TDR Targets

Basic information

Technical information

Name: Unnamed compound
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-/m1/s1
InChiKey: LNUFPAGVJSFPHP-BWZBUEFSSA-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

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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

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
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: 381090

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 286823