Detailed information for compound 309949

Basic information

Technical information
  • TDR Targets ID: 309949
  • Name: 2-amino-8-sulfanylidene-7,9-dihydro-3H-purin- 6-one
  • MW: 183.191 | Formula: C5H5N5OS
  • H donors: 3 H acceptors: 2 LogP: -0.59 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Sc1[nH]c2c(n1)c(=O)[nH]c(n2)N
  • InChi: 1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
  • InChiKey: JHEKNTQSGTVPAO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-amino-8-thioxo-7,9-dihydro-3H-purin-6-one
  • 2-azanyl-8-sulfanylidene-7,9-dihydro-3H-purin-6-one
  • 28128-40-7
  • 6324-72-7
  • NCGC00161968-01
  • ZINC01652028
  • EINECS 228-686-9
  • ST5411421
  • SR-01000634975-1
  • SBB017036
  • 2-Amino-1,7,8,9-tetrahydro-2-thioxo-6H-purin-6-one
  • Oprea1_703445
  • ZINC04336479
  • NSC29188

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Staphylococcus aureus 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase Starlite/ChEMBL References
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
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
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
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
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Mycobacterium ulcerans 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase Get druggable targets OG5_133110 All targets in OG5_133110
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum dihydro-6-hydroxymethylpterin pyrophosphokinase 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase   158 aa 134 aa 37.3 %
Chlamydia trachomatis bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase   158 aa 127 aa 32.3 %
Plasmodium falciparum chaperone protein ClpB1 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase   158 aa 134 aa 23.9 %
Toxoplasma gondii dihydropteroate synthase 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase   158 aa 223 aa 26.0 %
Candida albicans likely pterin binding enzyme similar to S. cerevisiae FOL1 (YNL256W) involved in folic acid and derivative biosynthesis 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase   158 aa 128 aa 35.2 %
Candida albicans likely pterin binding enzyme similar to S. cerevisiae FOL1 (YNL256W) involved in folic acid and derivative biosynthesis 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase   158 aa 128 aa 35.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0047 0.0092 0.216
Mycobacterium tuberculosis 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase) ( 0.0882 0.7626 0.5
Echinococcus multilocularis chromobox protein 1 0.0084 0.0426 0.5
Toxoplasma gondii dihydropteroate synthase 0.0263 0.2041 0.5
Chlamydia trachomatis bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase 0.0263 0.2041 0.5
Schistosoma mansoni chromobox protein 0.0084 0.0426 0.5
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0124 0.0969
Echinococcus multilocularis chromobox protein 1 0.0084 0.0426 0.5
Schistosoma mansoni chromobox protein 0.0084 0.0426 0.5
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0426 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0426 1
Echinococcus granulosus chromobox protein 1 0.0084 0.0426 0.5
Echinococcus granulosus chromobox protein 1 0.0084 0.0426 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0124 1
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative 0.0263 0.2041 0.5
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0124 0.0969
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0426 1
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase 0.0263 0.2041 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0092 0.7399
Mycobacterium ulcerans 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 0.1145 1 0.5
Brugia malayi Heterochromatin protein 1 0.0084 0.0426 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.56 mM Inhibitory concentration against Enzymatic A chain of ricin (RTA) using Artemia salina ribosomes ChEMBL. 11754581
IC50 (binding) = 0.56 mM Inhibitory concentration against Enzymatic A chain of ricin (RTA) using Artemia salina ribosomes ChEMBL. 11754581
IC50 (binding) = 41 uM Inhibition of Staphylococcus aureus HPPK after 20 mins by luciferase reporter gene assay ChEMBL. 25357262
Inhibition (binding) = 0 % Inhibition of Bacillus anthracis DHPS expressed in Escherichia coli BL21 (DE3) at 250 uM after 30 mins ChEMBL. 19899766
Inhibition (binding) = 18 % Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate at 250 uM after 20 mins by luminescence assay ChEMBL. 24613625
Kd (binding) = 10.8 uM Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis ChEMBL. 25357262
Kd (binding) = 11 uM Binding affinity to Staphylococcus aureus HPPK by isothermal calorimetry ChEMBL. 25357262
Kd (binding) = 12.6 uM Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP ChEMBL. 25357262
Kd (binding) = 76.2 uM Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis ChEMBL. 25357262
Kd (binding) > 100 uM Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in presence of AMP-CPP ChEMBL. 24613625
Kd (binding) = 160 uM Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay ChEMBL. 27094768
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. 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

3 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.