TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 566.302 | Formula: C15H24N2O17P2
H donors: 10 H acceptors: 13 LogP: -7.76 Rotable bonds: 8
Rule of 5 violations (Lipinski): 4
SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@@H]2[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
InChi: 1S/C15H24N2O17P2/c18-5-1-2-17(15(26)16-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1
InChiKey: SOMCFWHTBVRVAF-RFQXDUPDSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	purinergic receptor P2Y, G-protein coupled, 14	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	cyclins, putative	0.0117	0.4943	1
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0049	0.0038	0.0038
Echinococcus multilocularis	cyclins	0.0061	0.0867	0.0832
Trypanosoma cruzi	cyclin 6, putative	0.0117	0.4943	1
Trichomonas vaginalis	cyclins, putative	0.0061	0.0867	0.169
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0187	1	1
Entamoeba histolytica	cyclin, putative	0.0117	0.4943	1
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0117	0.4943	1
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0187	1	1
Loa Loa (eye worm)	cyclin domain-containing protein	0.0187	1	1
Giardia lamblia	G2/mitotic-specific cyclin B	0.0117	0.4943	1
Schistosoma mansoni	cyclin B3	0.0187	1	1
Trichomonas vaginalis	cyclin B, putative	0.0117	0.4943	1
Echinococcus multilocularis	cyclins	0.0061	0.0867	0.0832
Echinococcus granulosus	cyclins	0.0061	0.0867	0.0832
Trypanosoma cruzi	cyclin, putative	0.0117	0.4943	1
Trichomonas vaginalis	conserved hypothetical protein	0.0061	0.0867	0.169
Loa Loa (eye worm)	hypothetical protein	0.0117	0.4943	0.4943
Onchocerca volvulus		0.0117	0.4943	0.5
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0049	0.0038	0.0038
Echinococcus granulosus	cyclins	0.0061	0.0867	0.0832
Trichomonas vaginalis	cyclins, putative	0.0117	0.4943	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0572	0.0572
Trichomonas vaginalis	cyclin D, putative	0.0061	0.0867	0.169
Echinococcus granulosus	cyclin B3 1	0.0061	0.0867	0.0832
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0117	0.4943	0.4924
Echinococcus granulosus	cyclins	0.0061	0.0867	0.0832
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0117	0.4943	1
Giardia lamblia	Hypothetical protein	0.0061	0.0867	0.169
Leishmania major	cyclin	0.0117	0.4943	1
Giardia lamblia	Cyclin A	0.0061	0.0867	0.169
Echinococcus granulosus	cyclin B	0.0117	0.4943	0.4924
Echinococcus multilocularis	cyclins	0.0061	0.0867	0.0832
Trypanosoma brucei	mitotic cyclin 6	0.0117	0.4943	1
Echinococcus granulosus	cyclins	0.0061	0.0867	0.0832
Trypanosoma cruzi	cyclin, putative	0.0117	0.4943	1
Echinococcus multilocularis	cyclin b3	0.0061	0.0867	0.0832
Trichomonas vaginalis	cyclin B, putative	0.0117	0.4943	1
Echinococcus multilocularis	cyclin B	0.0117	0.4943	0.4924
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0049	0.0038	0.0038
Entamoeba histolytica	cyclin, putative	0.0061	0.0867	0.169
Echinococcus multilocularis	cyclins	0.0061	0.0867	0.0832
Trichomonas vaginalis	cyclins, putative	0.0117	0.4943	1
Plasmodium falciparum	cyclin	0.0061	0.0867	1
Entamoeba histolytica	cyclin family protein	0.0061	0.0867	0.169
Trichomonas vaginalis	cyclin B, putative	0.0117	0.4943	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0117	0.4943	0.4924
Entamoeba histolytica	cyclin family protein	0.0061	0.0867	0.169
Trichomonas vaginalis	cyclin B, putative	0.0117	0.4943	1
Echinococcus granulosus	cyclin b3	0.0061	0.0867	0.0832
Schistosoma mansoni	cyclins	0.0061	0.0867	0.0832
Trichomonas vaginalis	cyclin A, putative	0.0117	0.4943	1
Schistosoma mansoni	cyclin B	0.0117	0.4943	0.4924
Plasmodium vivax	protein kinase Crk2	0.0049	0.0038	0.5
Echinococcus multilocularis	cyclins	0.0061	0.0867	0.0832
Trichomonas vaginalis	cyclin B3, putative	0.0061	0.0867	0.169
Trichomonas vaginalis	cyclins, putative	0.0117	0.4943	1
Echinococcus multilocularis	cyclins	0.0061	0.0867	0.0832
Echinococcus multilocularis	cyclin B3 1	0.0061	0.0867	0.0832
Loa Loa (eye worm)	hypothetical protein	0.0117	0.4943	0.4943
Trichomonas vaginalis	cyclins, putative	0.0071	0.1627	0.324
Trichomonas vaginalis	cyclin B, putative	0.0061	0.0867	0.169
Echinococcus multilocularis	cyclins	0.0061	0.0867	0.0832
Trichomonas vaginalis	cyclin D, putative	0.0061	0.0867	0.169
Echinococcus granulosus	cyclins	0.0061	0.0867	0.0832
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0049	0.0038	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells up to 10 uM	ChEMBL.	19502066
EC50 (functional)	= 1.88 uM	Agonist activity at human P2Y14 receptor expressed in human COS7 cells	ChEMBL.	19502066

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: CHEMBL593346

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 1088265