Detailed information for compound 2138804

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 570.194 | Formula: C23H26N10O8
  • H donors: 7 H acceptors: 11 LogP: -2.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@@H]1O[C@@H]([C@@H](C1O)O)n1c(C#CCOC[C@@H]2O[C@@H]([C@@H](C2O)O)n2cnc3c2ncnc3N)nc2c1ncnc2N
  • InChi: InChI=1S/C23H26N10O8/c24-18-12-20(28-6-26-18)32(8-30-12)22-16(37)15(36)10(41-22)5-39-3-1-2-11-31-13-19(25)27-7-29-21(13)33(11)23-17(38)14(35)9(4-34)40-23/h6-10,14-17,22-23,34-38H,3-5H2,(H2,24,26,28)(H2,25,27,29)/t9-,10-,14?,15?,16+,17+,22-,23-/m0/s1
  • InChiKey: DDNDMZZNOIOKKS-QSLKWMQLSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Staphylococcus aureus (strain COL) NAD kinase No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae Inorganic polyphosphate/ATP-NAD kinase PpnK (Poly(P)/ATP NAD kinase) Get druggable targets OG5_127041 All targets in OG5_127041
Mycobacterium ulcerans inorganic polyphosphate/ATP-NAD kinase Get druggable targets OG5_127041 All targets in OG5_127041
Mycobacterium tuberculosis Inorganic polyphosphate/ATP-NAD kinase PpnK (poly(P)/ATP NAD kinase) Get druggable targets OG5_127041 All targets in OG5_127041
Cryptosporidium hominis inorganic polyphosphate/ATP-NAD kinase Get druggable targets OG5_127041 All targets in OG5_127041
Schistosoma mansoni poly(p)/ATP NAD kinase Get druggable targets OG5_127041 All targets in OG5_127041
Trichomonas vaginalis poly(p)/ATP NAD kinase, putative Get druggable targets OG5_127041 All targets in OG5_127041
Echinococcus granulosus NAD kinase Get druggable targets OG5_127041 All targets in OG5_127041
Theileria parva hypothetical protein, conserved Get druggable targets OG5_127041 All targets in OG5_127041
Schistosoma japonicum ko:K00858 NAD+ kinase [EC2.7.1.23], putative Get druggable targets OG5_127041 All targets in OG5_127041
Babesia bovis ATP-NAD-dependent kinase, putative Get druggable targets OG5_127041 All targets in OG5_127041
Giardia lamblia Inorganic polyphosphate/ATP-NAD kinase, putative Get druggable targets OG5_127041 All targets in OG5_127041
Treponema pallidum hypothetical protein Get druggable targets OG5_127041 All targets in OG5_127041
Trichomonas vaginalis poly(p)/ATP NAD kinase, putative Get druggable targets OG5_127041 All targets in OG5_127041
Candida albicans NAD kinase associated with ferric reductase Get druggable targets OG5_127041 All targets in OG5_127041
Echinococcus multilocularis NAD kinase Get druggable targets OG5_127041 All targets in OG5_127041
Cryptosporidium parvum NAD kinase involved in polyphosphate metabolism Get druggable targets OG5_127041 All targets in OG5_127041
Neospora caninum ATP-NAD/AcoX kinase, related Get druggable targets OG5_127041 All targets in OG5_127041
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans involved in oxidative stress NAD kinase   269 aa 274 aa 25.2 %
Candida albicans involved in oxidative stress NAD kinase   269 aa 274 aa 25.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis NAD kinase 0.0162 1 0.5
Mycobacterium tuberculosis Inorganic polyphosphate/ATP-NAD kinase PpnK (poly(P)/ATP NAD kinase) 0.0128 0 0.5
Mycobacterium leprae Inorganic polyphosphate/ATP-NAD kinase PpnK (Poly(P)/ATP NAD kinase) 0.0128 0 0.5
Schistosoma mansoni poly(p)/ATP NAD kinase 0.0162 1 0.5
Giardia lamblia Inorganic polyphosphate/ATP-NAD kinase, putative 0.0162 1 0.5
Treponema pallidum hypothetical protein 0.0162 1 0.5
Trichomonas vaginalis poly(p)/ATP NAD kinase, putative 0.0162 1 0.5
Trichomonas vaginalis poly(p)/ATP NAD kinase, putative 0.0162 1 0.5
Mycobacterium ulcerans inorganic polyphosphate/ATP-NAD kinase 0.0162 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 15000 nM BindingDB_Patents: Inhibitor Assay. For inhibitor assays, IC50 was determined, in the presence of 1 mM NAD and 4 mM ATP (for LmNADK1) or 2 mM ATP (for SaNADK). Dixon plots were used to determine KI in the presence of 4 mM ATP (for LmNADK11) or 2 mM ATP (for Sa NADK) and three NAD concentrations (0.2, 0.5 and 1 mM). It was also checked that the inhibitors had no effect on the coupling enzyme activity. ChEMBL. No reference
Ki (binding) = 20000 nM Inhibitor Assay BINDINGDB. No reference

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

No literature references available for this target.

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