TDR Targets

Basic information

Technical information

TDR Targets ID: 1743526
Name: [(2R,3S,5R)-5-(6-methylamino-2-methylsulfanyl purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl ] dihydrogen phosphate
MW: 471.32 | Formula: C12H19N5O9P2S
H donors: 5 H acceptors: 9 LogP: -2.16 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CNc1nc(SC)nc2c1ncn2[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)OP(=O)(O)O
InChi: 1S/C12H19N5O9P2S/c1-13-10-9-11(16-12(15-10)29-2)17(5-14-9)8-3-6(26-28(21,22)23)7(25-8)4-24-27(18,19)20/h5-8H,3-4H2,1-2H3,(H,13,15,16)(H2,18,19,20)(H2,21,22,23)/t6-,7+,8+/m0/s1
InChiKey: LNUFPAGVJSFPHP-XLPZGREQSA-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

[(2R,3S,5R)-5-(6-methylamino-2-methylsulfanyl-purin-9-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
[(2R,3S,5R)-5-[6-methylamino-2-(methylthio)-9-purinyl]-2-(phosphonooxymethyl)-3-tetrahydrofuranyl] dihydrogen phosphate
[(2R,3S,5R)-5-[6-methylamino-2-(methylthio)purin-9-yl]-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
[(2R,3S,5R)-5-(6-methylamino-2-methylsulfanyl-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Meleagris gallopavo	P2Y purinoceptor 1	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
Schistosoma mansoni	peptide (allatostatin)-like receptor	P2Y purinoceptor 1	362 aa	329 aa	23.7 %
Brugia malayi	putative neuropeptide receptor NPR1	P2Y purinoceptor 1	362 aa	334 aa	22.8 %
Loa Loa (eye worm)	neuropeptide F receptor	P2Y purinoceptor 1	362 aa	311 aa	20.9 %
Onchocerca volvulus		P2Y purinoceptor 1	362 aa	307 aa	23.8 %
Echinococcus multilocularis	G protein coupled receptor 139	P2Y purinoceptor 1	362 aa	331 aa	19.9 %
Onchocerca volvulus		P2Y purinoceptor 1	362 aa	332 aa	24.7 %
Schistosoma mansoni	opsin-like receptor	P2Y purinoceptor 1	362 aa	329 aa	22.2 %
Echinococcus multilocularis	allatostatin A receptor	P2Y purinoceptor 1	362 aa	341 aa	23.2 %
Schistosoma mansoni	rhodopsin-like orphan GPCR	P2Y purinoceptor 1	362 aa	325 aa	21.5 %
Echinococcus granulosus	allatostatin A receptor	P2Y purinoceptor 1	362 aa	341 aa	22.6 %
Onchocerca volvulus		P2Y purinoceptor 1	362 aa	299 aa	21.4 %
Loa Loa (eye worm)	hypothetical protein	P2Y purinoceptor 1	362 aa	326 aa	23.3 %
Brugia malayi	ORL1-like opioid receptor	P2Y purinoceptor 1	362 aa	348 aa	23.3 %
Schistosoma mansoni	neuropeptide F-like receptor	P2Y purinoceptor 1	362 aa	350 aa	22.9 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	P2Y purinoceptor 1	362 aa	300 aa	22.3 %
Schistosoma japonicum	Rhodopsin, putative	P2Y purinoceptor 1	362 aa	296 aa	22.0 %
Loa Loa (eye worm)	hypothetical protein	P2Y purinoceptor 1	362 aa	327 aa	23.2 %
Echinococcus multilocularis	neuropeptide receptor	P2Y purinoceptor 1	362 aa	297 aa	26.3 %
Onchocerca volvulus		P2Y purinoceptor 1	362 aa	309 aa	22.3 %
Echinococcus granulosus	neuropeptide receptor	P2Y purinoceptor 1	362 aa	298 aa	26.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Schistosoma mansoni	laminin gamma-3 chain	0.0067	0.0021	0.0021
Schistosoma mansoni	septate junction protein	0.0067	0.0021	0.0021
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0095	0.031	0.031
Plasmodium falciparum	cysteine repeat modular protein 1	0.0073	0.0083	0.5
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0067	0.0021	0.0021
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0095	0.031	0.0642
Schistosoma mansoni	slit	0.0067	0.0021	0.0021
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0176	0.1138	1
Echinococcus multilocularis	fibropellin Ia	0.0067	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0469	0.4158	0.8615
Brugia malayi	EGF-like domain containing protein	0.0067	0.0021	0.0041
Echinococcus multilocularis	protein jagged 1	0.0067	0.0021	0.0021
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0067	0.0021	0.0021
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0084	0.0194	0.0401
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0421	0.3661	0.3661
Echinococcus granulosus	protein jagged 2	0.0067	0.0021	0.0021
Brugia malayi	Protein-tyrosine phosphatase	0.0564	0.5136	1
Brugia malayi	EGF-like domain containing protein	0.0067	0.0021	0.0041
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0176	0.1138	0.2359
Schistosoma mansoni	hypothetical protein	0.0067	0.0021	0.0021
Echinococcus granulosus	laminin	0.0176	0.1138	0.1138
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0083	0.0172
Brugia malayi	EGF-like domain containing protein	0.0067	0.0021	0.0041
Schistosoma mansoni	hypothetical protein	0.0067	0.0021	0.0021
Echinococcus multilocularis	laminin	0.0176	0.1138	0.1138
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0084	0.0194	0.0377
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Loa Loa (eye worm)	TK/ROR protein kinase	0.0078	0.0138	0.0285
Echinococcus granulosus	delta-like protein 1	0.0067	0.0021	0.0021
Brugia malayi	Kringle domain containing protein	0.0073	0.0083	0.0162
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0084	0.0194	0.0194
Schistosoma mansoni	hypothetical protein	0.0067	0.0021	0.0021
Onchocerca volvulus		0.0067	0.0021	0.0047
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0176	0.1138	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0067	0.0021	0.0041
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0095	0.031	0.031
Schistosoma mansoni	hypothetical protein	0.0067	0.0021	0.0021
Brugia malayi	EGF-like domain containing protein	0.0067	0.0021	0.0041
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0065	0	0.5
Brugia malayi	Calcium binding EGF domain containing protein	0.0176	0.1138	0.2217
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0421	0.3661	0.7586
Toxoplasma gondii	kringle domain-containing protein	0.0073	0.0083	0.0558
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0095	0.031	0.031
Echinococcus multilocularis	Tolloid protein 1	0.0176	0.1138	0.1138
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0095	0.031	0.0316
Brugia malayi	notch-like transmembrane receptor	0.0067	0.0021	0.0041
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0084	0.0194	0.0194
Brugia malayi	Cadherin domain containing protein	0.0067	0.0021	0.0041
Brugia malayi	GCC2 and GCC3 family protein	0.0067	0.0021	0.0041
Echinococcus granulosus	Tolloid protein 1	0.0176	0.1138	0.1138
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0073	0.0083	0.5
Echinococcus multilocularis	neurogenic locus protein delta	0.0067	0.0021	0.0021
Echinococcus multilocularis	slit 2 protein	0.0067	0.0021	0.0021
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0176	0.1138	0.2359
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Schistosoma mansoni	hypothetical protein	0.0067	0.0021	0.0021
Brugia malayi	EGF-like domain containing protein	0.0067	0.0021	0.0041
Echinococcus multilocularis	neural cadherin	0.0067	0.0021	0.0021
Entamoeba histolytica	Pten 3-phosphoinositide phosphatase, putative	0.0065	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0206	0.1448	0.3001
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Loa Loa (eye worm)	notch protein	0.0067	0.0021	0.0043
Echinococcus multilocularis	protein jagged 1	0.0067	0.0021	0.0021
Schistosoma mansoni	notch	0.0067	0.0021	0.0021
Echinococcus granulosus	neural cadherin	0.0067	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Brugia malayi	Calcium binding EGF domain containing protein	0.0067	0.0021	0.0041
Echinococcus granulosus	protein jagged 2	0.0067	0.0021	0.0021
Trypanosoma brucei	protein tyrosine phosphatase 1	0.0065	0	0.5
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0421	0.3661	0.3661
Onchocerca volvulus	Putative cubilin	0.0067	0.0021	0.0047
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0067	0.0021	0.0041
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0084	0.0194	0.0197
Echinococcus multilocularis	neurogenic locus notch protein	0.0067	0.0021	0.0021
Onchocerca volvulus	Arrow homolog	0.0176	0.1138	0.2548
Echinococcus granulosus	fibropellin Ia	0.0067	0.0021	0.0021
Onchocerca volvulus		0.0067	0.0021	0.0047
Schistosoma mansoni	cell polarity protein	0.0067	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Brugia malayi	EGF-like domain containing protein	0.0067	0.0021	0.0041
Onchocerca volvulus	Neurogenic locus notch homolog	0.0067	0.0021	0.0047
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0095	0.031	0.0316
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0095	0.031	0.0316
Brugia malayi	Fibulin-1 precursor	0.0176	0.1138	0.2217
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0095	0.031	0.031
Onchocerca volvulus		0.0067	0.0021	0.0047
Echinococcus granulosus	neurogenic locus notch protein	0.0067	0.0021	0.0021
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0176	0.1138	0.116
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0084	0.0194	0.0194
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0421	0.3661	0.7128
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0176	0.1138	0.2359
Echinococcus granulosus	protein jagged 1	0.0067	0.0021	0.0021
Onchocerca volvulus		0.0067	0.0021	0.0047
Trichomonas vaginalis	pten, drome, putative	0.0065	0	0.5
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0572	0.5214	0.5214
Schistosoma mansoni	hypothetical protein	0.0067	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0176	0.1138	0.2359
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Echinococcus granulosus	neurogenic locus protein delta	0.0067	0.0021	0.0021
Schistosoma mansoni	hypothetical protein	0.0073	0.0083	0.0085
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0095	0.031	0.031
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0095	0.031	0.031
Onchocerca volvulus		0.0067	0.0021	0.0047
Brugia malayi	Cadherin domain containing protein	0.0067	0.0021	0.0041
Trypanosoma cruzi	hypothetical protein, conserved	0.0073	0.0083	1
Schistosoma mansoni	tyrosine kinase	0.1018	0.9811	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Echinococcus multilocularis	notch	0.0067	0.0021	0.0021
Echinococcus granulosus	neurogenic locus notch protein	0.0067	0.0021	0.0021
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0602	0.5523	0.5523
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Schistosoma mansoni	notch	0.0067	0.0021	0.0021
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0095	0.031	0.0316
Onchocerca volvulus		0.0499	0.4468	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0572	0.5214	0.5214
Onchocerca volvulus		0.0073	0.0083	0.0186
Echinococcus granulosus	notch	0.0067	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Loa Loa (eye worm)	Notch2	0.0067	0.0021	0.0043
Leishmania major	hypothetical protein, conserved	0.0073	0.0083	1
Giardia lamblia	High cysteine protein	0.0067	0.0021	1
Brugia malayi	Muscle positioning protein 4	0.0067	0.0021	0.0041
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0421	0.3661	0.3732
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0067	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0067	0.0021	0.0047
Brugia malayi	EGF-like domain containing protein	0.0067	0.0021	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0534	0.4827	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0095	0.031	0.031
Loa Loa (eye worm)	hypothetical protein	0.0176	0.1138	0.2359
Schistosoma mansoni	protein tyrosine phosphatase	0.0095	0.031	0.0316
Echinococcus granulosus	neurogenic locus notch protein 4	0.0067	0.0021	0.0021
Brugia malayi	Protein kinase domain containing protein	0.0078	0.0138	0.0268
Onchocerca volvulus	Slit protein homolog	0.0067	0.0021	0.0047
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0095	0.031	0.0316
Schistosoma mansoni	notch	0.0067	0.0021	0.0021
Echinococcus granulosus	tissue type plasminogen activator	0.0073	0.0083	0.0083
Echinococcus multilocularis	tissue type plasminogen activator	0.0073	0.0083	0.0083
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.1037	1	1
Schistosoma mansoni	notch	0.0067	0.0021	0.0021
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0176	0.1138	0.2217
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0176	0.1138	0.2359
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0095	0.031	0.031
Echinococcus multilocularis	neurogenic locus notch protein	0.0067	0.0021	0.0021
Schistosoma mansoni	egf-like domain protein	0.0176	0.1138	0.116
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Schistosoma mansoni	notch	0.0067	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0021	0.0043
Brugia malayi	Delta serrate ligand family protein	0.0067	0.0021	0.0041
Echinococcus granulosus	protein jagged 1	0.0067	0.0021	0.0021
Schistosoma mansoni	notch	0.0067	0.0021	0.0021
Echinococcus multilocularis	neurogenic locus protein delta	0.0067	0.0021	0.0021
Schistosoma mansoni	hypothetical protein	0.0067	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0469	0.4158	0.8615
Brugia malayi	Calcium binding EGF domain containing protein	0.0067	0.0021	0.0041
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0084	0.0194	0.0194
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0095	0.031	0.031
Echinococcus multilocularis	protein jagged 2	0.0067	0.0021	0.0021
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0065	0	0.5
Echinococcus multilocularis	fibrillin 1	0.0176	0.1138	0.1138
Echinococcus granulosus	slit 2 protein	0.0067	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0176	0.1138	0.2359
Loa Loa (eye worm)	hypothetical protein	0.0469	0.4158	0.8615

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.362 uM	Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythocyte ghosts	ChEMBL.	10715151
IC50 (functional)	= 0.362 uM	In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.	ChEMBL.	10229631
Increase (functional)	= 6 %	Agonist activity for stimulation of PLC at P2Y purinoceptor 1 in the turkey erythrocyte membranes.	ChEMBL.	10229631
Inhibition (functional)	= 94 %	Antagonist activity for inhibition of PLC elicited by 10 nM 2-MeSADP at P2Y purinoceptor 1 in turkey erythrocyte membranes	ChEMBL.	10229631
Max increase (functional)	= 6 %	In vitro stimulation of 2PY1 purinoceptor mediated phospholipase C (PLC) activity in Turkey Erythrocyte Ghosts	ChEMBL.	10715151
Max inhibition (functional)	= 94 %	Inhibition of 30 nM 2-MeSADP stimulation of 2PY1-mediated phospholipase C (PLC) activity in Turkey erythocyte ghosts	ChEMBL.	10715151

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: CHEMBL2368314

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 1743526