Detailed information for compound 1269107

Basic information

Technical information
  • TDR Targets ID: 1269107
  • Name: N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimi din-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1, 5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropy l)acetamide
  • MW: 474.58 | Formula: C21H30N8O3S
  • H donors: 2 H acceptors: 6 LogP: 2.52 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CN(c1c(=O)[nH]c(=O)n(c1N)CC(C)C)C(=O)CSc1nn2c(n1)nc(cc2C)C)C
  • InChi: 1S/C21H30N8O3S/c1-11(2)8-27(16-17(22)28(9-12(3)4)21(32)24-18(16)31)15(30)10-33-20-25-19-23-13(5)7-14(6)29(19)26-20/h7,11-12H,8-10,22H2,1-6H3,(H,24,31,32)
  • InChiKey: PYQPGZZSWVMFOS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(6-amino-1-isobutyl-2,4-dioxo-pyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-isobutyl-acetamide
  • N-(6-amino-1-isobutyl-2,4-dioxo-5-pyrimidinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-isobutylacetamide
  • N-(6-amino-1-isobutyl-2,4-diketo-pyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-isobutyl-acetamide
  • N-[6-amino-1-(2-methylpropyl)-2,4-dioxo-pyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)ethanamide
  • SMR000377118
  • T5328290
  • MLS000772492

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0026 0.0199 0.1796
Echinococcus multilocularis glutamate receptor 2 0.0027 0.0213 0.068
Loa Loa (eye worm) hypothetical protein 0.006 0.1108 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0034 0.0414 0.1323
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0034 0.0414 0.1323
Echinococcus multilocularis nmda type glutamate receptor 0.0033 0.0381 0.122
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0026 0.0199 0.0636
Onchocerca volvulus 0.0026 0.0199 0.5
Echinococcus multilocularis glutamate receptor 2 0.002 0.0022 0.0069
Echinococcus granulosus nmda type glutamate receptor 0.0033 0.0381 0.122
Onchocerca volvulus 0.0026 0.0199 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.046 0.1473
Plasmodium falciparum enoyl-acyl carrier reductase 0.039 1 1
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0026 0.0199 0.0636
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.039 1 1
Loa Loa (eye worm) oxidoreductase 0.0026 0.0199 0.1796
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0026 0.0199 0.1796
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0026 0.0199 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0026 0.0199 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1108 1
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0026 0.0199 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0199 0.1796
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.046 0.4155
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0034 0.0414 0.1323
Trypanosoma brucei oxidoreductase-like protein 0.0026 0.0199 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.046 0.4155
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.055 0.1759
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1108 1
Leishmania major pteridine reductase 1 0.0026 0.0199 0.5
Loa Loa (eye worm) retinol dehydrogenase 12 0.0026 0.0199 0.1796
Schistosoma mansoni glutamate receptor AMPA 0.0027 0.0213 0.068
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.039 1 1
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0026 0.0199 0.5
Schistosoma mansoni dihydropteridine reductase 0.0026 0.0199 0.0636
Schistosoma mansoni glutamate receptor AMPA 0.0027 0.0213 0.068
Echinococcus multilocularis glutamate receptor 2 0.0034 0.0414 0.1323
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.039 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.046 0.1473
Echinococcus granulosus glutamate NMDA receptor subunit 0.0135 0.3127 1
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.055 0.1759
Loa Loa (eye worm) glutamate receptor 1 0.0027 0.0213 0.1919
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0026 0.0199 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0595 0.5371
Schistosoma mansoni glutamate receptor kainate 0.0027 0.0213 0.068
Schistosoma mansoni glutamate receptor NMDA 0.0135 0.3127 1
Brugia malayi Glutamate receptor 1 precursor 0.0027 0.0213 0.1919
Brugia malayi Glutamate receptor 2 precursor 0.0027 0.0213 0.1919
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.039 1 1
Echinococcus granulosus glutamate receptor 2 0.0034 0.0414 0.1323
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0026 0.0199 0.5
Schistosoma mansoni glutamate receptor kainate 0.0027 0.0213 0.068
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0026 0.0199 0.5
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0026 0.0199 0.0636
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0034 0.0414 0.1323
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0034 0.0414 0.1323
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0026 0.0199 0.5
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0135 0.3127 1
Schistosoma mansoni hypothetical protein 0.0041 0.0595 0.1904
Schistosoma mansoni glutamate receptor kainate 0.0027 0.0213 0.068
Leishmania major oxidoreductase-like protein 0.0026 0.0199 0.5
Schistosoma mansoni ATP-binding cassette transporter 0.0027 0.0213 0.068
Loa Loa (eye worm) hypothetical protein 0.0041 0.0595 0.5371
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.039 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0033 0.0381 0.122
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0034 0.0414 0.1323
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0026 0.0199 0.1796
Trypanosoma brucei pteridine reductase 1 0.0026 0.0199 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0332 0.2995
Trichomonas vaginalis hypothetical protein 0.039 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0034 0.0414 0.1323
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0034 0.0414 0.1323
Echinococcus granulosus glutamate receptor 2 0.002 0.0022 0.0069
Plasmodium vivax enoyl-acyl carrier protein reductase 0.039 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1108 1
Schistosoma mansoni glutamate receptor NMDA 0.0034 0.0414 0.1323
Loa Loa (eye worm) glutamate receptor 2 0.0027 0.0213 0.1919

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.7783 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (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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