Detailed information for compound 1395118

Basic information

Technical information
  • TDR Targets ID: 1395118
  • Name: N-(2-methoxyethyl)-2-(1,3,6-trimethyl-2,4-dio xopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetami de
  • MW: 352.409 | Formula: C15H20N4O4S
  • H donors: 1 H acceptors: 4 LogP: 0.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCNC(=O)CSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C
  • InChi: 1S/C15H20N4O4S/c1-9-7-17-13-11(14(21)19(3)15(22)18(13)2)12(9)24-8-10(20)16-5-6-23-4/h7H,5-6,8H2,1-4H3,(H,16,20)
  • InChiKey: RGPDTABDYRZNTG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-methoxyethyl)-2-(1,3,6-trimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-5-yl)sulfanyl-acetamide
  • N-(2-methoxyethyl)-2-[(1,3,6-trimethyl-2,4-dioxo-5-pyrido[2,3-d]pyrimidinyl)thio]acetamide
  • 2-[(2,4-diketo-1,3,6-trimethyl-pyrido[2,3-d]pyrimidin-5-yl)thio]-N-(2-methoxyethyl)acetamide
  • N-(2-methoxyethyl)-2-(1,3,6-trimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-5-yl)sulfanyl-ethanamide
  • ZINC04942049
  • G857-0916
  • NCGC00137331-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed 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
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin 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
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin 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 intermediate filament 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
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 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
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus lamin dm0 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
Schistosoma mansoni lamin 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus mitogen activated protein kinase 3 0.0111 0.2532 0.2532
Trichomonas vaginalis CMGC family protein kinase 0.0111 0.2532 0.3652
Loa Loa (eye worm) hypothetical protein 0.006 0.1244 0.1888
Echinococcus granulosus intermediate filament protein 0.0033 0.0561 0.0561
Schistosoma mansoni cellular tumor antigen P53 0.006 0.1244 0.4913
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0 0.5
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0649 0.2562
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0138 0.0138
Brugia malayi MH2 domain containing protein 0.0144 0.3367 0.5418
Brugia malayi MAP kinase sur-1 0.0111 0.2532 0.3999
Loa Loa (eye worm) hypothetical protein 0.0033 0.0561 0.0739
Brugia malayi Pre-SET motif family protein 0.0036 0.0649 0.0795
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0111 0.2532 0.4058
Onchocerca volvulus 0.0286 0.6933 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0111 0.2532 0.2532
Onchocerca volvulus 0.006 0.1244 0.1071
Brugia malayi Pre-SET motif family protein 0.0251 0.6061 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0649 0.2562
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0181 0.0098
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0111 0.2532 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0649 0.2562
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.6061 1
Trichomonas vaginalis CMGC family protein kinase 0.0111 0.2532 0.3652
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0615 0.0615
Echinococcus granulosus lamin 0.0033 0.0561 0.0561
Brugia malayi intermediate filament protein 0.0033 0.0561 0.0646
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0111 0.2532 0.3652
Echinococcus multilocularis lamin 0.0033 0.0561 0.0561
Schistosoma mansoni lamin 0.0033 0.0561 0.2217
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0138 0.0025
Echinococcus granulosus lamin dm0 0.0033 0.0561 0.0561
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3367 0.5463
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0111 0.2532 0.5
Schistosoma mansoni lamin 0.0033 0.0561 0.2217
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0649 0.2562
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0561 0.0739
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0649 0.0649
Loa Loa (eye worm) hypothetical protein 0.0036 0.0649 0.0886
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0111 0.2532 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0111 0.2532 0.5
Onchocerca volvulus 0.0036 0.0649 0.0137
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0561 0.0646
Schistosoma mansoni serine/threonine protein kinase 0.0111 0.2532 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0649 0.0649
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0561 0.0739
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0111 0.2532 1
Echinococcus multilocularis lamin dm0 0.0033 0.0561 0.0561
Trichomonas vaginalis CMGC family protein kinase 0.0111 0.2532 0.3652
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0111 0.2532 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 0.6933 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0111 0.2532 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0111 0.2532 0.2532
Echinococcus multilocularis musashi 0.0033 0.0561 0.0561
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0138 0.0138
Treponema pallidum bacterioferrin (TpF1) 0.001 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3367 0.5463
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0649 0.0649
Schistosoma mansoni intermediate filament proteins 0.0033 0.0561 0.2217
Echinococcus granulosus mitogen activated protein kinase 0.0111 0.2532 0.2532
Trypanosoma brucei protein kinase, putative 0.0111 0.2532 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0111 0.2532 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0546 0.0713
Plasmodium vivax SET domain protein, putative 0.0036 0.0649 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0111 0.2532 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1413 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.2239 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 0.5012 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (binding) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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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