Detailed information for compound 1430957

Basic information

Technical information
  • TDR Targets ID: 1430957
  • Name: 6-amino-1,3-dimethyl-5-[2-[(6-methyl-5-oxo-2H -1,2,4-triazin-3-yl)sulfanyl]acetyl]pyrimidin e-2,4-dione
  • MW: 338.342 | Formula: C12H14N6O4S
  • H donors: 2 H acceptors: 7 LogP: -0.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc(SCC(=O)c2c(N)n(C)c(=O)n(c2=O)C)nnc1C
  • InChi: 1S/C12H14N6O4S/c1-5-9(20)14-11(16-15-5)23-4-6(19)7-8(13)17(2)12(22)18(3)10(7)21/h4,13H2,1-3H3,(H,14,16,20)
  • InChiKey: ODYQRGPUVPUJSJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-amino-1,3-dimethyl-5-[2-[(6-methyl-5-oxo-2H-1,2,4-triazin-3-yl)thio]-1-oxoethyl]pyrimidine-2,4-dione
  • 6-amino-5-[2-[(5-keto-6-methyl-2H-1,2,4-triazin-3-yl)thio]acetyl]-1,3-dimethyl-pyrimidine-2,4-quinone
  • 6-amino-1,3-dimethyl-5-[2-[(6-methyl-5-oxo-2H-1,2,4-triazin-3-yl)sulfanyl]ethanoyl]pyrimidine-2,4-dione
  • T0513-1803
  • ZINC03255756
  • MLS000057060
  • SMR000062070

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0071 0.0937 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0457 0.0457
Mycobacterium tuberculosis Conserved protein 0.0043 0.0457 0.0337
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0265 0.0265
Loa Loa (eye worm) amidase 0.0071 0.0937 0.0937
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.048 0.8116 1
Schistosoma mansoni intermediate filament proteins 0.0033 0.0265 0.0077
Echinococcus granulosus intermediate filament protein 0.0033 0.0265 0.0077
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.048 0.8116 1
Trypanosoma cruzi amidase, putative 0.0071 0.0937 0.0942
Schistosoma mansoni amidase 0.0587 1 1
Brugia malayi Protein C20orf22 0.0028 0.019 0.019
Trichomonas vaginalis esterase, putative 0.0043 0.0457 0.0337
Trichomonas vaginalis conserved hypothetical protein 0.048 0.8116 1
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0457 0.0337
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0457 0.0337
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0071 0.0937 0.0942
Mycobacterium ulcerans lipase LipD 0.0043 0.0457 0.0337
Echinococcus multilocularis lamin 0.0033 0.0265 0.0077
Mycobacterium ulcerans peptide amidase, GatA 0.0071 0.0937 0.0942
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0071 0.0937 0.0942
Loa Loa (eye worm) hypothetical protein 0.0028 0.019 0.019
Schistosoma mansoni lamin 0.0033 0.0265 0.0077
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.048 0.8116 1
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0071 0.0937 0.0942
Trypanosoma brucei monoglyceride lipase, putative 0.048 0.8116 1
Mycobacterium ulcerans amidase 0.0071 0.0937 0.0942
Loa Loa (eye worm) hypothetical protein 0.0028 0.019 0.019
Loa Loa (eye worm) hypothetical protein 0.0028 0.019 0.019
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0071 0.0937 0.0626
Trypanosoma brucei monoglyceride lipase, putative 0.048 0.8116 1
Onchocerca volvulus 0.0043 0.0457 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.048 0.8116 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0071 0.0937 0.0761
Brugia malayi MGC83647 protein 0.0028 0.019 0.019
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0071 0.0937 0.0761
Giardia lamblia Cgi67 serine protease precursor-like protein 0.0028 0.019 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.048 0.8116 1
Mycobacterium ulcerans amidase 0.0071 0.0937 0.0942
Mycobacterium ulcerans amidase 0.0071 0.0937 0.0942
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0071 0.0937 0.0942
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0457 0.0337
Trichomonas vaginalis valacyclovir hydrolase, putative 0.048 0.8116 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0457 0.0337
Onchocerca volvulus 0.0043 0.0457 1
Mycobacterium tuberculosis Possible lysophospholipase 0.048 0.8116 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0457 0.0337
Toxoplasma gondii ABC1 family protein 0.0043 0.0457 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0457 0.0457
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0457 0.0457
Plasmodium falciparum esterase, putative 0.048 0.8116 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0457 0.0272
Loa Loa (eye worm) hypothetical protein 0.0032 0.0255 0.0255
Echinococcus multilocularis lamin dm0 0.0033 0.0265 0.0077
Brugia malayi beta-lactamase family protein 0.0043 0.0457 0.0457
Mycobacterium ulcerans hypothetical protein 0.048 0.8116 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0457 0.0272
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0265 0.0265
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0457 0.0337
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0457 0.0337
Schistosoma mansoni lamin 0.0033 0.0265 0.0077
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0457 0.0337
Loa Loa (eye worm) beta-lactamase 0.0043 0.0457 0.0457
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0071 0.0937 0.5
Brugia malayi putative amidase 0.0071 0.0937 0.0937
Brugia malayi beta-lactamase 0.0043 0.0457 0.0457
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0071 0.0937 0.0942
Loa Loa (eye worm) hypothetical protein 0.0043 0.0457 0.0457
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0071 0.0937 0.0761
Schistosoma mansoni fatty-acid amide hydrolase 0.0071 0.0937 0.0761
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0071 0.0937 0.0942
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0457 0.0337
Loa Loa (eye worm) hypothetical protein 0.0587 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0071 0.0937 0.0761
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0071 0.0937 0.0626
Mycobacterium ulcerans beta-lactamase 0.0043 0.0457 0.0337
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.048 0.8116 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4571 0.5527
Trypanosoma cruzi monoglyceride lipase, putative 0.048 0.8116 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0457 0.0457
Onchocerca volvulus 0.0043 0.0457 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.019 0.019
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0457 0.0337
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0071 0.0937 1
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0071 0.0937 0.0761
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0587 1 1
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0457 0.0337
Leishmania major hypothetical protein, conserved 0.0043 0.0457 0.0337
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0457 0.0272
Mycobacterium tuberculosis Conserved protein 0.0043 0.0457 0.0337
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0457 0.0337
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0457 0.0337
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0457 0.0272
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0457 0.0337
Loa Loa (eye worm) hypothetical protein 0.0033 0.0265 0.0265
Loa Loa (eye worm) hypothetical protein 0.0028 0.019 0.019
Trichomonas vaginalis conserved hypothetical protein 0.048 0.8116 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0587 1 1
Brugia malayi Amidase family protein 0.0071 0.0937 0.0937
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0457 0.0337
Mycobacterium ulcerans lysophospholipase 0.048 0.8116 1
Brugia malayi Amidase family protein 0.0071 0.0937 0.0937
Echinococcus granulosus fatty acid amide hydrolase 1 0.0587 1 1
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0071 0.0937 0.0942
Trypanosoma cruzi amidase, putative 0.0071 0.0937 0.0942
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0071 0.0937 0.0942
Echinococcus granulosus lamin dm0 0.0033 0.0265 0.0077
Leishmania major hypothetical protein, conserved 0.0071 0.0937 0.0942
Mycobacterium ulcerans hypothetical protein 0.0043 0.0457 0.0337
Echinococcus granulosus fatty acid amide hydrolase 1 0.0587 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0457 0.0457
Loa Loa (eye worm) hypothetical protein 0.0043 0.0457 0.0457
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0457 0.0337
Schistosoma mansoni fatty-acid amide hydrolase 0.0587 1 1
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0071 0.0937 0.0942
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0457 0.0337
Loa Loa (eye worm) amidase 0.0071 0.0937 0.0937
Leishmania major monoglyceride lipase, putative 0.048 0.8116 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0457 0.0457
Brugia malayi intermediate filament protein 0.0033 0.0265 0.0265
Plasmodium falciparum lysophospholipase, putative 0.048 0.8116 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.048 0.8116 1
Echinococcus multilocularis musashi 0.0033 0.0265 0.0077
Mycobacterium ulcerans amidase 0.0071 0.0937 0.0942
Mycobacterium ulcerans amidase 0.0071 0.0937 0.0942
Brugia malayi beta-lactamase family protein 0.0043 0.0457 0.0457
Plasmodium falciparum lysophospholipase, putative 0.048 0.8116 1
Brugia malayi MGC79044 protein 0.0028 0.019 0.019
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0265 0.0265
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0457 0.0337
Echinococcus granulosus lamin 0.0033 0.0265 0.0077
Plasmodium vivax PST-A protein 0.048 0.8116 1
Plasmodium falciparum lysophospholipase, putative 0.048 0.8116 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0457 0.0337
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.048 0.8116 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0041 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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