Detailed information for compound 1524868

Basic information

Technical information
  • TDR Targets ID: 1524868
  • Name: ethyl 5-chloro-6-[4-[(3-methylphenyl)carbamoy l]piperazin-1-yl]pyridine-3-carboxylate
  • MW: 402.875 | Formula: C20H23ClN4O3
  • H donors: 1 H acceptors: 3 LogP: 3.18 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cnc(c(c1)Cl)N1CCN(CC1)C(=O)Nc1cccc(c1)C
  • InChi: 1S/C20H23ClN4O3/c1-3-28-19(26)15-12-17(21)18(22-13-15)24-7-9-25(10-8-24)20(27)23-16-6-4-5-14(2)11-16/h4-6,11-13H,3,7-10H2,1-2H3,(H,23,27)
  • InChiKey: BJORQEIIUZIBIY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-chloro-6-[4-[[(3-methylphenyl)amino]-oxomethyl]-1-piperazinyl]-3-pyridinecarboxylic acid ethyl ester
  • 5-chloro-6-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]nicotinic acid ethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens purinergic receptor P2Y, G-protein coupled, 12 Starlite/ChEMBL 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
Loa Loa (eye worm) hypothetical protein 0.0132 0.0601 0.0601
Brugia malayi metabotropic glutamate receptor type 2 0.0396 0.346 0.4342
Loa Loa (eye worm) glutamate receptor 0.032 0.2633 0.2633
Loa Loa (eye worm) hypothetical protein 0.1 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0736 0.7141 0.8962
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0924 0.9173 1
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0132 0.0601 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.1 1 1
Trypanosoma cruzi extracellular receptor, putative 0.0076 0 0.5
Echinococcus granulosus GPCR family 3 C terminal 0.0132 0.0601 0.0601
Brugia malayi Metabotropic glutamate receptor precursor. 0.0812 0.7968 1
Schistosoma mansoni hypothetical protein 0.0132 0.0601 0.0655
Schistosoma mansoni metabotropic glutamate receptor 0.068 0.654 0.713
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0208 0.1427 0.1427
Brugia malayi Receptor family ligand binding region containing protein 0.0208 0.1427 0.1792
Schistosoma mansoni metabotropic glutamate receptor 0.0396 0.346 0.3772
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0132 0.0601 0.0754
Entamoeba histolytica hypothetical protein 0.0076 0 0.5
Onchocerca volvulus Poor gastrulation protein homolog 0.0132 0.0601 1
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0208 0.1427 0.1427
Echinococcus multilocularis metabotropic glutamate receptor 2 0.068 0.654 0.654
Echinococcus multilocularis GPCR, family 3, C terminal 0.0132 0.0601 0.0601
Echinococcus granulosus metabotropic glutamate receptor 2 0.068 0.654 0.654
Leishmania major extracellular receptor, putative 0.0076 0 0.5
Loa Loa (eye worm) glutamate receptor 0.0812 0.7968 0.7968
Loa Loa (eye worm) hypothetical protein 0.0208 0.1427 0.1427

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.24 uM Displacement of [125I]-AZ11931285 from human recombinant P2Y12 receptor expressed in platelet cell membrane after 1 hr by scintillation counting ChEMBL. 21507636
IC50 (functional) = 0.42 uM Antagonist activity at human recombinant P2Y12 receptor expressed in platelet cell membrane by [35S]GTPgammaS binding assay ChEMBL. 21507636

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

1 literature reference was collected for this gene.

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