TDR Targets

Basic information

Technical information

TDR Targets ID: 781432
Name: 8-(3-hydroxyphenoxy)-1,3,7-trimethylpurine-2, 6-dione
MW: 302.285 | Formula: C14H14N4O4
H donors: 1 H acceptors: 4 LogP: 1.08 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Oc1cccc(c1)Oc1nc2c(n1C)c(=O)n(c(=O)n2C)C
InChi: 1S/C14H14N4O4/c1-16-10-11(17(2)14(21)18(3)12(10)20)15-13(16)22-9-6-4-5-8(19)7-9/h4-7,19H,1-3H3
InChiKey: DNECZNRQYXUICE-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

8-(3-hydroxyphenoxy)-1,3,7-trimethyl-purine-2,6-dione
8-(3-hydroxyphenoxy)-1,3,7-trimethyl-xanthine
SMR000525052
A3902/0166009
8-(3-Hydroxy-phenoxy)-1,3,7-trimethyl-3,7-dihydro-purine-2,6-dione
BAS 13028053
MLS001208824

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	multiple endocrine neoplasia I		No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Schistosoma japonicum	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913

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
Echinococcus granulosus	dnaJ subfamily B	0.0494	0.6257	0.6239
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.3491	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0133	0.1637	1
Trichomonas vaginalis	esterase, putative	0.0043	0.0493	0.2849
Echinococcus granulosus	neuroligin	0.0133	0.1637	0.1598
Leishmania major	hypothetical protein, conserved	0.0043	0.0493	0.5
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0493	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0493	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0786	1	1
Loa Loa (eye worm)	hypothetical protein	0.0786	1	1
Loa Loa (eye worm)	hypothetical protein	0.0133	0.1637	0.1575
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0493	0.5
Onchocerca volvulus		0.0043	0.0493	0.0896
Echinococcus multilocularis	cpg binding protein	0.0037	0.0405	0.0361
Brugia malayi	Carboxylesterase family protein	0.0133	0.1637	0.1576
Loa Loa (eye worm)	hypothetical protein	0.0133	0.1637	0.1575
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0493	0.2849
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0133	0.1637	1
Loa Loa (eye worm)	hypothetical protein	0.0133	0.1637	0.1575
Loa Loa (eye worm)	hypothetical protein	0.0786	1	1
Loa Loa (eye worm)	hypothetical protein	0.0133	0.1637	0.1575
Echinococcus granulosus	carboxylesterase 5A	0.0786	1	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0133	0.1637	0.1598
Schistosoma mansoni	acetylcholinesterase	0.0133	0.1637	0.1637
Brugia malayi	Carboxylesterase family protein	0.0133	0.1637	0.1576
Onchocerca volvulus		0.0133	0.1637	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0133	0.1637	0.1637
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0493	0.2849
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0493	0.0422
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0493	0.0493
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0493	0.2849
Schistosoma mansoni	hypothetical protein	0.0494	0.6257	0.6257
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0074	0.0027
Brugia malayi	hypothetical protein	0.0133	0.1637	0.1576
Schistosoma mansoni	cpg binding protein	0.0035	0.038	0.038
Schistosoma mansoni	cpg binding protein	0.0037	0.0405	0.0405
Onchocerca volvulus		0.0043	0.0493	0.0896
Schistosoma mansoni	cpg binding protein	0.0037	0.0405	0.0405
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0133	0.1637	0.1598
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0493	0.2849
Echinococcus granulosus	BC026374 protein S09 family	0.0133	0.1637	0.1598
Loa Loa (eye worm)	carboxylesterase	0.0133	0.1637	0.1575
Echinococcus multilocularis	acetylcholinesterase	0.0786	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0493	0.0422
Onchocerca volvulus		0.0133	0.1637	1
Echinococcus granulosus	acetylcholinesterase	0.0786	1	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0133	0.1637	0.1598
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0133	0.1637	0.1637
Echinococcus multilocularis	neuroligin	0.0133	0.1637	0.1598
Brugia malayi	Carboxylesterase family protein	0.0786	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0493	0.0422
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0493	0.0448
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0133	0.1637	0.3816
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0493	0.0422
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0133	0.1637	0.1637
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0133	0.1637	0.1598
Echinococcus multilocularis	dnaJ subfamily B	0.0494	0.6257	0.6239
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.0777	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0786	1	1
Brugia malayi	CXXC zinc finger family protein	0.0035	0.038	0.031
Mycobacterium ulcerans	carboxylesterase, LipT	0.0133	0.1637	1
Schistosoma mansoni	gliotactin	0.0133	0.1637	0.1637
Onchocerca volvulus		0.0133	0.1637	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0493	0.2849
Loa Loa (eye worm)	hypothetical protein	0.0133	0.1637	0.1575
Brugia malayi	Carboxylesterase family protein	0.0133	0.1637	0.1576
Loa Loa (eye worm)	hypothetical protein	0.0133	0.1637	0.1575
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.0878	0.0878
Echinococcus granulosus	acetylcholinesterase	0.0786	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0493	0.0422
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0493	0.0448
Loa Loa (eye worm)	hypothetical protein	0.0133	0.1637	0.1575
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0133	0.1637	0.3816
Loa Loa (eye worm)	carboxylesterase	0.0133	0.1637	0.1575
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0493	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0493	0.0422
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0133	0.1637	0.1637
Echinococcus granulosus	cpg binding protein	0.0037	0.0405	0.0361
Echinococcus multilocularis	carboxylesterase 5A	0.0786	1	1
Onchocerca volvulus		0.0133	0.1637	1
Brugia malayi	beta-lactamase	0.0043	0.0493	0.0424
Brugia malayi	beta-lactamase family protein	0.0043	0.0493	0.0424
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0493	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0047	0.0047
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.038	0.0309
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0133	0.1637	0.3816
Onchocerca volvulus		0.0043	0.0493	0.0896
Onchocerca volvulus		0.0133	0.1637	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0074	0.0027
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0493	0.0422
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0493	0.0493
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0493	0.5
Brugia malayi	beta-lactamase family protein	0.0043	0.0493	0.0424
Brugia malayi	Carboxylesterase family protein	0.0133	0.1637	0.1576
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0493	0.5
Loa Loa (eye worm)	carboxylesterase	0.0786	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0786	1	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0133	0.1637	0.1637
Echinococcus multilocularis	para nitrobenzyl esterase	0.0133	0.1637	0.1598
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0493	0.0422

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 195 um	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]	ChEMBL.	No reference
Potency (functional)	= 0.631 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	= 1.122 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1339302
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 781432