1252	0.2585
Schistosoma mansoni	hypothetical protein	0.0115	0.3349	0.3278
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1114	0.1099
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.1114	0.1114
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0022	0.0295	0.0295
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0022	0.0295	0.1542
Trypanosoma cruzi	ion transport protein, putative	0.0098	0.277	1
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0022	0.0295	0.0691
Echinococcus multilocularis	lamin dm0	0.0028	0.0489	0.0473
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0794	0.0779
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0022	0.0295	0.416
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0106	0.009
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0022	0.0295	0.05
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0106	0.009
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0111	0.0005

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 0.78 nM	Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA	ChEMBL.	19969453
IC50 (binding)	= 4.2 nM	Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay	ChEMBL.	19969453

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: CHEMBL589859

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 1086217