TDR Targets

Basic information

Technical information

TDR Targets ID: 1560019
Name: 3-butyl-8-(3-methoxyphenyl)-7-methylpurine-2, 6-dione
MW: 328.366 | Formula: C17H20N4O3
H donors: 1 H acceptors: 3 LogP: 2.27 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCCCn1c(=O)[nH]c(=O)c2c1nc(n2C)c1cccc(c1)OC
InChi: 1S/C17H20N4O3/c1-4-5-9-21-15-13(16(22)19-17(21)23)20(2)14(18-15)11-7-6-8-12(10-11)24-3/h6-8,10H,4-5,9H2,1-3H3,(H,19,22,23)
InChiKey: ZGAFSKQOCCODKQ-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-butyl-8-(3-methoxyphenyl)-7-methyl-purine-2,6-dione
3-butyl-8-(3-methoxyphenyl)-7-methyl-xanthine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	protein kinase, putative	0.0047	0.1427	1
Mycobacterium ulcerans	DNA-3-methyladenine glycosylase I TagA	0.0161	0.7641	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0029	0.0404	0.0943
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0025	0.019	0.0594
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.004	0.1042	0.7075
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0025	0.019	0.1334
Brugia malayi	Carboxylesterase family protein	0.0029	0.0404	0.0366
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0025	0.019	0.0079
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0025	0.019	0.0594
Brugia malayi	Carboxylesterase family protein	0.0029	0.0404	0.0366
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0025	0.019	0.0079
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0025	0.019	0.0594
Brugia malayi	Carboxylesterase family protein	0.017	0.809	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0025	0.019	0.0079
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.004	0.1042	0.1166
Loa Loa (eye worm)	carboxylesterase	0.0029	0.0404	0.0366
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0404	0.0366
Echinococcus granulosus	acetylcholinesterase	0.017	0.809	0.8068
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0025	0.019	0.0594
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0404	0.0366
Loa Loa (eye worm)	phosphatidylinositol 3	0.0025	0.019	0.0098
Echinococcus granulosus	acetylcholinesterase	0.017	0.809	0.8068
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0047	0.1427	0.1648
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0025	0.019	0.0104
Echinococcus multilocularis	acetylcholinesterase	0.017	0.809	0.8068
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0025	0.019	0.0098
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0047	0.1427	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0029	0.0404	0.0295
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0025	0.019	0.0594
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.004	0.1042	0.1235
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0025	0.019	0.0104
Brugia malayi	Carboxylesterase family protein	0.0029	0.0404	0.0366
Mycobacterium leprae	PROBABLE DNA-3-METHYLADENINE GLYCOSYLASE I TAGA (TAG I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g	0.008	0.3205	0.5
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0047	0.1427	0.133
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.004	0.1042	0.0941
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0025	0.019	0.0098
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0025	0.019	0.0104
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0047	0.1427	1
Trichomonas vaginalis	CMGC family protein kinase	0.0047	0.1427	0.1746
Giardia lamblia	Kinase, CMGC GSK	0.0047	0.1427	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0025	0.019	0.0098
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0029	0.0404	0.0295
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0029	0.0404	0.0295
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.004	0.1042	0.7075
Loa Loa (eye worm)	acetylcholinesterase 1	0.017	0.809	1
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0404	0.0366
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0047	0.1427	0.133
Brugia malayi	Carboxylesterase family protein	0.0029	0.0404	0.0366
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0025	0.019	0.0079
Mycobacterium ulcerans	carboxylesterase, LipT	0.0029	0.0404	0.0388
Echinococcus multilocularis	acetylcholinesterase	0.017	0.809	0.8068
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.004	0.1042	0.7075
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0025	0.019	0.0104
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0025	0.019	0.0104
Brugia malayi	Carboxylesterase family protein	0.017	0.809	1
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0047	0.1427	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0025	0.019	0.0104
Trichomonas vaginalis	spcc417.12 protein, putative	0.0029	0.0404	0.0388
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0025	0.019	0.0594
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0404	0.0366
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0025	0.019	0.0104
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0025	0.019	0.0594
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0025	0.019	0.0594
Schistosoma mansoni	acetylcholinesterase	0.0029	0.0404	0.0295
Brugia malayi	hypothetical protein	0.0029	0.0404	0.0366
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0404	0.0366
Schistosoma mansoni	gliotactin	0.0029	0.0404	0.0295
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0029	0.0404	0.0943
Entamoeba histolytica	protein kinase domain containing protein	0.0047	0.1427	1
Trichomonas vaginalis	DNA-3-methyladenine glycosylase, putative	0.0161	0.7641	1
Echinococcus granulosus	protein kinase shaggy	0.0047	0.1427	0.133
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.004	0.1042	0.1235
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Echinococcus granulosus	carboxylesterase 5A	0.017	0.809	0.8068
Trichomonas vaginalis	DNA-3-methyladenine glycosylase, putative	0.0161	0.7641	1
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.004	0.1042	0.7075
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0025	0.019	0.1334
Loa Loa (eye worm)	hypothetical protein	0.0025	0.019	0.0098
Onchocerca volvulus		0.0047	0.1427	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0025	0.019	0.0104
Echinococcus multilocularis	geminin	0.0205	1	1
Plasmodium falciparum	glycogen synthase kinase 3	0.0047	0.1427	1
Echinococcus granulosus	neuroligin	0.0029	0.0404	0.0295
Echinococcus multilocularis	Zinc finger, PHD finger	0.0025	0.019	0.0079
Trichomonas vaginalis	CMGC family protein kinase	0.0047	0.1427	0.1746
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0047	0.1427	0.1648
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0025	0.019	0.0079
Brugia malayi	intracellular kinase	0.0047	0.1427	0.1648
Loa Loa (eye worm)	hypothetical protein	0.017	0.809	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0025	0.019	0.0594
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0029	0.0404	0.0295
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0404	0.0366
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0029	0.0404	0.0295
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0029	0.0404	0.0388
Schistosoma mansoni	BC026374 protein (S09 family)	0.0029	0.0404	0.0295
Echinococcus multilocularis	protein kinase shaggy	0.0047	0.1427	0.133
Trypanosoma brucei	protein kinase, putative	0.0047	0.1427	1
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.004	0.1042	0.7075
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0025	0.019	0.0594
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0025	0.019	0.0079
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0025	0.019	0.0594
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0047	0.1427	0.133
Echinococcus multilocularis	neuroligin	0.0029	0.0404	0.0295
Echinococcus granulosus	BC026374 protein S09 family	0.0029	0.0404	0.0295
Loa Loa (eye worm)	hypothetical protein	0.017	0.809	1
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.004	0.1042	0.0941
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0029	0.0404	0.0943
Entamoeba histolytica	hypothetical protein	0.0025	0.019	0.0594
Echinococcus multilocularis	para nitrobenzyl esterase	0.0029	0.0404	0.0295
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.017	0.809	0.8068
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0025	0.019	0.0594
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0029	0.0404	0.0295
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0025	0.019	0.0079
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0025	0.019	0.0104
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.004	0.1042	0.0941
Echinococcus multilocularis	carboxylesterase 5A	0.017	0.809	0.8068
Giardia lamblia	Kinase, CMGC GSK	0.0047	0.1427	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0029	0.0404	0.0295
Mycobacterium tuberculosis	Probable DNA-3-methyladenine glycosylase I TagA (tag I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g	0.008	0.3205	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0404	0.0366
Entamoeba histolytica	protein kinase domain containing protein	0.0047	0.1427	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0025	0.019	0.0079
Loa Loa (eye worm)	carboxylesterase	0.0029	0.0404	0.0366
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0029	0.0404	0.0295
Loa Loa (eye worm)	carboxylesterase	0.017	0.809	1
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0047	0.1427	1
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.004	0.1042	0.1166

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7308 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.5481 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	29.081 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	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: CHEMBL1731538

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 1560019