Detailed information for compound 1646738

Basic information

Technical information
  • TDR Targets ID: 1646738
  • Name: N-[6-amino-2,4-dioxo-1-(phenylmethyl)pyrimidi n-5-yl]-2-[(2,4-dimethoxyphenyl)methylideneam ino]oxy-N-ethylacetamide
  • MW: 481.501 | Formula: C24H27N5O6
  • H donors: 2 H acceptors: 3 LogP: 1.88 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CO/N=C/c1ccc(cc1OC)OC
  • InChi: 1S/C24H27N5O6/c1-4-28(20(30)15-35-26-13-17-10-11-18(33-2)12-19(17)34-3)21-22(25)29(24(32)27-23(21)31)14-16-8-6-5-7-9-16/h5-13H,4,14-15,25H2,1-3H3,(H,27,31,32)/b26-13+
  • InChiKey: VZXGLUNPCXMDDW-LGJNPRDNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[6-amino-2,4-dioxo-1-(phenylmethyl)pyrimidin-5-yl]-2-[(2,4-dimethoxyphenyl)methyleneamino]oxy-N-ethyl-acetamide
  • N-[6-amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-2-[(2,4-dimethoxyphenyl)methyleneamino]oxy-N-ethylacetamide
  • N-[6-amino-1-(benzyl)-2,4-diketo-pyrimidin-5-yl]-2-[(2,4-dimethoxybenzylidene)amino]oxy-N-ethyl-acetamide
  • N-[6-amino-2,4-dioxo-1-(phenylmethyl)pyrimidin-5-yl]-2-[(2,4-dimethoxyphenyl)methylideneamino]oxy-N-ethyl-ethanamide
  • T5371189

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hypocretin (orexin) receptor 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens hypocretin (orexin) receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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 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
Echinococcus granulosus neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Echinococcus multilocularis G protein coupled receptor 139 Get druggable targets OG5_127863 All targets in OG5_127863
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
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 %
Echinococcus granulosus sex peptide receptor hypocretin (orexin) receptor 1 425 aa 350 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni pyruvate dehydrogenase 0.023 0.9145 0.8825
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0244 1 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0244 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.023 0.9145 0.8825
Leishmania major developmentally regulated phosphoprotein-like protein 0.0244 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0244 1 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0244 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0099 0.0855 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0244 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.0244 1 1
Loa Loa (eye worm) hypothetical protein 0.0244 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.31691 uM PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718] ChEMBL. No reference
IC50 (functional) 1.77 uM PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 5.93 uM PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718] ChEMBL. No reference
IC50 (functional) 29 uM PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (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

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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