TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 356.434 | Formula: C21H25FN2O2
H donors: 2 H acceptors: 1 LogP: 4.76 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1c(C)cccc1C)N[C@@H]1CC[C@@H](CC1)Oc1ccc(cc1)F
InChi: 1S/C21H25FN2O2/c1-14-4-3-5-15(2)20(14)24-21(25)23-17-8-12-19(13-9-17)26-18-10-6-16(22)7-11-18/h3-7,10-11,17,19H,8-9,12-13H2,1-2H3,(H2,23,24,25)/t17-,19+
InChiKey: NAQVTFNHEFCUNX-IZAXUBKRSA-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
Brugia malayi	Cathepsin L-like precursor	0.0123	0.0716	0.0716
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.025	0.3093	0.5403
Entamoeba histolytica	cysteine proteinase, putative	0.0209	0.232	0.4054
Echinococcus multilocularis	cathepsin b	0.0617	1	1
Leishmania major	cathepsin L-like protease	0.0389	0.5724	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0617	1	1
Echinococcus granulosus	cathepsin l1	0.0389	0.5724	0.5724
Brugia malayi	Papain family cysteine protease containing protein	0.0389	0.5724	0.5724
Entamoeba histolytica	cysteine proteinase 1, putative	0.0209	0.232	0.4054
Loa Loa (eye worm)	calpain family protein 1	0.0161	0.1417	0.1417
Entamoeba histolytica	cysteine protease, putative	0.0209	0.232	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0266	0.3403	0.3403
Leishmania major	cathepsin L-like protease	0.0389	0.5724	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0389	0.5724	0.5724
Onchocerca volvulus		0.0389	0.5724	1
Toxoplasma gondii	cathepsin CPL	0.0389	0.5724	1
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0235	0.2811	0.2811
Onchocerca volvulus		0.0389	0.5724	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0235	0.2811	0.2811
Entamoeba histolytica	cysteine protease, putative	0.0209	0.232	0.4054
Trypanosoma cruzi	cysteine proteinase, putative	0.0209	0.232	0.232
Loa Loa (eye worm)	calpain family protein 1	0.0218	0.25	0.25
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0389	0.5724	1
Entamoeba histolytica	cysteine protease, putative	0.0389	0.5724	1
Leishmania major	cathepsin L-like protease	0.0389	0.5724	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0716	0.0716
Brugia malayi	Papain family cysteine protease containing protein	0.0209	0.232	0.232
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0389	0.5724	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0389	0.5724	1
Echinococcus multilocularis	cysteine protease	0.0389	0.5724	0.5724
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0389	0.5724	1
Loa Loa (eye worm)	cathepsin B	0.025	0.3093	0.3093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0209	0.232	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.0209	0.232	0.4054
Mycobacterium ulcerans	epoxide hydrolase EphA	0.0197	0.2111	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0389	0.5724	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.025	0.3093	0.3093
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0389	0.5724	1
Leishmania major	cathepsin L-like protease	0.0389	0.5724	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0389	0.5724	0.5724
Trypanosoma cruzi	cruzipain precursor, putative	0.0123	0.0716	0.0716
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0389	0.5724	0.5724
Brugia malayi	cathepsin F-like cysteine proteinase	0.0123	0.0716	0.0716
Brugia malayi	Cathepsin L-like precursor	0.0389	0.5724	0.5724
Loa Loa (eye worm)	hypothetical protein	0.0266	0.3403	0.3403
Entamoeba histolytica	cysteine proteinase, putative	0.0209	0.232	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0617	1	1
Plasmodium vivax	unspecified product	0.0123	0.0716	0.1251
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0389	0.5724	0.5724
Onchocerca volvulus		0.0389	0.5724	1
Entamoeba histolytica	cysteine proteinase, putative	0.0209	0.232	0.4054
Echinococcus multilocularis	cysteine protease	0.0389	0.5724	0.5724
Entamoeba histolytica	cysteine protease, putative	0.0209	0.232	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0389	0.5724	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0389	0.5724	0.5724
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0389	0.5724	0.5724
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0389	0.5724	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0389	0.5724	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0209	0.232	0.232
Trypanosoma cruzi	cysteine peptidase, putative	0.0389	0.5724	0.5724
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0123	0.0716	0.0716
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0389	0.5724	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0389	0.5724	1
Brugia malayi	calpain family protein 1	0.0218	0.25	0.25
Schistosoma mansoni	cathepsin F (C01 family)	0.0389	0.5724	0.5724
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0389	0.5724	0.5724
Loa Loa (eye worm)	hypothetical protein	0.0193	0.2035	0.2035
Onchocerca volvulus	Cathepsin F homolog	0.0389	0.5724	1
Brugia malayi	Cathepsin L-like precursor	0.0389	0.5724	0.5724
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0617	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0617	1	1
Leishmania major	cathepsin L-like protease	0.0389	0.5724	1
Entamoeba histolytica	cysteine proteinase, putative	0.0389	0.5724	1
Plasmodium vivax	vivapain-1	0.0209	0.232	0.4054
Echinococcus multilocularis	calpain A	0.0235	0.282	0.282
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0218	0.25	0.25
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0389	0.5724	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0123	0.0716	0.0716
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0209	0.232	0.232
Echinococcus granulosus	cysteine protease	0.0209	0.232	0.232
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0389	0.5724	1
Entamoeba histolytica	cysteine protease, putative	0.0209	0.232	0.4054
Schistosoma mansoni	cathepsin s	0.0123	0.0716	0.0716
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0389	0.5724	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0389	0.5724	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0389	0.5724	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0389	0.5724	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.025	0.3093	0.3093
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0389	0.5724	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0389	0.5724	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0389	0.5724	0.5724
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0209	0.232	0.232
Entamoeba histolytica	cysteine proteinase, putative	0.0389	0.5724	1
Brugia malayi	Cathepsin L-like precursor	0.0266	0.3403	0.3403
Giardia lamblia	Cathepsin B precursor	0.025	0.3093	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0389	0.5724	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0389	0.5724	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0389	0.5724	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0389	0.5724	1
Leishmania major	cysteine peptidase A (CPA)	0.0389	0.5724	1
Entamoeba histolytica	cysteine protease, putative	0.0209	0.232	0.4054
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0209	0.232	0.232
Echinococcus granulosus	cathepsin b	0.0617	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0389	0.5724	1
Onchocerca volvulus		0.0389	0.5724	1
Entamoeba histolytica	cysteine protease, putative	0.0209	0.232	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0716	0.0716
Entamoeba histolytica	cysteine protease, putative	0.0209	0.232	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0389	0.5724	1
Entamoeba histolytica	cysteine protease, putative	0.0209	0.232	0.4054
Echinococcus multilocularis	cathepsin L	0.0209	0.232	0.232
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0617	1	1
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0235	0.2811	0.2811
Leishmania major	cathepsin L-like protease	0.0389	0.5724	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0389	0.5724	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.025	0.3093	0.2269
Echinococcus multilocularis	calpain family protein 1, d	0.0161	0.1417	0.1417
Brugia malayi	Cathepsin L-like precursor	0.0389	0.5724	0.5724
Leishmania major	cathepsin L-like protease	0.0389	0.5724	1
Echinococcus multilocularis	cathepsin b	0.0617	1	1
Echinococcus granulosus	cathepsin b	0.0617	1	1
Entamoeba histolytica	cysteine protease, putative	0.0209	0.232	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0389	0.5724	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0266	0.3403	0.5946
Onchocerca volvulus	Cathepsin L homolog	0.0389	0.5724	1
Onchocerca volvulus		0.0389	0.5724	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0123	0.0716	0.0716
Toxoplasma gondii	cathepsin B	0.025	0.3093	0.5403
Onchocerca volvulus		0.0389	0.5724	1
Loa Loa (eye worm)	hypothetical protein	0.0218	0.25	0.25
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0389	0.5724	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0389	0.5724	0.5724
Echinococcus granulosus	cathepsin L cysteine protease	0.0209	0.232	0.232
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0389	0.5724	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0389	0.5724	1
Loa Loa (eye worm)	fibroinase	0.0389	0.5724	0.5724
Brugia malayi	cathepsin L-like precursor	0.0266	0.3403	0.3403
Schistosoma mansoni	cathepsin F (C01 family)	0.0389	0.5724	0.5724
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0952	0.0952
Trypanosoma cruzi	cysteine peptidase, putative	0.0209	0.232	0.232
Trypanosoma cruzi	cysteine protease, putative	0.0209	0.232	0.232
Brugia malayi	Cathepsin L-like precursor	0.0389	0.5724	0.5724
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0209	0.232	0.4054
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0235	0.2811	0.2811
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0266	0.3403	0.5946
Echinococcus granulosus	cathepsin L	0.0209	0.232	0.232
Brugia malayi	Cathepsin L-like precursor	0.0389	0.5724	0.5724
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0389	0.5724	1
Echinococcus granulosus	calpain A	0.0235	0.282	0.282
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0389	0.5724	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0389	0.5724	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0209	0.232	0.232
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0716	0.0716
Entamoeba histolytica	cysteine proteinase, putative	0.0266	0.3403	0.5946
Loa Loa (eye worm)	hypothetical protein	0.0266	0.3403	0.3403
Brugia malayi	calpain family protein 1	0.0218	0.25	0.25
Giardia lamblia	Cathepsin B precursor	0.025	0.3093	1
Plasmodium vivax	unspecified product	0.0209	0.232	0.4054
Brugia malayi	Cathepsin L-like precursor	0.0266	0.3403	0.3403
Onchocerca volvulus		0.0136	0.0952	0.1663
Plasmodium vivax	vivapain-2	0.0389	0.5724	1
Onchocerca volvulus	Cathepsin L homolog	0.0389	0.5724	1
Loa Loa (eye worm)	hypothetical protein	0.0161	0.1417	0.1417
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0209	0.232	0.4054
Leishmania major	cathepsin L-like protease	0.0389	0.5724	1
Loa Loa (eye worm)	cysteine protease	0.0389	0.5724	0.5724
Schistosoma mansoni	cathepsin F (C01 family)	0.0266	0.3403	0.3403
Echinococcus granulosus	cathepsin l1	0.0266	0.3403	0.3403
Brugia malayi	Papain family cysteine protease containing protein	0.0209	0.232	0.232
Loa Loa (eye worm)	ctsf protein	0.0389	0.5724	0.5724
Entamoeba histolytica	cysteine protease, putative	0.0209	0.232	0.4054
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0266	0.3403	0.3403
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0389	0.5724	0.5724
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0389	0.5724	1
Giardia lamblia	Cathepsin B precursor	0.025	0.3093	1
Loa Loa (eye worm)	hypothetical protein	0.0389	0.5724	0.5724
Plasmodium vivax	vivapain-3	0.0209	0.232	0.4054
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0389	0.5724	0.5724
Plasmodium vivax	vivapain-2	0.0389	0.5724	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0617	1	1
Entamoeba histolytica	cysteine proteinase 2	0.0209	0.232	0.4054
Onchocerca volvulus		0.0389	0.5724	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0266	0.3403	0.3403
Entamoeba histolytica	cysteine protease, putative	0.0209	0.232	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0389	0.5724	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0389	0.5724	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0389	0.5724	0.5724
Entamoeba histolytica	cysteine protease, putative	0.0209	0.232	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0389	0.5724	1
Mycobacterium tuberculosis	Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase)	0.0197	0.2111	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0389	0.5724	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0389	0.5724	1
Entamoeba histolytica	cysteine protease, putative	0.0209	0.232	0.4054
Brugia malayi	Cathepsin L-like precursor	0.0389	0.5724	0.5724
Onchocerca volvulus		0.0266	0.3403	0.5946

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1200 nM	Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay	ChEMBL.	16949285
IC50 (binding)	= 1200 nM	Inhibition of human recombinant soluble epoxide hydrolase by kinetic fluorescent assay	ChEMBL.	16949285
Inhibition (binding)	= 4 %	Inhibition of human recombinant soluble epoxide hydrolase at 100 nM by end-point fluorescent assay	ChEMBL.	16949285
Inhibition (binding)	= 4 %	Inhibition of human recombinant soluble epoxide hydrolase at 100 nM by end-point fluorescent assay	ChEMBL.	16949285

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: CHEMBL221446

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 413156