TDR Targets

Basic information

Technical information

TDR Targets ID: 434425
Name: 1-(1-adamantyl)-3-[4-[2-(2-ethoxyethoxy)ethox y]phenyl]urea
MW: 402.527 | Formula: C23H34N2O4
H donors: 2 H acceptors: 1 LogP: 3.64 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCOCCOCCOc1ccc(cc1)NC(=O)NC12CC3CC(C2)CC(C1)C3
InChi: 1S/C23H34N2O4/c1-2-27-7-8-28-9-10-29-21-5-3-20(4-6-21)24-22(26)25-23-14-17-11-18(15-23)13-19(12-17)16-23/h3-6,17-19H,2,7-16H2,1H3,(H2,24,25,26)
InChiKey: YGPOWVXRZIFBIU-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
Brugia malayi	Tubulin beta-1 chain	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0027	0.0064	1
Echinococcus multilocularis	beta tubulin	0.0027	0.0064	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0027	0.0064	1
Loa Loa (eye worm)	tubulin beta chain	0.0027	0.0064	1
Schistosoma mansoni	tubulin subunit beta	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1
Plasmodium falciparum	tubulin beta chain	0.0027	0.0064	1
Echinococcus granulosus	tubulin subunit beta	0.0027	0.0064	1
Trypanosoma brucei	beta tubulin	0.0027	0.0064	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0027	0.0064	1
Mycobacterium ulcerans	3-dehydroquinate dehydratase	0.2552	1	1
Trypanosoma brucei	beta tubulin	0.0027	0.0064	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0027	0.0064	1
Schistosoma mansoni	tubulin subunit beta	0.0027	0.0064	1
Plasmodium vivax	tubulin beta chain, putative	0.0027	0.0064	1
Trypanosoma brucei	beta tubulin	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0027	0.0064	1
Brugia malayi	beta-tubulin, identical	0.0027	0.0064	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0027	0.0064	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1
Echinococcus granulosus	beta tubulin	0.0027	0.0064	1
Trypanosoma cruzi	beta tubulin, putative	0.0027	0.0064	1
Echinococcus granulosus	beta tubulin	0.0027	0.0064	1
Trichomonas vaginalis	tubulin, putative	0.0027	0.0064	1
Toxoplasma gondii	beta tubulin	0.0027	0.0064	1
Schistosoma mansoni	tubulin subunit beta	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1
Echinococcus multilocularis	beta tubulin	0.0027	0.0064	1
Giardia lamblia	Beta tubulin	0.0027	0.0064	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0027	0.0064	1
Entamoeba histolytica	tubulin family protein	0.0027	0.0064	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1
Echinococcus granulosus	tubulin beta 1 chain	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0027	0.0064	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0027	0.0064	1
Schistosoma mansoni	tubulin subunit beta	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1
Toxoplasma gondii	beta-tubulin, putative	0.0027	0.0064	1
Schistosoma mansoni	tubulin subunit beta	0.0027	0.0064	1
Echinococcus multilocularis	tubulin subunit beta	0.0027	0.0064	1
Loa Loa (eye worm)	BEN-1 protein	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0027	0.0064	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1
Trypanosoma brucei	beta tubulin	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0027	0.0064	1
Giardia lamblia	Beta tubulin	0.0027	0.0064	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0027	0.0064	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0027	0.0064	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0027	0.0064	1
Schistosoma mansoni	tubulin subunit beta	0.0027	0.0064	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0027	0.0064	1
Giardia lamblia	Beta tubulin	0.0027	0.0064	1
Loa Loa (eye worm)	beta-tubulin	0.0027	0.0064	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1
Mycobacterium tuberculosis	3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase)	0.2552	1	1
Entamoeba histolytica	tubulin family protein	0.0027	0.0064	1
Loa Loa (eye worm)	BEN-1 protein	0.0027	0.0064	1
Leishmania major	beta tubulin	0.0027	0.0064	1

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 2900 min.g.nM/mg	AUC in rat at 5 mg/kg, po	ChEMBL.	17894481
AUC (ADMET)	= 34000 min.g.nM/mg	AUC in dog at 0.3 mg/kg, po	ChEMBL.	17894481
IC50 (binding)	= 1.1 nM	Inhibition of human soluble epoxide hydrolase by fluorescence assay	ChEMBL.	19216074
IC50 (binding)	= 1.8 nM	Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay	ChEMBL.	17894481
IC50 (binding)	= 1.8 nM	Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay	ChEMBL.	17894481
IC50 (binding)	= 1.8 nM	Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis	ChEMBL.	22522007
LogP	= 3.9	Partition coefficient, log P of the compound	ChEMBL.	17894481
MIC (functional)	= 10 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Ra	ChEMBL.	22522007
Solubility	= 19 ug ml-1	Solubility in sodium phosphate buffer at pH 7	ChEMBL.	17894481
Stabilty (ADMET)	= 70 %	Stability in human liver S9 fraction at 100 uM after 1 hr	ChEMBL.	17894481
Stabilty (ADMET)	= 88 %	Stability in human liver microsomes at 100 uM after 1 hr	ChEMBL.	17894481
t1/2 (ADMET)	= 320 min	Elimination half life in dog at 0.3 mg/kg, po	ChEMBL.	17894481
t1/2 (ADMET)	= 580 min	Elimination half life in rat at 5 mg/kg, po	ChEMBL.	17894481

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: CHEMBL438867
PubChem: 23631654

Bibliographic References

3 literature references were 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 434425