TDR Targets

Basic information

Technical information

TDR Targets ID: 1453021
Name: 3-(4-fluorophenyl)-N-[[1-[(2-methylphenyl)met hyl]piperidin-4-yl]methyl]-[1,2]oxazolo[4,5-e ]pyrimidin-4-amine
MW: 431.505 | Formula: C25H26FN5O
H donors: 1 H acceptors: 3 LogP: 5.04 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)c1noc2c1c(NCC1CCN(CC1)Cc1ccccc1C)ncn2
InChi: 1S/C25H26FN5O/c1-17-4-2-3-5-20(17)15-31-12-10-18(11-13-31)14-27-24-22-23(19-6-8-21(26)9-7-19)30-32-25(22)29-16-28-24/h2-9,16,18H,10-15H2,1H3,(H,27,28,29)
InChiKey: ZCKPROQHYWJFMV-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

3-(4-fluorophenyl)-N-[[1-[(2-methylphenyl)methyl]-4-piperidyl]methyl]isoxazolo[4,5-e]pyrimidin-4-amine
3-(4-fluorophenyl)-N-[[1-[(2-methylphenyl)methyl]-4-piperidinyl]methyl]-4-isoxazolo[4,5-e]pyrimidinamine
[3-(4-fluorophenyl)isoxazolo[4,5-e]pyrimidin-4-yl]-[[1-(2-methylbenzyl)-4-piperidyl]methyl]amine
E899-0351
NCGC00126349-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	thyroid hormone receptor, beta	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	expressed protein	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	thyroid hormone receptor alpha	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_134830	All targets in OG5_134830

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	photoreceptor-specific nuclear receptor	thyroid hormone receptor, beta	461 aa	414 aa	24.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0108	0.024
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0108	0.0221
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0712	0.146
Echinococcus granulosus	Aminotransferase class III	0.0047	0.1186	0.2639
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0108	0.0203
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0108	0.024
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0108	0.0203
Brugia malayi	ecdysteroid receptor	0.0012	0.0108	0.0203
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.0108	0.0203
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0712	0.146
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0108	0.0203
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0108	0.0221
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.4877	1
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0712	0.146
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0328	1	0.5
Schistosoma mansoni	hypothetical protein	0.0043	0.1088	0.2231
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0108	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0108	0.0203
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0108	0.0203
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0712	0.134
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0108	0.0221
Brugia malayi	N-terminal motif family protein	0.0178	0.5312	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0108	0.0203
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0108	0.0221
Echinococcus multilocularis	Aminotransferase class III	0.0047	0.1186	0.2431
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0108	0.0203
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0108	0.0203
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0108	0.0221
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0108	0.0203
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0108	0.024
Loa Loa (eye worm)	hypothetical protein	0.0068	0.1857	0.3496
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0108	0.024
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0108	0.0203
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0108	0.0221
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0047	0.1186	0.2232
Entamoeba histolytica	hypothetical protein	0.0043	0.1088	0.5
Schistosoma mansoni	coup transcription factor	0.0012	0.0108	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0108	0.0203
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0108	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0108	0.0203
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0108	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0108	0.0203
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.1088	0.2421
Entamoeba histolytica	hypothetical protein	0.0043	0.1088	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0108	0.024
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0712	0.1584
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0108	0.0203
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0108	0.0203
Schistosoma mansoni	hypothetical protein	0.0031	0.0712	0.146
Schistosoma mansoni	hypothetical protein	0.0068	0.1857	0.3808
Brugia malayi	hypothetical protein	0.0043	0.1088	0.2048
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0108	0.0221
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0328	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0108	0.0203
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0108	0.0203
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0108	0.0221
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0108	0.0221
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0108	0.0221
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.1857	0.3496
Onchocerca volvulus		0.0012	0.0108	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0178	0.5312	1
Echinococcus multilocularis	ornithine aminotransferase	0.0047	0.1186	0.2431
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0164	0.4877	1
Echinococcus granulosus	ornithine aminotransferase	0.0047	0.1186	0.2639
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0712	0.134
Toxoplasma gondii	ornithine aminotransferase, mitochondrial precursor, putative	0.0047	0.1186	1
Brugia malayi	nuclear hormone receptor	0.0012	0.0108	0.0203
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0178	0.5312	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0108	0.0203
Schistosoma mansoni	hypothetical protein	0.0031	0.0712	0.146
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.0108	0.0203
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0712	0.1584
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0712	0.134
Schistosoma mansoni	hypothetical protein	0.0152	0.4494	0.9215
Mycobacterium ulcerans	hypothetical protein	0.0328	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0108	0.0203
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0108	0.024
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0099	0.2844	0.5354
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0108	0.024
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0712	0.134
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0108	0.0203
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0108	0.024
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0108	0.0203
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0108	0.0221
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0108	0.0203
Echinococcus multilocularis	ornithine aminotransferase	0.0047	0.1186	0.2431
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0099	0.2844	0.5354
Plasmodium vivax	ornithine aminotransferase, putative	0.0047	0.1186	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0108	0.0221
Wolbachia endosymbiont of Brugia malayi	acetylornithine transaminase protein	0.0047	0.1186	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0099	0.2844	0.5354
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.1088	0.2231
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0328	1	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.1088	0.2231
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.4494	1
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0047	0.1186	0.2431
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0108	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0108	0.0203
Plasmodium falciparum	ornithine aminotransferase	0.0047	0.1186	0.5
Echinococcus granulosus	GPCR family 2	0.0031	0.0712	0.1584
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0108	0.0203
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0108	0.0203
Schistosoma mansoni	hypothetical protein	0.0031	0.0712	0.146
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0108	0.0203
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0108	0.0221
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0108	0.0221
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.4494	0.9215
Loa Loa (eye worm)	hypothetical protein	0.0099	0.2844	0.5354
Chlamydia trachomatis	glutamate-1-semialdehyde-2,1-aminomutase	0.0047	0.1186	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0108	0.0203
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0108	0.0203
Entamoeba histolytica	hypothetical protein	0.0043	0.1088	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0108	0.0221
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0108	0.0203
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.0108	0.0203
Brugia malayi	steroid hormone receptor	0.0012	0.0108	0.0203
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.4877	1
Mycobacterium tuberculosis	Probable aminotransferase	0.0328	1	1
Entamoeba histolytica	hypothetical protein	0.0043	0.1088	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0108	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0108	0.0203
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0108	0.024
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0108	0.0221
Schistosoma mansoni	hypothetical protein	0.0031	0.0712	0.146

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.0708 um	PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	4.1095 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (binding)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference

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: CHEMBL1589884

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1453021