Detailed information for compound 83452

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 294.33 | Formula: C12H14N4O3S
  • H donors: 2 H acceptors: 4 LogP: 0.97 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncc(c(n1)N)Cc1cccc(c1)OS(=O)(=O)C
  • InChi: 1S/C12H14N4O3S/c1-20(17,18)19-10-4-2-3-8(6-10)5-9-7-15-12(14)16-11(9)13/h2-4,6-7H,5H2,1H3,(H4,13,14,15,16)
  • InChiKey: FKTRXRCVRZPVFR-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
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Curated by TDR Targets References
Lactobacillus casei Dihydrofolate reductase Starlite/ChEMBL References
Escherichia coli Dihydrofolate reductase type 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative Get druggable targets OG5_128410 All targets in OG5_128410
Onchocerca volvulus Get druggable targets OG5_127385 All targets in OG5_127385
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Leishmania donovani dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium yoelii thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania major dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) Get druggable targets OG5_128410 All targets in OG5_128410
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) Get druggable targets OG5_128410 All targets in OG5_128410
Babesia bovis dihydrofolate reductase/thymidilate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans hypothetical protein Get druggable targets OG5_128410 All targets in OG5_128410
Brugia malayi dihydrofolate reductase family protein Get druggable targets OG5_128410 All targets in OG5_128410
Schistosoma japonicum ko:K00560 thymidylate synthase [EC2.1.1.45], putative Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania infantum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Schistosoma mansoni dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus multilocularis thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus granulosus thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus granulosus dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi Dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Chlamydia trachomatis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium hominis chain A, crystal structure of Dhfr Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium ulcerans dihydrofolate reductase DfrA Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus multilocularis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum dihydrofolate reductase Dihydrofolate reductase type 1   157 aa 159 aa 30.2 %
Schistosoma mansoni dihydrofolate reductase Dihydrofolate reductase type 1   157 aa 149 aa 28.9 %
Echinococcus multilocularis dihydrofolate reductase Dihydrofolate reductase type 1   157 aa 168 aa 25.6 %
Cryptosporidium hominis chain A, crystal structure of Dhfr Dihydrofolate reductase type 1   157 aa 173 aa 33.5 %
Candida albicans hypothetical protein Dihydrofolate reductase type 1   157 aa 131 aa 28.2 %
Onchocerca volvulus Putative dihydrofolate reductase Dihydrofolate reductase   163 aa 173 aa 27.2 %
Onchocerca volvulus Germline survival defective-1 homolog Dihydrofolate reductase type 1   157 aa 161 aa 24.2 %
Echinococcus granulosus dihydrofolate reductase Dihydrofolate reductase type 1   157 aa 171 aa 25.1 %
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase type 1   157 aa 128 aa 25.0 %
Plasmodium berghei AP2 domain transcription factor, putative Dihydrofolate reductase type 1   157 aa 140 aa 23.6 %
Babesia bovis dihydrofolate reductase/thymidilate synthase Dihydrofolate reductase   163 aa 133 aa 27.1 %
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase type 1   157 aa 143 aa 26.6 %
Plasmodium yoelii thymidylate synthase, putative Dihydrofolate reductase   163 aa 139 aa 21.6 %
Mycobacterium ulcerans dihydrofolate reductase DfrA Dihydrofolate reductase type 1   157 aa 148 aa 26.4 %
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase type 1   157 aa 143 aa 26.6 %
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) Dihydrofolate reductase type 1   157 aa 142 aa 29.6 %
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) Dihydrofolate reductase type 1   157 aa 159 aa 23.9 %
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase type 1   157 aa 174 aa 34.5 %
Chlamydia trachomatis dihydrofolate reductase Dihydrofolate reductase type 1   157 aa 131 aa 28.2 %
Brugia malayi dihydrofolate reductase family protein Dihydrofolate reductase type 1   157 aa 144 aa 26.4 %
Candida albicans dihydrofolate reductase Dihydrofolate reductase type 1   157 aa 131 aa 28.2 %
Candida albicans dihydrofolate reductase Dihydrofolate reductase type 1   157 aa 131 aa 28.2 %
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase type 1   157 aa 168 aa 26.2 %
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   163 aa 138 aa 29.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis dihydrofolate reductase 0.034 0.9927 1
Echinococcus granulosus dihydrofolate reductase 0.034 0.9927 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0341 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.034 0.9927 1
Chlamydia trachomatis dihydrofolate reductase 0.034 0.9927 0.5
Brugia malayi dihydrofolate reductase family protein 0.034 0.9927 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0341 1 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.034 0.9927 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0341 1 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.034 0.9927 1
Brugia malayi Dihydrofolate reductase 0.034 0.9927 1
Onchocerca volvulus 0.013 0 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.034 0.9927 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0341 1 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.034 0.9927 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0341 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 6.92 Inhibitory activity against dihydrofolate reductase ChEMBL. 11495588
Activity (binding) = 6.92 Activity against dihydrofolate reductase of Escherichia coli strain MB 1428 ChEMBL. 1507206
Ki (binding) = 4.33 Inhibitory activity against chicken liver dihydrofolate reductase ChEMBL. 2502631
Ki (binding) = 5.92 Inhibitory activity against Lactobacillus casei dihydrofolate reductase ChEMBL. 2502631
Ki (binding) = 6.92 Inhibitory activity against E. coli dihydrofolate reductase ChEMBL. 1899453
Log 1/C (functional) = 3.35 Inhibition of growth of methotrexate-resistant (MB1428) strain of Escherichia coli cells. ChEMBL. 3934385
Log 1/C (binding) = 4.33 Inhibition of chicken liver dihydrofolate reductase ChEMBL. 3701780
Log 1/C (functional) = 4.59 Inhibition of growth of methotrexate-sensitive (MB1417) strain of Escherichia coli cells. ChEMBL. 3934385
Log 1/C (functional) = 3.34 Inhibitory action against murine tumor cells (L5178Y/R) ChEMBL. 7086836
Log 1/C (functional) = 3.35 Inhibition of growth of methotrexate-resistant (MB1428) strain of Escherichia coli cells. ChEMBL. 3934385
Log 1/C (binding) = 4.33 Inhibition of chicken liver dihydrofolate reductase ChEMBL. 3701780
Log 1/C (functional) = 4.59 Inhibition of growth of methotrexate-sensitive (MB1417) strain of Escherichia coli cells. ChEMBL. 3934385
Log 1/C (functional) = 5.28 Inhibitory action against murine tumor cells (L5178Y/S) ChEMBL. 7086836
Log 1/C (binding) = 6.92 Inhibition of dihydrofolate reductase (DHFR) from E. coli. ChEMBL. 3882967
Log 1/Ki (binding) = 4.33 Inhibitory activity against chicken liver dihydrofolate reductase ChEMBL. 2502631
Log 1/Ki (binding) = 5.92 Inhibitory activity against Lactobacillus casei dihydrofolate reductase ChEMBL. 2502631
Log 1/Ki (binding) = 6.92 Inhibitory activity against E. coli dihydrofolate reductase ChEMBL. 1899453
Log 1/Ki app (binding) = 4.33 Inhibitory activity against chicken dihydrofolate reductase at pH 7.2. ChEMBL. 7069722
Log 1/Ki app (binding) = 5.58 Inhibition of dihydrofolate reductase from bovine liver ChEMBL. 7017146
Log 1/Ki app (binding) = 5.58 Inhibitory activity against bovine liver dihydrofolate reductase at pH 7.2. ChEMBL. 7069722
Log 1/Ki app (binding) = 5.92 Inhibitory activity against dihydrofolate reductase (DHFR) from Lactobacillus casei (expressed as log 1/Kiapp) ChEMBL. 6809941
Log 1/Ki app (binding) = 4.33 Inhibitory activity against chicken dihydrofolate reductase at pH 7.2. ChEMBL. 7069722
Log 1/Ki app (binding) = 5.58 Inhibition of dihydrofolate reductase from bovine liver ChEMBL. 7017146
Log 1/Ki app (binding) = 5.58 Inhibitory activity against bovine liver dihydrofolate reductase at pH 7.2. ChEMBL. 7069722
Log 1/Ki app (binding) = 5.92 Inhibitory activity against dihydrofolate reductase (DHFR) from Lactobacillus casei (expressed as log 1/Kiapp) ChEMBL. 6809941
Log 1/Ki app (binding) = 6.92 Compound is evaluated for the inhibition of dihydrofolate reductase from Escherichia coli ChEMBL. 7017146
Log 1/Ki app (binding) = 6.92 Apparent inhibitory (log 1/Ki) activity against Escherichia coli dihydrofolate reductase ChEMBL. 3276891
Log 1/Ki app (binding) = 6.92 Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli (expressed as log 1/Kiapp) ChEMBL. 6809941

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

12 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.