Detailed information for compound 981739

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 598.317 | Formula: C15H11N2Na4O12PS2
  • H donors: 5 H acceptors: 11 LogP: -0.76 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=Cc1c(COP(=O)([O-])[O-])c(/N=N/c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])cc(c1O)C.[Na+].[Na+].[Na+].[Na+]
  • InChi: 1S/C15H15N2O12PS2.4Na/c1-8-4-13(11(7-29-30(20,21)22)10(6-18)15(8)19)17-16-12-3-2-9(31(23,24)25)5-14(12)32(26,27)28;;;;/h2-6,19H,7H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28);;;;/q;4*+1/p-4/b17-16+;;;;
  • InChiKey: VDQSLQKXLFUICN-PGXCWKBOSA-J  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus P2X purinoceptor 2 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 p2X purinoceptor 4 P2X purinoceptor 2   472 aa 463 aa 26.4 %
Echinococcus granulosus p2X purinoceptor 4 P2X purinoceptor 2   472 aa 439 aa 25.7 %
Schistosoma japonicum ko:K00599 protein arginine N-methyltransferase 5 [EC:2.1.1.-], putative P2X purinoceptor 2   472 aa 449 aa 25.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica ras-1, putative 0.0121 1 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.5752 0.5752
Trichomonas vaginalis ral, putative 0.0121 1 0.5
Trichomonas vaginalis GTP-binding protein rit, putative 0.0121 1 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.5752 0.5752
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.5752 0.5752
Trichomonas vaginalis dexras1, putative 0.0121 1 0.5
Schistosoma mansoni P2X receptor subunit 0.0082 0.5752 1
Trichomonas vaginalis rap1 and, putative 0.0121 1 0.5
Onchocerca volvulus 0.0029 0 0.5
Brugia malayi Ras-related protein R-Ras2 0.0121 1 1
Schistosoma mansoni P2X receptor subunit 0.0082 0.5752 1
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.5752 0.5752
Echinococcus multilocularis ras gtpase 0.0121 1 1
Entamoeba histolytica Ras family GTPase 0.0121 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.5752 0.5752
Onchocerca volvulus Bile acid receptor homolog 0.0029 0 0.5
Schistosoma mansoni P2X receptor subunit 0.0082 0.5752 1
Echinococcus granulosus ras gtpase 0.0121 1 1
Entamoeba histolytica Ras family GTPase 0.0121 1 0.5
Schistosoma mansoni P2X receptor subunit 0.0082 0.5752 1
Trichomonas vaginalis rheb, putative 0.0121 1 0.5
Loa Loa (eye worm) Ras protein let-60 0.0121 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0029 0 0.5
Trichomonas vaginalis ras-dva small GTPase, putative 0.0121 1 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0029 0 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.5752 0.5752

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of UTP-induced intracellular calcium mobilization up to 300 uM by FLUOstar plate reader ChEMBL. 18630897
IC50 (functional) = 4.4 Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology ChEMBL. 21207957
IC50 (functional) = 4 uM Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology ChEMBL. 21207957
IC50 (functional) = 69 uM Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by NOVOstar plate reader ChEMBL. 18630897
IC50 (functional) = 73 uM Antagonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as inhibition of UTP-induced intracellular calcium mobilization by FLUOstar plate reader ChEMBL. 18630897
Ki (binding) Inhibition of human NTPDase 8 expressed in COS7 cells ChEMBL. 18630897
Ki (binding) = 44.2 uM Inhibition of rat NTPDase 2 ChEMBL. 18630897
Ki (binding) = 46 uM Inhibition of rat NTPDase 1 ChEMBL. 18630897

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

Bibliographic References

1 literature reference was collected for this gene.

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