Detailed information for compound 1281774

Basic information

Technical information
  • TDR Targets ID: 1281774
  • Name: (4-methoxy-2-methylphenyl)-[1-(1,2,5-thiadiaz ole-3-carbonyl)piperidin-3-yl]methanone
  • MW: 345.416 | Formula: C17H19N3O3S
  • H donors: 0 H acceptors: 4 LogP: 2.33 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1nsnc1
  • InChi: 1S/C17H19N3O3S/c1-11-8-13(23-2)5-6-14(11)16(21)12-4-3-7-20(10-12)17(22)15-9-18-24-19-15/h5-6,8-9,12H,3-4,7,10H2,1-2H3
  • InChiKey: XQTNPAYFJXXUTB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-methoxy-2-methyl-phenyl)-[1-(1,2,5-thiadiazole-3-carbonyl)-3-piperidyl]methanone
  • (4-methoxy-2-methylphenyl)-[1-[oxo-(1,2,5-thiadiazol-3-yl)methyl]-3-piperidinyl]methanone
  • (4-methoxy-2-methyl-phenyl)-[1-(1,2,5-thiadiazol-3-ylcarbonyl)piperidin-3-yl]methanone
  • (4-methoxy-2-methylphenyl)[1-(1,2,5-thiadiazol-3-ylcarbonyl)piperidin-3-yl]methanone
  • MLS000731827
  • SMR000318047

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
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
Echinococcus multilocularis GPCR, family 2 0.0019 0 0.5
Trypanosoma brucei ferric reductase transmembrane protein, putative 0.004 0.3174 0.5
Leishmania major ferric reductase, putative 0.004 0.3174 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.3963 0.3963
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.6187 0.6187
Loa Loa (eye worm) hypothetical protein 0.006 0.6187 0.6187
Onchocerca volvulus Dual oxidase homolog 0.0086 1 0.5
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.004 0.3174 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.6187 0.6187
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.6187 0.6187
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.3323 0.3323
Loa Loa (eye worm) blistered cuticle protein 3 0.0086 1 1
Echinococcus granulosus GPCR family 2 0.0019 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0 0.5
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.004 0.3174 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.3323 0.3323
Schistosoma mansoni hypothetical protein 0.0041 0.3323 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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) 63.0957 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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
Potency (functional) 89.1251 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

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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