TDR Targets

Basic information

Technical information

TDR Targets ID: 1353106
Name: N-butyl-2-[7-(3-methylbutyl)-2,6-dioxo-3-(phe nylmethyl)purin-1-yl]acetamide
MW: 425.524 | Formula: C23H31N5O3
H donors: 1 H acceptors: 4 LogP: 3.28 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCCCNC(=O)Cn1c(=O)c2n(CCC(C)C)cnc2n(c1=O)Cc1ccccc1
InChi: 1S/C23H31N5O3/c1-4-5-12-24-19(29)15-28-22(30)20-21(25-16-26(20)13-11-17(2)3)27(23(28)31)14-18-9-7-6-8-10-18/h6-10,16-17H,4-5,11-15H2,1-3H3,(H,24,29)
InChiKey: SUHPTWSDWWVZSM-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-butyl-2-[7-isopentyl-2,6-dioxo-3-(phenylmethyl)purin-1-yl]acetamide
N-butyl-2-[7-isopentyl-2,6-dioxo-3-(phenylmethyl)-1-purinyl]acetamide
2-[3-(benzyl)-7-isoamyl-2,6-diketo-purin-1-yl]-N-butyl-acetamide
N-butyl-2-[7-(3-methylbutyl)-2,6-dioxo-3-(phenylmethyl)purin-1-yl]ethanamide
Z169928484

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	APEX nuclease (multifunctional DNA repair enzyme) 1	Starlite/ChEMBL	No references
Homo sapiens	apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Treponema pallidum	exodeoxyribonuclease (exoA)	Get druggable targets OG5_126768	All targets in OG5_126768
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	Get druggable targets OG5_126768	All targets in OG5_126768
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	Get druggable targets OG5_126768	All targets in OG5_126768
Entamoeba histolytica	exodeoxyribonuclease III, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Theileria parva	hypothetical protein	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania braziliensis	apurinic/apyrimidinic endonuclease-redox protein	Get druggable targets OG5_126768	All targets in OG5_126768
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	Get druggable targets OG5_126768	All targets in OG5_126768
Cryptosporidium hominis	dna-(apurinic or apyrimidinic site) lyase	Get druggable targets OG5_126768	All targets in OG5_126768
Trichomonas vaginalis	ap endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania mexicana	apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Candida albicans	similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium knowlesi	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	Get druggable targets OG5_126768	All targets in OG5_126768
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma mansoni	ap endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma japonicum	ko:K10771 AP endonuclease 1, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania donovani	apurinic/apyrimidinic endonuclease-redox protein	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium yoelii	putative AP endonuclease-related	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma japonicum	DNA-(apurinic or apyrimidinic site) lyase 2, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium berghei	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma congolense	apurinic/apyrimidinic endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Candida albicans	similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Brugia malayi	exodeoxyribonuclease III family protein	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	Get druggable targets OG5_126768	All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi	exonuclease III	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma mansoni	ap endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma japonicum	DNA-(apurinic or apyrimidinic site) lyase 2, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma japonicum	ko:K10772 AP endonuclease 2, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma brucei gambiense	apurinic/apyrimidinic endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Cryptosporidium parvum	conserved hypothetical protein	Get druggable targets OG5_126768	All targets in OG5_126768
Neospora caninum	hypothetical protein	Get druggable targets OG5_126768	All targets in OG5_126768
Trichomonas vaginalis	ap endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania infantum	apurinic/apyrimidinic endonuclease-redox protein	Get druggable targets OG5_126768	All targets in OG5_126768
Toxoplasma gondii	exonuclease III APE	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768

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
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0055	0.2029	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0084	0.3843	1
Echinococcus granulosus	dna polymerase eta	0.0069	0.2883	0.7503
Brugia malayi	hypothetical protein	0.003	0.0484	0.0484
Loa Loa (eye worm)	hypothetical protein	0.0084	0.3843	0.3843
Echinococcus multilocularis	dna polymerase eta	0.0069	0.2883	0.7503
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1172	0.4064
Leishmania major	DNA polymerase eta, putative	0.0069	0.2883	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1172	0.4064
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1172	0.4064
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0029	0.0392	0.1021
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0084	0.3843	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.1172	0.4064
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0484	0.1259
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0084	0.3843	1
Loa Loa (eye worm)	hypothetical protein	0.0182	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1172	0.4064
Schistosoma mansoni	peptidase Clp (S14 family)	0.0084	0.3843	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0041	0.1172	0.5774
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.1172	0.4064
Leishmania major	hypothetical protein, conserved	0.003	0.0484	0.1678
Trichomonas vaginalis	DNA polymerase eta, putative	0.0041	0.1172	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0084	0.3843	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.2883	0.2883
Trypanosoma cruzi	DNA polymerase eta, putative	0.0069	0.2883	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0484	0.1678
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0084	0.3843	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0041	0.1172	0.5774
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0084	0.3843	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0041	0.1172	0.3049
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0084	0.3843	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0041	0.1172	1
Echinococcus granulosus	dna polymerase kappa	0.0041	0.1172	0.3049
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0055	0.2029	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0029	0.0392	0.1021
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0041	0.1172	0.3049
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0367	0.1272
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.1172	0.4064
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1172	0.4064
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0084	0.3843	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0084	0.3843	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.1172	0.4064
Trypanosoma brucei	DNA polymerase eta, putative	0.0069	0.2883	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0367	0.1272
Leishmania major	DNA polymerase eta, putative	0.004	0.1095	0.3797
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0484	0.1678
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0084	0.3843	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0084	0.3843	0.5
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.004	0.1095	0.2849
Trypanosoma cruzi	DNA polymerase eta, putative	0.004	0.1095	0.3797
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1172	0.4064
Mycobacterium ulcerans	DNA polymerase IV	0.0041	0.1172	0.3049
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1172	0.4064
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1172	0.4064
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.1172	0.4064
Echinococcus granulosus	peptidase Clp S14 family	0.0055	0.2029	0.528
Giardia lamblia	DINP protein human, muc B family	0.0041	0.1172	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.1172	0.4064
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0484	0.1259
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0029	0.0392	0.1021
Trypanosoma brucei	unspecified product	0.0029	0.0367	0.1272
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0484	0.1678
Echinococcus multilocularis	dna polymerase kappa	0.0041	0.1172	0.3049
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0367	0.1272
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0084	0.3843	0.5
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0084	0.3843	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0041	0.1172	1
Leishmania major	DNA polymerase kappa, putative	0.0041	0.1172	0.4064
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0055	0.2029	0.528
Brugia malayi	Probable ClpP-like protease	0.0084	0.3843	0.3843
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0041	0.1172	0.4064
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.0484	0.1259
Brugia malayi	ImpB/MucB/SamB family protein	0.0041	0.1172	0.1172
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0484	0.1259
Schistosoma mansoni	DNA polymerase eta	0.0069	0.2883	0.7503
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0055	0.2029	0.4744
Mycobacterium ulcerans	DNA polymerase IV	0.0041	0.1172	0.3049
Trypanosoma brucei	unspecified product	0.0029	0.0367	0.1272
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0041	0.1172	0.3049
Trypanosoma brucei	unspecified product	0.0041	0.1172	0.4064
Loa Loa (eye worm)	hypothetical protein	0.003	0.0484	0.0484
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.1172	0.4064
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0041	0.1172	0.1172
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0041	0.1172	0.3049
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1172	0.4064
Brugia malayi	ImpB/MucB/SamB family protein	0.0069	0.2883	0.2883
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.1172	0.4064
Toxoplasma gondii	hypothetical protein	0.0029	0.0392	0.1021
Onchocerca volvulus		0.0182	1	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1122 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.3323 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)	2.3778 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 89.1251 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	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: CHEMBL1458243

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 1353106