Detailed information for compound 945003

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 273.314 | Formula: C12H11N5OS
  • H donors: 3 H acceptors: 2 LogP: 1.27 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc2[nH]c(nc2c(=O)[nH]1)SCc1ccccc1
  • InChi: 1S/C12H11N5OS/c13-11-15-9-8(10(18)17-11)14-12(16-9)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,13,14,15,16,17,18)
  • InChiKey: RHAPVHANDLLSAI-UHFFFAOYSA-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 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Mycobacterium ulcerans 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase Get druggable targets OG5_133110 All targets in OG5_133110
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum chaperone protein ClpB1 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase   158 aa 134 aa 23.9 %
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 %
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
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0126 0.0797 0.3871
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0068 0.0274 0.5
Onchocerca volvulus 0.0068 0.0274 0.5
Echinococcus multilocularis microtubule associated protein 2 0.1126 0.9828 1
Onchocerca volvulus 0.0068 0.0274 0.5
Onchocerca volvulus 0.0068 0.0274 0.5
Schistosoma mansoni hypothetical protein 0.0257 0.1982 0.1788
Onchocerca volvulus 0.0068 0.0274 0.5
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0257 0.1982 0.7771
Mycobacterium ulcerans 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 0.1145 1 1
Onchocerca volvulus 0.0068 0.0274 0.5
Onchocerca volvulus 0.0068 0.0274 0.5
Echinococcus multilocularis snurportin 1 0.0257 0.1982 0.1788
Brugia malayi glutaminase DH11.1 0.0311 0.2472 1
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase 0.0263 0.2038 0.5
Brugia malayi RNA, U transporter 1 0.0068 0.0281 0.0031
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0045 0.0074 0.0358
Onchocerca volvulus 0.0068 0.0274 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0068 0.0274 0.5
Mycobacterium tuberculosis 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase) ( 0.0882 0.7625 1
Chlamydia trachomatis bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase 0.0263 0.2038 0.5
Onchocerca volvulus 0.0068 0.0274 0.5
Onchocerca volvulus 0.0068 0.0274 0.5
Loa Loa (eye worm) glutaminase 2 0.0311 0.2472 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0265 0.2059 1
Leishmania major mitochondrial DNA polymerase beta 0.0265 0.2059 1
Echinococcus granulosus microtubule associated protein 2 0.1126 0.9828 1
Mycobacterium ulcerans glutaminase 0.0311 0.2472 0.1705
Trichomonas vaginalis glutaminase, putative 0.0311 0.2472 0.5
Schistosoma mansoni microtubule-associated protein tau 0.1126 0.9828 1
Onchocerca volvulus 0.0068 0.0274 0.5
Onchocerca volvulus 0.0068 0.0274 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0265 0.2059 1
Onchocerca volvulus 0.0068 0.0274 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0265 0.2059 1
Onchocerca volvulus 0.0068 0.0274 0.5
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative 0.0263 0.2038 0.5
Schistosoma mansoni glutaminase 0.0311 0.2472 0.2301
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0126 0.0797 0.3871
Toxoplasma gondii dihydropteroate synthase 0.0263 0.2038 1
Onchocerca volvulus 0.0068 0.0274 0.5
Onchocerca volvulus 0.0068 0.0274 0.5
Loa Loa (eye worm) glutaminase 0.0311 0.2472 1
Onchocerca volvulus 0.0068 0.0274 0.5
Echinococcus granulosus snurportin 1 0.0257 0.1982 0.1788
Onchocerca volvulus 0.0068 0.0274 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to AMPCPP-loaded and 15N/13C-labeled Staphylococcus aureus HPPK assessed a induction of chemical shift changes in 15N HSQC spectra by HNCA triple resonance 3D NMR spectroscopy ChEMBL. 27094768
Activity (binding) Binding affinity to AMPCPP-loaded and 15N/13C-labeled Staphylococcus aureus HPPK assessed a induction of 1H-15N chemical shift perturbations by 2D 15N-FAST-HSQC NMR spectrscopy ChEMBL. 27094768
Kd (binding) = 1.79 uM Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP ChEMBL. 25357262
Kd (binding) = 13.5 uM Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis ChEMBL. 25357262
Kd (binding) = 43.9 uM Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis ChEMBL. 25357262

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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