Detailed information for compound 945441

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.312 | Formula: C13H10F3N5OS
  • H donors: 3 H acceptors: 2 LogP: 2.15 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc2[nH]c(nc2c(=O)[nH]1)SCc1ccccc1C(F)(F)F
  • InChi: 1S/C13H10F3N5OS/c14-13(15,16)7-4-2-1-3-6(7)5-23-12-18-8-9(20-12)19-11(17)21-10(8)22/h1-4H,5H2,(H4,17,18,19,20,21,22)
  • InChiKey: USLXLGBNYPWUAW-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacteria Bacterial dihydropteroate synthase Starlite/ChEMBL References
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 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
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Dihydropteroate synthase 2 FolP2 (DHPS 2) (dihydropteroate pyrophosphorylase 2) Bacterial dihydropteroate synthase   282 aa 270 aa 34.4 %
Neospora caninum Dihydropteroate synthase, related Bacterial dihydropteroate synthase   282 aa 286 aa 35.7 %
Plasmodium falciparum chaperone protein ClpB1 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase   158 aa 134 aa 23.9 %
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase Bacterial dihydropteroate synthase   282 aa 316 aa 27.5 %
Plasmodium berghei hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase, putative Bacterial dihydropteroate synthase   282 aa 322 aa 27.0 %
Mycobacterium leprae Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1) Bacterial dihydropteroate synthase   282 aa 274 aa 39.1 %
Plasmodium yoelii dihydropteroate synthase, putative Bacterial dihydropteroate synthase   282 aa 263 aa 28.9 %
Candida albicans likely pterin binding enzyme similar to S. cerevisiae FOL1 (YNL256W) involved in folic acid and derivative biosynthesis Bacterial dihydropteroate synthase   282 aa 313 aa 35.5 %
Dictyostelium discoideum dihydro-6-hydroxymethylpterin pyrophosphokinase Bacterial dihydropteroate synthase   282 aa 333 aa 30.3 %
Mycobacterium ulcerans dihydropteroate synthase 2 FolP2 Bacterial dihydropteroate synthase   282 aa 277 aa 34.7 %
Candida albicans likely pterin binding enzyme similar to S. cerevisiae FOL1 (YNL256W) involved in folic acid and derivative biosynthesis Bacterial dihydropteroate synthase   282 aa 313 aa 35.8 %
Mycobacterium leprae PROBABLE DIHYDROPTEROATE SYNTHASE 2 FOLP2 (DHPS 2) (Dihydropteroate pyrophosphorylase 2) Bacterial dihydropteroate synthase   282 aa 270 aa 34.4 %
Toxoplasma gondii dihydropteroate synthase Bacterial dihydropteroate synthase   282 aa 305 aa 34.1 %
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative Bacterial dihydropteroate synthase   282 aa 258 aa 27.5 %
Plasmodium knowlesi hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase, putative Bacterial dihydropteroate synthase   282 aa 253 aa 28.1 %
Chlamydia trachomatis bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase Bacterial dihydropteroate synthase   282 aa 267 aa 30.3 %
Leishmania braziliensis hypothetical protein, conserved Bacterial dihydropteroate synthase   282 aa 233 aa 25.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0179 0.0705 0.5
Loa Loa (eye worm) hypothetical protein 0.0169 0.0606 1
Mycobacterium ulcerans 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 0.1145 1 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0179 0.0705 0.5
Chlamydia trachomatis bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase 0.0541 0.4188 0.5
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase 0.0541 0.4188 0.5
Toxoplasma gondii dihydropteroate synthase 0.0541 0.4188 0.5
Leishmania major methionine synthase, putative 0.0278 0.1657 0.5
Schistosoma mansoni lipoxygenase 0.0179 0.0705 1
Mycobacterium tuberculosis 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase) ( 0.0882 0.7469 1
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative 0.0541 0.4188 0.5
Brugia malayi hypothetical protein 0.0169 0.0606 1

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 2.81 uM Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP ChEMBL. 25357262
Kd (binding) = 7.26 uM Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis ChEMBL. 25357262
Kd (binding) = 9.74 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.
 
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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