Detailed information for compound 1349451

Basic information

Technical information
  • TDR Targets ID: 1349451
  • Name: N-(2,2-diethoxyethyl)-6-phenylthieno[3,2-e]py rimidin-4-amine
  • MW: 343.443 | Formula: C18H21N3O2S
  • H donors: 1 H acceptors: 2 LogP: 4.14 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(CNc1ncnc2c1cc(s2)c1ccccc1)OCC
  • InChi: 1S/C18H21N3O2S/c1-3-22-16(23-4-2)11-19-17-14-10-15(13-8-6-5-7-9-13)24-18(14)21-12-20-17/h5-10,12,16H,3-4,11H2,1-2H3,(H,19,20,21)
  • InChiKey: GTPSTUXMKBXSPX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2,2-diethoxyethyl)-6-phenyl-thieno[3,2-e]pyrimidin-4-amine
  • N-(2,2-diethoxyethyl)-6-phenyl-4-thieno[3,2-e]pyrimidinamine
  • 2,2-diethoxyethyl-(6-phenylthieno[3,2-e]pyrimidin-4-yl)amine
  • T5232364
  • ZINC06602704

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Rattus norvegicus Dual specificity tyrosine-phosphorylation-regulated kinase 1A Starlite/ChEMBL No references
Homo sapiens flap structure-specific endonuclease 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Babesia bovis XPG N-terminal domain and XPG I-region domain containing protein Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Plasmodium vivax flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania braziliensis serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Giardia lamblia Flap structure-specific endonuclease Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium hominis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Plasmodium falciparum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium yoelii flap endonuclease-1-related Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica Flap nuclease, putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901
Plasmodium berghei flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania braziliensis flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus granulosus flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum expressed protein Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus multilocularis dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus granulosus dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania mexicana serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania mexicana flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
Theileria parva flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Cryptosporidium parvum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania major flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
Trichomonas vaginalis flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania infantum serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Toxoplasma gondii flap structure-specific endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Neospora caninum flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium knowlesi flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Serine/threonine-protein kinase minibrain, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei gambiense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum ko:K04799 flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania donovani serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania donovani flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Trypanosoma brucei exonuclease, putative flap structure-specific endonuclease 1 380 aa 322 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0107 0.0261 0.9939
Schistosoma mansoni hypothetical protein 0.0019 0.0007 0.0281
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0007 0.0281
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0108 0.0263 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0112 0.4245
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0007 0.0281
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0031 0.0043 0.1639
Loa Loa (eye worm) hypothetical protein 0.0107 0.0261 0.9939
Entamoeba histolytica protein kinase domain containing protein 0.0108 0.0263 1
Echinococcus granulosus dual specificity 0.0108 0.0263 1
Schistosoma mansoni hypothetical protein 0.0041 0.0071 0.2702
Brugia malayi Flap endonuclease-1 0.0031 0.0043 0.1639
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0112 0.4245
Echinococcus granulosus flap endonuclease 1 0.0031 0.0043 0.1639
Entamoeba histolytica protein kinase, putative 0.0108 0.0263 1
Plasmodium falciparum flap endonuclease 1 0.0031 0.0043 1
Entamoeba histolytica hypothetical protein 0.0108 0.0263 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.3489 1 1
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.3489 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0007 0.0281
Trichomonas vaginalis flap endonuclease-1, putative 0.0031 0.0043 1
Entamoeba histolytica protein kinase, putative 0.0108 0.0263 1
Mycobacterium ulcerans hypothetical protein 0.064 0.1795 0.1795
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0112 0.4245
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0112 0.4245
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0007 0.0281
Chlamydia trachomatis UDP-3-O-acylglucosamine N-acyltransferase 0.0016 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0007 0.0281
Mycobacterium tuberculosis Conserved hypothetical protein 0.064 0.1795 0.1795
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0126 0.4789
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.064 0.1795 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0108 0.0263 1
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.3489 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0112 0.4245
Plasmodium vivax flap endonuclease 1, putative 0.0031 0.0043 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0112 0.4245
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0031 0.0043 0.1639
Schistosoma mansoni hypothetical protein 0.0019 0.0007 0.0281
Schistosoma mansoni serine/threonine protein kinase 0.0108 0.0263 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0112 0.4245
Schistosoma mansoni flap endonuclease-1 0.0028 0.0034 0.1308
Echinococcus granulosus GPCR family 2 0.0019 0.0007 0.0281
Schistosoma mansoni hypothetical protein 0.0019 0.0007 0.0281
Loa Loa (eye worm) flap endonuclease-1 0.0031 0.0043 0.1639
Treponema pallidum licC protein (licC) 0.064 0.1795 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0126 0.4789
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0112 0.4245
Mycobacterium tuberculosis Conserved hypothetical protein 0.064 0.1795 0.1795
Schistosoma mansoni hypothetical protein 0.0019 0.0007 0.0281
Mycobacterium ulcerans molybdopterin-guanine dinucleotide biosynthesis protein A 0.064 0.1795 0.1795
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0031 0.0043 0.1639
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0126 0.4789
Echinococcus multilocularis flap endonuclease 1 0.0031 0.0043 0.1639
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0031 0.0043 0.024
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0007 0.0281
Loa Loa (eye worm) hypothetical protein 0.006 0.0126 0.4789
Echinococcus multilocularis dual specificity 0.0108 0.0263 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0108 0.0263 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0007 0.0281
Brugia malayi Protein kinase domain containing protein 0.0108 0.0263 1
Giardia lamblia Flap structure-specific endonuclease 0.0031 0.0043 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0108 0.0263 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0112 0.4245
Echinococcus multilocularis GPCR, family 2 0.0019 0.0007 0.0281
Loa Loa (eye worm) hypothetical protein 0.0019 0.0007 0.0281
Loa Loa (eye worm) hypothetical protein 0.0041 0.0071 0.2702
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0108 0.0263 1
Chlamydia trachomatis acyl-ACP--UDP-N-acetylglucosamine O-acyltransferase 0.0016 0 0.5
Entamoeba histolytica Flap nuclease, putative 0.0031 0.0043 0.1639
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0071 0.2702
Mycobacterium ulcerans hypothetical protein 0.064 0.1795 0.1795

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 3.298 uM PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442] ChEMBL. No reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 11.2202 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 13.1154 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) 17.7828 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 79.4328 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

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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