TDR Targets

Basic information

Technical information

TDR Targets ID: 1516101
Name: N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-[1, 2]oxazolo[4,5-e]pyrimidin-4-amine
MW: 314.339 | Formula: C16H18N4O3
H donors: 1 H acceptors: 3 LogP: 2.94 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(OC)ccc1CCNc1ncnc2c1c(C)no2
InChi: 1S/C16H18N4O3/c1-10-14-15(18-9-19-16(14)23-20-10)17-7-6-11-4-5-12(21-2)8-13(11)22-3/h4-5,8-9H,6-7H2,1-3H3,(H,17,18,19)
InChiKey: GGSFMFIFDNFXAB-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

N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-isoxazolo[4,5-e]pyrimidin-4-amine
N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-4-isoxazolo[4,5-e]pyrimidinamine
2-(2,4-dimethoxyphenyl)ethyl-(3-methylisoxazolo[4,5-e]pyrimidin-4-yl)amine
E944-0291
NCGC00126601-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196

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
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0022	0.5
Brugia malayi	hypothetical protein	0.0043	0.6658	0.665
Loa Loa (eye worm)	hypothetical protein	0.001	0.0022	0.0022
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0022	0.5
Plasmodium vivax	multidrug resistance protein 1, putative	0.001	0.0022	0.5
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.001	0.0022	0.5
Trichomonas vaginalis	abcb9, putative	0.001	0.0022	0.5
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.001	0.0022	0.5
Onchocerca volvulus		0.001	0.0022	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0022	0.5
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.001	0.0022	0.5
Leishmania major	p-glycoprotein	0.001	0.0022	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0022	0.0033
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0022	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.6658	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0022	0.0022
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.62	0.6192
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0022	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0022	0.0033
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0022	0.0033
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0022	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.6658	1
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0022	0.0033
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.001	0.0022	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.179	0.2689
Trichomonas vaginalis	taga, putative	0.001	0.0022	0.5
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.0022	0.0033
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0022	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.179	0.2664
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0022	0.5
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.001	0.0022	0.5
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.001	0.0022	0.5
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.0022	0.0033
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.179	0.2689
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.179	0.2689
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0022	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0022	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0022	0.0033
Schistosoma mansoni	hypothetical protein	0.0019	0.179	0.2664
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.179	0.1772
Schistosoma mansoni	hypothetical protein	0.0041	0.62	0.931
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0022	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0022	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0.6658	1
Schistosoma mansoni	hypothetical protein	0.0019	0.179	0.2664
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0022	0.0033
Entamoeba histolytica	hypothetical protein	0.0043	0.6658	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.179	0.179
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0022	0.0033
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0022	0.5
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.001	0.0022	0.0022
Entamoeba histolytica	hypothetical protein	0.0043	0.6658	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0022	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0022	0.0033
Plasmodium falciparum	multidrug resistance protein 1	0.001	0.0022	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.179	0.1772
Loa Loa (eye worm)	hypothetical protein	0.0019	0.179	0.179
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.179	0.2689
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0022	0.0033
Trichomonas vaginalis	abcb9, putative	0.001	0.0022	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0022	0.0033
Loa Loa (eye worm)	multidrug resistance protein 3	0.001	0.0022	0.0022
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.6658	1
Schistosoma mansoni	hypothetical protein	0.0043	0.6658	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0022	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0022	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0022	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0022	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.62	0.62
Trichomonas vaginalis	abcb9, putative	0.001	0.0022	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0.6658	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0022	0.5
Echinococcus granulosus	GPCR family 2	0.0019	0.179	0.2689
Echinococcus multilocularis	GPCR, family 2	0.0019	0.179	0.2689
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0022	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.179	0.2664
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0022	0.5
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.001	0.0022	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0022	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0022	0.0033
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0022	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0022	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0022	0.0033

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.0596 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	112.2018 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1706265

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1516101