TDR Targets

Basic information

Technical information

TDR Targets ID: 781559
Name: 6-(2-hydroxyethyl)-2,4,8-trimethyl-7-(4-methy lphenyl)purino[8,7-b]imidazole-1,3-dione
MW: 367.402 | Formula: C19H21N5O3
H donors: 1 H acceptors: 4 LogP: 2.15 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OCCn1c2nc3c(n2c(c1c1ccc(cc1)C)C)c(=O)n(c(=O)n3C)C
InChi: 1S/C19H21N5O3/c1-11-5-7-13(8-6-11)14-12(2)24-15-16(20-18(24)23(14)9-10-25)21(3)19(27)22(4)17(15)26/h5-8,25H,9-10H2,1-4H3
InChiKey: IZHCHBXHPWXDED-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

6-(2-hydroxyethyl)-2,4,8-trimethyl-7-(4-methylphenyl)purino[8,7-b]imidazole-1,3-quinone
ZINC04626116
A3957/0168616
NCGC00141779-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	relaxin/insulin-like family peptide receptor 1	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
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0963	0.5
Brugia malayi	Carboxylesterase family protein	0.0023	0.0351	0.0351
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0963	0.5
Brugia malayi	hypothetical protein	0.003	0.0963	0.0963
Loa Loa (eye worm)	carboxylesterase	0.0137	1	1
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0963	0.5
Echinococcus granulosus	acetylcholinesterase	0.0137	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.3479	0.3479
Echinococcus multilocularis	acetylcholinesterase	0.0137	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.0351	0.0351
Brugia malayi	Carboxylesterase family protein	0.0023	0.0351	0.0351
Brugia malayi	Carboxylesterase family protein	0.0023	0.0351	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0137	1	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0023	0.0351	0.0351
Schistosoma mansoni	BC026374 protein (S09 family)	0.0023	0.0351	0.0351
Echinococcus granulosus	neuroligin	0.0023	0.0351	0.0351
Loa Loa (eye worm)	hypothetical protein	0.006	0.3479	0.3479
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1869	0.1869
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0023	0.0351	0.0351
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1869	0.1869
Echinococcus multilocularis	acetylcholinesterase	0.0137	1	1
Onchocerca volvulus		0.0023	0.0351	0.5
Mycobacterium ulcerans	carboxylesterase, LipT	0.0023	0.0351	0.5
Brugia malayi	Carboxylesterase family protein	0.0137	1	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0023	0.0351	0.0351
Leishmania major	hypothetical protein, conserved	0.003	0.0963	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0963	0.0963
Trichomonas vaginalis	spcc417.12 protein, putative	0.0023	0.0351	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0351	0.0351
Brugia malayi	hypothetical protein	0.0023	0.0351	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0351	0.0351
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.0963	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0351	0.0351
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0963	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.3479	0.3479
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.3479	0.3479
Brugia malayi	hypothetical protein	0.002	0.0051	0.0051
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0023	0.0351	0.5
Onchocerca volvulus		0.0023	0.0351	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0351	0.0351
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0023	0.0351	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0137	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0137	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.0351	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0351	0.0351
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0023	0.0351	0.0351
Echinococcus multilocularis	neuroligin	0.0023	0.0351	0.0351
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0963	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0023	0.0351	0.0351
Onchocerca volvulus		0.0023	0.0351	0.5
Echinococcus granulosus	acetylcholinesterase	0.0137	1	1
Onchocerca volvulus		0.0023	0.0351	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0137	1	1
Loa Loa (eye worm)	carboxylesterase	0.0023	0.0351	0.0351
Echinococcus granulosus	carboxylesterase 5A	0.0137	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.0351	0.0351
Loa Loa (eye worm)	carboxylesterase	0.0023	0.0351	0.0351
Echinococcus granulosus	para nitrobenzyl esterase	0.0023	0.0351	0.0351
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0023	0.0351	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0023	0.0351	0.0351
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0963	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0023	0.0351	0.5
Onchocerca volvulus		0.0023	0.0351	0.5
Schistosoma mansoni	gliotactin	0.0023	0.0351	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0351	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0137	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0351	0.0351
Schistosoma mansoni	acetylcholinesterase	0.0023	0.0351	0.0351
Schistosoma mansoni	hypothetical protein	0.0041	0.1869	0.1869
Brugia malayi	Carboxylesterase family protein	0.0023	0.0351	0.0351

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.7783 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	6.3096 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 17.7828 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1552221
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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 781559