Detailed information for compound 1360479

Basic information

Technical information
  • TDR Targets ID: 1360479
  • Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1- pyridin-4-ylethyl] 6-chloropyridine-3-carboxy late
  • MW: 425.822 | Formula: C21H16ClN3O5
  • H donors: 1 H acceptors: 4 LogP: 2.94 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cn1)C(=O)OC(c1ccncc1)C(=O)NCc1ccc2c(c1)OCO2
  • InChi: 1S/C21H16ClN3O5/c22-18-4-2-15(11-24-18)21(27)30-19(14-5-7-23-8-6-14)20(26)25-10-13-1-3-16-17(9-13)29-12-28-16/h1-9,11,19H,10,12H2,(H,25,26)
  • InChiKey: YQPLVHGTOQYAAL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-(4-pyridyl)ethyl] 6-chloropyridine-3-carboxylate
  • 6-chloro-3-pyridinecarboxylic acid [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-(4-pyridyl)ethyl] ester
  • 6-chloronicotinic acid [2-(1,3-benzodioxol-5-ylmethylamino)-2-keto-1-(4-pyridyl)ethyl] ester
  • [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-pyridin-4-yl-ethyl] 6-chloropyridine-3-carboxylate
  • MLS000707426
  • SMR000288891
  • ASN 07461826

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
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2929 0.1423
Echinococcus granulosus tar DNA binding protein 0.0064 0.2929 0.1423
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.071 0.5
Schistosoma mansoni hypothetical protein 0.0172 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.071 0.5
Loa Loa (eye worm) TAR-binding protein 0.0064 0.2929 0.3727
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.071 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2929 0.1423
Echinococcus multilocularis tar DNA binding protein 0.0064 0.2929 0.1423
Brugia malayi hypothetical protein 0.003 0.071 0.1065
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2929 0.1423
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1755 0.1756
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1755 0.2634
Brugia malayi RNA binding protein 0.0064 0.2929 0.4395
Brugia malayi TAR-binding protein 0.0064 0.2929 0.4395
Brugia malayi MH2 domain containing protein 0.0121 0.6663 1
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.2929 0.4395
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.6663 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.6663 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2929 0.1423
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.071 0.5
Echinococcus multilocularis geminin 0.0172 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.2929 0.3727
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.071 0.5
Loa Loa (eye worm) RNA binding protein 0.0064 0.2929 0.3727
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2929 0.1423
Schistosoma mansoni hypothetical protein 0.0172 1 1
Leishmania major hypothetical protein, conserved 0.003 0.071 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.071 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.071 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2818 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] 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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