Detailed information for compound 1432872

Basic information

Technical information
  • TDR Targets ID: 1432872
  • Name: ethyl 2-(7-methyl-4-oxopyrido[2,1-d][1,3,5]tr iazin-2-yl)sulfanylpropanoate
  • MW: 293.342 | Formula: C13H15N3O3S
  • H donors: 0 H acceptors: 2 LogP: 1.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C(Sc1nc(=O)n2c(n1)ccc(c2)C)C
  • InChi: 1S/C13H15N3O3S/c1-4-19-11(17)9(3)20-12-14-10-6-5-8(2)7-16(10)13(18)15-12/h5-7,9H,4H2,1-3H3
  • InChiKey: YGVLDIJWAATPQV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-(7-methyl-4-oxo-pyrido[2,1-d][1,3,5]triazin-2-yl)sulfanylpropanoate
  • 2-[(7-methyl-4-oxo-2-pyrido[2,1-d][1,3,5]triazinyl)thio]propanoic acid ethyl ester
  • 2-[(4-keto-7-methyl-pyrido[2,1-d][1,3,5]triazin-2-yl)thio]propionic acid ethyl ester
  • ethyl 2-[(7-methyl-4-oxo-4H-pyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl]propanoate
  • 12J-571S
  • MLS000763734
  • SMR000334085

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0064 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0365 0.641 0.5
Brugia malayi hypothetical protein 0.0286 0.4719 0.4719
Echinococcus granulosus fatty acid amide hydrolase 1 0.0533 1 1
Mycobacterium ulcerans lysophospholipase 0.0365 0.641 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0064 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0533 1 1
Plasmodium falciparum lysophospholipase, putative 0.0365 0.641 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0365 0.641 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0365 0.641 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.4719 0.4719
Plasmodium falciparum lysophospholipase, putative 0.0365 0.641 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0365 0.641 1
Trichomonas vaginalis conserved hypothetical protein 0.0365 0.641 0.5
Plasmodium vivax PST-A protein 0.0365 0.641 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0365 0.641 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.4719 0.4719
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0365 0.641 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0533 1 1
Plasmodium falciparum esterase, putative 0.0365 0.641 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0533 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0365 0.641 0.5
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0064 0 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0365 0.641 1
Leishmania major monoglyceride lipase, putative 0.0365 0.641 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0365 0.641 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0365 0.641 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0533 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0365 0.641 1
Schistosoma mansoni amidase 0.0533 1 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0533 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0365 0.641 0.5
Plasmodium falciparum lysophospholipase, putative 0.0365 0.641 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.4719 0.4719
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0365 0.641 1
Mycobacterium ulcerans hypothetical protein 0.0365 0.641 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0365 0.641 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0316 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.6573 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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