Detailed information for compound 1599884

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 628.706 | Formula: C26H36N12O5S
  • H donors: 7 H acceptors: 7 LogP: -2.12 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 3
  • SMILES: Nc1nc2NC(C)(C)C(=Nc2c(=O)[nH]1)C(=O)NCCN1CCC(CC1)SC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
  • InChi: 1S/C26H36N12O5S/c1-26(2)18(33-15-20(36-26)34-25(28)35-22(15)41)23(42)29-5-8-37-6-3-12(4-7-37)44-9-13-16(39)17(40)24(43-13)38-11-32-14-19(27)30-10-31-21(14)38/h10-13,16-17,24,39-40H,3-9H2,1-2H3,(H,29,42)(H2,27,30,31)(H4,28,34,35,36,41)/t13-,16-,17-,24-/m1/s1
  • InChiKey: LXHMIPYFQUZUMS-FUKGTJLDSA-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
Escherichia coli 2-amino-4-hydroxy-6-hydroxymethyldihyropteridine pyrophosphokinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase Get druggable targets OG5_133110 All targets in OG5_133110
Mycobacterium tuberculosis 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase) ( Get druggable targets OG5_133110 All targets in OG5_133110
Mycobacterium leprae Probable2-amino-4-hydroxy-6-hydroxymethyldihydropterine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokin Get druggable targets OG5_133110 All targets in OG5_133110
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.041 0 0.5
Mycobacterium tuberculosis 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase) ( 0.0882 0.5907 0.5
Mycobacterium ulcerans 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 0.1145 0.92 0.5
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.041 0 0.5
Plasmodium falciparum plasmepsin I 0.041 0 0.5
Plasmodium falciparum plasmepsin II 0.041 0 0.5
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.041 0 0.5
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.041 0 0.5
Plasmodium vivax plasmepsin IV, putative 0.041 0 0.5
Plasmodium vivax aspartyl proteinase, putative 0.041 0 0.5
Plasmodium falciparum plasmepsin VI 0.041 0 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.041 0 0.5
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.041 0 0.5
Plasmodium falciparum plasmepsin IV 0.041 0 0.5
Mycobacterium leprae Probable2-amino-4-hydroxy-6-hydroxymethyldihydropterine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokin 0.1145 0.92 0.5
Toxoplasma gondii aspartyl protease ASP1 0.041 0 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.1209 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.16 uM Inhibition of Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropterin as substrate and [32P]-ATP ChEMBL. 22169600
IC50 (binding) = 3.16 uM Inhibition of Escherichia coli HPPK using [alpha-33P]ATP after 30 mins ChEMBL. 22727779
Kd (binding) = 2.55 uM Binding affinity to Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropterin as substrate and ATP by fluorometric analysis ChEMBL. 22169600
Kd (binding) = 2.55 uM Binding affinity to Escherichia coli HPPK ChEMBL. 22727779

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

2 literature references were collected for this gene.

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