TDR Targets

Basic information

Technical information

TDR Targets ID: 432397
Name: 1-(1-adamantyl)-3-[4-(4-fluorophenoxy)butyl]u rea
MW: 360.466 | Formula: C21H29FN2O2
H donors: 2 H acceptors: 1 LogP: 4.52 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)NCCCCOc1ccc(cc1)F
InChi: 1S/C21H29FN2O2/c22-18-3-5-19(6-4-18)26-8-2-1-7-23-20(25)24-21-12-15-9-16(13-21)11-17(10-15)14-21/h3-6,15-17H,1-2,7-14H2,(H2,23,24,25)
InChiKey: PVCKSZSZTVYJKW-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 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
Schistosoma mansoni	hypothetical protein	0.0015	0.0164	0.0228
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0043	0.1688	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0018	0.036	0.0499
Schistosoma mansoni	thyroid hormone receptor	0.0145	0.7177	0.993
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0018	0.036	0.0514
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0075	0.3399	0.4851
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0127	0.6196	0.8842
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0043	0.1688	0.5
Loa Loa (eye worm)	acetyltransferase	0.0146	0.7227	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0018	0.036	0.0499
Brugia malayi	Steroid receptor seven-up type 2	0.0018	0.036	0.0499
Echinococcus multilocularis	acetylcholinesterase	0.0068	0.305	0.422
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0018	0.036	0.0499
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0018	0.036	0.0499
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.036	0.0499
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.036	0.0499
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0018	0.036	0.0499
Brugia malayi	Carboxylesterase family protein	0.0068	0.305	0.422
Entamoeba histolytica	acetyltransferase, GNAT family	0.0039	0.1495	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.1437	0.1988
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0018	0.036	0.0499
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0018	0.036	0.0499
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0018	0.036	0.0499
Loa Loa (eye worm)	hypothetical protein	0.0068	0.305	0.422
Schistosoma mansoni	retinoic acid receptor RXR	0.0018	0.036	0.0499
Brugia malayi	Protein kinase domain containing protein	0.0015	0.0164	0.0228
Loa Loa (eye worm)	hypothetical protein	0.0068	0.305	0.422
Loa Loa (eye worm)	hypothetical protein	0.0018	0.036	0.0499
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0018	0.036	0.0819
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0018	0.036	0.0499
Schistosoma mansoni	RAR-like nuclear receptor	0.0018	0.036	0.0499
Brugia malayi	Death domain containing protein	0.0015	0.0164	0.0228
Echinococcus multilocularis	netrin receptor unc 5	0.0015	0.0164	0.0228
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0018	0.036	0.0499
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.036	0.0499
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0018	0.036	0.0499
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0018	0.036	0.0499
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0018	0.036	0.0499
Loa Loa (eye worm)	hypothetical protein	0.0018	0.036	0.0499
Brugia malayi	Common central domain of tyrosinase family protein	0.0093	0.4401	0.609
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0018	0.036	0.0499
Brugia malayi	ShTK domain containing protein	0.0093	0.4401	0.609
Schistosoma mansoni	netrin receptor unc5	0.0015	0.0164	0.0228
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0043	0.1688	0.5
Echinococcus multilocularis	Ankyrin	0.0015	0.0171	0.0237
Onchocerca volvulus	Protein ultraspiracle homolog	0.0018	0.036	0.0819
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0171	0.0237
Brugia malayi	ecdysteroid receptor	0.0018	0.036	0.0499
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0043	0.1688	1
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.1437	0.1988
Brugia malayi	acetyltransferase, GNAT family protein	0.0146	0.7227	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.4401	0.609
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0145	0.7177	0.993
Brugia malayi	hypothetical protein	0.0038	0.1437	0.1988
Echinococcus multilocularis	ecdysone induced protein 78C	0.0018	0.036	0.0499
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0142	0.7007	1
Loa Loa (eye worm)	carboxylesterase	0.0068	0.305	0.422
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.0807	0.1117
Loa Loa (eye worm)	hypothetical protein	0.0018	0.036	0.0499
Loa Loa (eye worm)	hypothetical protein	0.0093	0.4401	0.609
Brugia malayi	Uncoordinated protein 44	0.0015	0.0164	0.0228
Onchocerca volvulus		0.0093	0.4401	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0018	0.036	0.0499
Echinococcus multilocularis	FTZ F1 alpha	0.0018	0.036	0.0499
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0018	0.036	0.0499
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0043	0.1688	0.2408
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.036	0.0514
Giardia lamblia	Histone acetyltransferase GCN5	0.0039	0.1495	0.5
Onchocerca volvulus		0.0093	0.4401	1
Schistosoma mansoni	tyrosinase precursor	0.0093	0.4401	0.609
Loa Loa (eye worm)	hypothetical protein	0.0018	0.036	0.0499
Loa Loa (eye worm)	hypothetical protein	0.0018	0.036	0.0499
Onchocerca volvulus	Bile acid receptor homolog	0.0018	0.036	0.0819
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0015	0.0171	0.0237
Onchocerca volvulus	Netrin receptor homolog	0.0015	0.0164	0.0374
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0015	0.0164	0.0228
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.036	0.0514
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0164	0.0228
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0018	0.036	0.0499
Echinococcus granulosus	acetylcholinesterase	0.0068	0.305	0.4353
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0018	0.036	0.0499
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0018	0.036	0.0499
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0093	0.4401	0.609
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0018	0.036	0.0499
Loa Loa (eye worm)	steroid hormone receptor	0.0018	0.036	0.0499
Loa Loa (eye worm)	ShTK domain-containing protein	0.0093	0.4401	0.609
Echinococcus multilocularis	acetylcholinesterase	0.0068	0.305	0.422
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0018	0.036	0.0514
Mycobacterium ulcerans	epoxide hydrolase EphA	0.0197	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0018	0.036	0.0514
Schistosoma mansoni	ankyrin 23/unc44	0.0015	0.0164	0.0228
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.036	0.0499
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0043	0.1688	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0018	0.036	0.0499
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0015	0.0164	0.0228
Echinococcus granulosus	FTZ F1 alpha	0.0018	0.036	0.0514
Onchocerca volvulus		0.0093	0.4401	1
Schistosoma mansoni	coup transcription factor	0.0018	0.036	0.0499
Brugia malayi	nuclear hormone receptor	0.0018	0.036	0.0499
Echinococcus granulosus	Ankyrin	0.0015	0.0171	0.0244
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0075	0.3399	0.4703
Echinococcus granulosus	acetylcholinesterase	0.0068	0.305	0.4353
Echinococcus granulosus	carboxylesterase 5A	0.0068	0.305	0.4353
Schistosoma mansoni	nuclear hormone receptor	0.0018	0.036	0.0499
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.036	0.0499
Brugia malayi	steroid hormone receptor	0.0018	0.036	0.0499
Onchocerca volvulus		0.0018	0.036	0.0819
Schistosoma mansoni	thyroid hormone receptor	0.0145	0.7177	0.993
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0018	0.036	0.0499
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0015	0.0164	0.0228
Plasmodium falciparum	histone acetyltransferase GCN5	0.0039	0.1495	0.5
Schistosoma mansoni	hypothetical protein	0.0038	0.1437	0.1988
Schistosoma mansoni	tyrosinase precursor	0.0093	0.4401	0.609
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.036	0.0499
Loa Loa (eye worm)	hypothetical protein	0.0018	0.036	0.0499
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0093	0.4401	0.609
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0127	0.6196	0.8573
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0093	0.4401	0.609
Loa Loa (eye worm)	tyrosinase 1	0.0093	0.4401	0.609
Loa Loa (eye worm)	hypothetical protein	0.0018	0.036	0.0499
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0018	0.036	0.0499
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0015	0.0164	0.0235
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0146	0.7227	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.036	0.0499
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0018	0.036	0.0499
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.1437	0.2051
Onchocerca volvulus		0.0093	0.4401	1
Echinococcus multilocularis	carboxylesterase 5A	0.0068	0.305	0.422
Loa Loa (eye worm)	ShTK domain-containing protein	0.0093	0.4401	0.609
Echinococcus granulosus	death domain containing protein	0.0015	0.0164	0.0235
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0018	0.036	0.0514
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0018	0.036	0.0514
Echinococcus granulosus	netrin receptor unc 5	0.0015	0.0164	0.0235
Brugia malayi	Cytochrome P450 family protein	0.0027	0.0807	0.1117
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0018	0.036	0.0514
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0018	0.036	0.0499
Loa Loa (eye worm)	hypothetical protein	0.0018	0.036	0.0499
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0018	0.036	0.0499
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0018	0.036	0.0499
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0093	0.4401	0.609
Loa Loa (eye worm)	acetylcholinesterase 1	0.0068	0.305	0.422
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0146	0.7227	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0068	0.305	0.422
Schistosoma mansoni	hypothetical protein	0.0127	0.6196	0.8573
Brugia malayi	Carboxylesterase family protein	0.0068	0.305	0.422
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.036	0.0499
Brugia malayi	nuclear receptor NHR-88	0.0018	0.036	0.0499

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.9 nM	Inhibition of human recombinant soluble epoxide hydrolase	ChEMBL.	17616115
IC50 (binding)	= 3.9 nM	Inhibition of human recombinant soluble epoxide hydrolase	ChEMBL.	17616115
IC50 (binding)	= 11.1 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
MIC (functional)	= 2.25 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Ra	ChEMBL.	22522007

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: CHEMBL387810
PubChem: 16756389

Bibliographic References

2 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 432397