Detailed information for compound 1496562

Basic information

Technical information
  • TDR Targets ID: 1496562
  • Name: 1-(2-amino-2-oxoethyl)-N-phenylpyridin-1-ium- 3-carboxamide iodide
  • MW: 383.184 | Formula: C14H14IN3O2
  • H donors: 2 H acceptors: 2 LogP: 1.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)C[n+]1cccc(c1)C(=O)Nc1ccccc1.[I-]
  • InChi: 1S/C14H13N3O2.HI/c15-13(18)10-17-8-4-5-11(9-17)14(19)16-12-6-2-1-3-7-12;/h1-9H,10H2,(H2-,15,16,18,19);1H
  • InChiKey: XRKVKCYWHAHRTF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-amino-2-oxo-ethyl)-N-phenyl-pyridin-1-ium-3-carboxamide iodide
  • 1-(2-amino-2-oxoethyl)-N-phenyl-3-pyridin-1-iumcarboxamide iodide
  • 1-(2-amino-2-keto-ethyl)-N-phenyl-pyridin-1-ium-3-carboxamide iodide
  • 1-Carbamoylmethyl-3-phenylcarbamoyl-pyridinium
  • MLS001211324
  • SMR000514494

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis g protein coupled receptor 0.0074 0 0.5
Onchocerca volvulus 0.0074 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0074 0 0.5
Echinococcus multilocularis fmrfamide receptor 0.0074 0 0.5
Onchocerca volvulus 0.0074 0 0.5
Schistosoma mansoni cytochrome b 0.0194 1 1
Onchocerca volvulus 0.0074 0 0.5
Echinococcus multilocularis neuropeptide FF receptor 2 0.0074 0 0.5
Echinococcus multilocularis serotonin receptor 0.0074 0 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.0074 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0074 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0074 0 0.5
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0074 0 0.5
Onchocerca volvulus 0.0074 0 0.5
Onchocerca volvulus 0.0074 0 0.5
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0074 0 0.5
Onchocerca volvulus 0.0074 0 0.5
Echinococcus multilocularis somatostatin receptor 0.0074 0 0.5
Echinococcus multilocularis g protein coupled receptor 0.0074 0 0.5
Onchocerca volvulus 0.0074 0 0.5
Echinococcus multilocularis orexin receptor type 2 0.0074 0 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.0074 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0074 0 0.5
Plasmodium vivax cytochrome b 0.0194 1 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0074 0 0.5
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0074 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0074 0 0.5
Echinococcus multilocularis allatostatin A receptor 0.0074 0 0.5
Onchocerca volvulus 0.0074 0 0.5
Echinococcus multilocularis sex peptide receptor 0.0074 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0074 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0074 0 0.5
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0194 1 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0074 0 0.5
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0074 0 0.5
Onchocerca volvulus 0.0074 0 0.5
Loa Loa (eye worm) cytochrome b 0.0194 1 1
Toxoplasma gondii apocytochrome b, putative 0.0194 1 0.5
Echinococcus multilocularis G-protein coupled receptor, putative 0.0074 0 0.5
Plasmodium falciparum cytochrome b 0.0194 1 0.5
Onchocerca volvulus 0.0074 0 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0074 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0074 0 0.5
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0074 0 0.5
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0074 0 0.5
Onchocerca volvulus 0.0074 0 0.5
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0074 0 0.5
Onchocerca volvulus 0.0074 0 0.5
Onchocerca volvulus 0.0074 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0074 0 0.5
Echinococcus multilocularis serotonin receptor 0.0074 0 0.5
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0074 0 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.0074 0 0.5
Echinococcus multilocularis G protein coupled receptor 139 0.0074 0 0.5
Schistosoma mansoni cytochrome b 0.0194 1 1
Echinococcus multilocularis neuropeptide s receptor 0.0074 0 0.5
Echinococcus multilocularis g-protein coupled receptor 0.0074 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0074 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0074 0 0.5
Onchocerca volvulus 0.0074 0 0.5
Echinococcus multilocularis fmrfamide receptor 0.0074 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0074 0 0.5
Onchocerca volvulus 0.0074 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0074 0 0.5
Toxoplasma gondii cytochrome b 0.0194 1 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0074 0 0.5
Echinococcus granulosus cytochrome B 0.0194 1 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0074 0 0.5
Onchocerca volvulus 0.0074 0 0.5
Echinococcus multilocularis dro:myosuppressin receptor 0.0074 0 0.5
Onchocerca volvulus 0.0074 0 0.5
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0074 0 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0074 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0074 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0238 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1475 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) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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 (functional) 100 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

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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