TDR Targets

Basic information

Technical information

TDR Targets ID: 49648
Name: potassium 4-(2,6-dioxo-1-propyl-3,7-dihydropu rin-8-yl)benzenesulfonate
MW: 388.44 | Formula: C14H13KN4O5S
H donors: 2 H acceptors: 6 LogP: 0.66 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCCn1c(=O)[nH]c2c(c1=O)nc([nH]2)c1ccc(cc1)S(=O)(=O)[O-].[K+]
InChi: 1S/C14H14N4O5S.K/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23;/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23);/q;+1/p-1
InChiKey: CJOWSBOERSTJAR-UHFFFAOYSA-M

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

potassium 4-(2,6-diketo-1-propyl-3,7-dihydropurin-8-yl)besylate
1-Propyl-8-(4-sulfophenyl)xanthine potassium salt hydrate
P0373_SIGMA
PSB 1115 potassium salt hydrate

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	adenosine A2b receptor	Starlite/ChEMBL	References
Rattus norvegicus	Adenosine A1 receptor	Starlite/ChEMBL	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
Echinococcus multilocularis	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Loa Loa (eye worm)	hypothetical protein	Adenosine A1 receptor	326 aa	300 aa	24.3 %
Schistosoma japonicum	Alpha-1A adrenergic receptor, putative	Adenosine A1 receptor	326 aa	295 aa	28.1 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	323 aa	20.7 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Adenosine A1 receptor	326 aa	327 aa	24.8 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	274 aa	22.6 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	311 aa	21.2 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	317 aa	24.6 %
Schistosoma mansoni	dro/myosuppressin receptor	Adenosine A1 receptor	326 aa	326 aa	22.1 %
Brugia malayi	hypothetical protein	Adenosine A1 receptor	326 aa	305 aa	21.0 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	315 aa	21.6 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	306 aa	21.2 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	22.7 %
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Adenosine A1 receptor	326 aa	286 aa	22.7 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	304 aa	21.1 %
Loa Loa (eye worm)	neuropeptide F receptor	Adenosine A1 receptor	326 aa	316 aa	19.9 %
Schistosoma japonicum	5-hydroxytryptamine receptor 4, putative	Adenosine A1 receptor	326 aa	286 aa	26.9 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	23.1 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Echinococcus multilocularis	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Echinococcus granulosus	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.144	0.144
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.2521	0.2521
Trypanosoma cruzi	target of rapamycin kinase 3	0.0035	0.2799	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0044	0.3879	0.3879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.2134	0.2134
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.2521	0.2521
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0044	0.3879	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0044	0.3879	0.3653
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0044	0.3879	1
Echinococcus granulosus	3-phosphoinositide-dependent protein kinase 1	0.0095	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.2521	0.2521
Trichomonas vaginalis	AGC family protein kinase	0.0095	1	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0035	0.2799	0.6934
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0044	0.3879	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0044	0.3879	0.3653
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0044	0.3879	0.3879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.2521	0.2521
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0015	0.0355	0.0355
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.1436	0.1436
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.144	0.144
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0044	0.3879	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.2794	0.2794
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.1436	0.1436
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.1745	0.1745
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.3104	0.3104
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.1745	0.1745
Schistosoma mansoni	serine/threonine protein kinase	0.0095	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0044	0.3879	0.3653
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0021	0.1085	0.207
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0044	0.3879	1
Trichomonas vaginalis	AGC family protein kinase	0.0095	1	1
Giardia lamblia	GTOR	0.0044	0.3879	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.144	0.144
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0015	0.0355	0.0355
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0015	0.0355	0.0355
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0018	0.078	0.1204
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.1436	0.1436
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.1714	0.1714
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.144	0.144
Entamoeba histolytica	protein kinase, putative	0.0095	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.2521	0.2521
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.2521	0.2521
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0044	0.3879	0.3653
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	0.0095	1	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0033	0.2521	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.1745	0.1745
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.2794	0.2794
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0044	0.3879	1
Trichomonas vaginalis	AGC family protein kinase	0.0095	1	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0044	0.3879	0.3653
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0095	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0044	0.3879	0.3879
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0015	0.0355	0.0355
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.2521	0.2521
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.2794	0.2794
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.2794	0.2794
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0035	0.2799	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0015	0.0355	0.0355
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.2019	0.2019
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.2794	0.2794
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0095	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.1714	0.1714
Brugia malayi	Protein kinase domain containing protein	0.0095	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 14 %	Percent inhibition of [3H]-PSB-11 binding to human Adenosine A3 receptor at 10 uM	ChEMBL.	11906291
Inhibition (binding)	= 14 %	Percent inhibition of [3H]-PSB-11 binding to human Adenosine A3 receptor at 10 uM	ChEMBL.	11906291
Inhibition (binding)	= 35 %	Inhibition of [3H]-CCPA binding against human Adenosine A1 receptor	ChEMBL.	11906291
Inhibition (binding)	= 35 %	Inhibition of [3H]-CCPA binding against human Adenosine A1 receptor	ChEMBL.	11906291
Ki (binding)	= 53.4 nM	Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor	ChEMBL.	11906291
Ki (binding)	= 53.4 nM	Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor	ChEMBL.	11906291
Ki (binding)	= 2200 nM	Inhibition of [3H]-CCPA binding to rat adenosine A1 receptor	ChEMBL.	11906291
Ki (binding)	= 2200 nM	Inhibition of [3H]-CCPA binding to rat adenosine A1 receptor	ChEMBL.	11906291
Ki (binding)	= 24000 nM	Inhibition of [3H]-MSX-2 binding to rat adenosine A2A receptor	ChEMBL.	11906291
Ki (binding)	= 24000 nM	Inhibition of [3H]-MSX-2 binding to rat adenosine A2A receptor	ChEMBL.	11906291
Ratio (binding)	= 453	Selectivity ratio of the compound( A2A/A2B)	ChEMBL.	11906291
Ratio (binding)	= 41	Selectivity ratio of the compound (A1/A2B)	ChEMBL.	11906291
Ratio (binding)	> 180	Selectivity ratio (A3/A2B).	ChEMBL.	11906291
Ratio (binding)	= 453	Selectivity ratio of the compound( A2A/A2B)	ChEMBL.	11906291

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: CHEMBL34862
PubChem: 16078995

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 49648