Detailed information for compound 378821

Basic information

Technical information
  • TDR Targets ID: 378821
  • Name: hexasodium 8-[[3-[[3-[[3-[[3-[(4,6,8-trisulfo natonaphthalen-1-yl)carbamoyl]phenyl]carbamoy l]phenyl]carbamoylamino]benzoyl]amino]benzoyl ]amino]naphthalene-1,3,5-trisulfonate
  • MW: 1401.12 | Formula: C49H30N6Na6O23S6
  • H donors: 6 H acceptors: 23 LogP: 0.32 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C(Nc1cccc(c1)C(=O)Nc1cccc(c1)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1cccc(c1)C(=O)Nc1cccc(c1)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
  • InChi: 1S/C49H36N6O23S6.6Na/c56-45(50-29-9-1-7-27(17-29)47(58)54-37-13-15-39(81(67,68)69)35-21-33(79(61,62)63)23-41(43(35)37)83(73,74)75)25-5-3-11-31(19-25)52-49(60)53-32-12-4-6-26(20-32)46(57)51-30-10-2-8-28(18-30)48(59)55-38-14-16-40(82(70,71)72)36-22-34(80(64,65)66)24-42(44(36)38)84(76,77)78;;;;;;/h1-24H,(H,50,56)(H,51,57)(H,54,58)(H,55,59)(H2,52,53,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78);;;;;;/q;6*+1/p-6
  • InChiKey: OJWAZGDABOGMHY-UHFFFAOYSA-H  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • hexasodium 8-[[3-[[3-[[3-[[3-[(4,6,8-trisulfonato-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate
  • hexasodium 8-[[oxo-[3-[[oxo-[3-[[oxo-[3-[oxo-[3-[oxo-[(4,6,8-trisulfonato-1-naphthyl)amino]methyl]anilino]methyl]anilino]methyl]amino]phenyl]methyl]amino]phenyl]methyl]amino]naphthalene-1,3,5-trisulfonate
  • hexasodium 8-[[3-[[3-[[3-[[3-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]phenyl]carbonylamino]naphthalene-1,3,5-trisulfonate
  • Suramin
  • hexasodium 8-[[oxo-[3-[[oxo-[3-[[oxo-[[3-[oxo-[[3-[oxo-[(4,6,8-trisulfonato-1-naphthyl)amino]methyl]phenyl]amino]methyl]phenyl]amino]methyl]amino]phenyl]methyl]amino]phenyl]methyl]amino]naphthalene-1,3,5-trisulfonate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma cruzi nucleoside phosphatase, putative Curated by TDR Targets No references
Trypanosoma cruzi nucleoside phosphatase, putative Curated by TDR Targets No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii GDA1/CD39 (nucleoside phosphatase) family protein Get druggable targets OG5_127709 All targets in OG5_127709
Leishmania braziliensis nucleoside phosphatase, putative,guanosine diphosphatase, putative Get druggable targets OG5_127709 All targets in OG5_127709
Trypanosoma brucei nucleoside phosphatase, putative Get druggable targets OG5_127709 All targets in OG5_127709
Candida albicans guanosine diphosphatase Get druggable targets OG5_127709 All targets in OG5_127709
Leishmania infantum ATP diphosphohydrolase Get druggable targets OG5_127709 All targets in OG5_127709
Trypanosoma brucei gambiense nucleoside diphosphatase, putative Get druggable targets OG5_127709 All targets in OG5_127709
Leishmania mexicana nucleoside phosphatase, putative,guanosine diphosphatase, putative Get druggable targets OG5_127709 All targets in OG5_127709
Trypanosoma congolense nucleoside phosphatase, putative Get druggable targets OG5_127709 All targets in OG5_127709
Leishmania infantum nucleoside phosphatase, putative,guanosine diphosphatase, putative Get druggable targets OG5_127709 All targets in OG5_127709
Leishmania donovani nucleoside phosphatase, putative Get druggable targets OG5_127709 All targets in OG5_127709
Schistosoma japonicum ko:K01511 nucleoside-diphosphatase [EC3.6.1.6], putative Get druggable targets OG5_127709 All targets in OG5_127709
Trypanosoma congolense nucleoside diphosphatase, putative Get druggable targets OG5_127709 All targets in OG5_127709
Leishmania braziliensis ATP diphosphohydrolase Get druggable targets OG5_127709 All targets in OG5_127709
Leishmania mexicana nucleoside diphosphatase, putative Get druggable targets OG5_127709 All targets in OG5_127709
Trypanosoma cruzi nucleoside phosphatase, putative Get druggable targets OG5_127709 All targets in OG5_127709
Leishmania major nucleoside phosphatase, putative,guanosine diphosphatase, putative Get druggable targets OG5_127709 All targets in OG5_127709
Trypanosoma brucei gambiense nucleoside phosphatase, putative,guanosine diphosphatase, putative Get druggable targets OG5_127709 All targets in OG5_127709
Leishmania major ATP diphosphohydrolase Get druggable targets OG5_127709 All targets in OG5_127709
Neospora caninum Ectonucleoside triphosphate diphosphohydrolase 2, related Get druggable targets OG5_127709 All targets in OG5_127709
Schistosoma mansoni adenosine diphosphatase Get druggable targets OG5_127709 All targets in OG5_127709
Trypanosoma brucei nucleoside diphosphatase, putative Get druggable targets OG5_127709 All targets in OG5_127709
Leishmania donovani ATP diphosphohydrolase Get druggable targets OG5_127709 All targets in OG5_127709
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei nucleoside phosphatase, putative nucleoside phosphatase, putative 246 aa 241 aa 56.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.2232 1 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.2232 1 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.2232 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.029 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.029 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.029 0 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.2232 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.029 0 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.2232 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.029 0 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.2232 1 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.2232 1 0.5

Activities

Activity type Activity value Assay description Source Reference
ID50 (binding) = 0.0000007 M Concentration required to inhibit binding of envelope protein to immobilized heparin in the competition plate assay by 50% ChEMBL. 11405655
ID50 (binding) = 0.000007 M Concentration required to inhibit binding of envelope protein to immobilized heparin in the competition plate assay by 100% ChEMBL. 11405655
Inhibition (functional) = 31.6 % Percent inhibition of agonist-induced calcium mobilization at P2Y purinoceptor 2 recombinantly expressed in human HEK293 cells at 100 uM dose ChEMBL. 16250663
Inhibition (functional) = 59.3 % Percent inhibition of agonist-induced calcium mobilization at P2Y purinoceptor 1 recombinantly expressed in human HEK293 cells at 100 uM dose ChEMBL. 16250663
Inhibition (functional) = 89.5 % Percent inhibition of agonist-induced calcium mobilization at P2Y purinoceptor 11 recombinantly expressed in human HEK293 cells at 100 uM dose ChEMBL. 16250663
Log Ki (binding) = 6.95 Inhibitiory concentration against P2Y purinoceptor 11 expressed in 1321N1 astrocytoma cells; n=3 ChEMBL. 16250663
potency (functional) = 40 Relative potency was measured against P2Y purinoceptor 11 ChEMBL. 16250663

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:

Affected Entity Phenotypic quality Occurs in Occurs at Evidence Observed in Targets
catalytic activity (GO:0003824) decreased (PATO:0000468) trypomastigote (BTO:0001398) inferred from animal model system (ECO:0000179) Trypanosoma cruzi 34434  
Annotator: millerja@u.washington.edu Comment: Note: GeneBank ID is AY540630.1; included 3 hits (98% or better homology in BLAST search) to Tc genes in column A. Note: drugs also appear to reduce infectivity. Note: unable to find ARL 67156 in TDR Targets. References: 19255624
catalytic activity (GO:0003824) decreased (PATO:0000468) trypomastigote (BTO:0001398) inferred from animal model system (ECO:0000179) Trypanosoma cruzi 46102  
Annotator: millerja@u.washington.edu Comment: Note: GeneBank ID is AY540630.1; included 3 hits (98% or better homology in BLAST search) to Tc genes in column A. Note: drugs also appear to reduce infectivity. Note: unable to find ARL 67156 in TDR Targets. References: 19255624

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

2 literature references were collected for this gene.

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