Detailed information for compound 1387163

Basic information

Technical information
  • TDR Targets ID: 1387163
  • Name: methyl 1-(2-oxo1H-quinoline-4-carbonyl)piperi dine-4-carboxylate
  • MW: 314.336 | Formula: C17H18N2O4
  • H donors: 1 H acceptors: 4 LogP: 1.97 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1CCN(CC1)C(=O)c1cc(O)nc2c1cccc2
  • InChi: 1S/C17H18N2O4/c1-23-17(22)11-6-8-19(9-7-11)16(21)13-10-15(20)18-14-5-3-2-4-12(13)14/h2-5,10-11H,6-9H2,1H3,(H,18,20)
  • InChiKey: CUQXDMCTMXMIAS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[oxo-(2-oxo-1H-quinolin-4-yl)methyl]-4-piperidinecarboxylic acid methyl ester
  • 1-(2-keto1H-quinoline-4-carbonyl)isonipecotic acid methyl ester
  • methyl 1-[(2-oxo-1H-quinolin-4-yl)carbonyl]piperidine-4-carboxylate
  • SMR000372132
  • T5210855
  • ZINC03296420
  • MLS000774613

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens galactosidase, alpha Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum expressed protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum ko:K01204 alpha-N-acetylgalactosaminidase [EC3.2.1.49], putative Get druggable targets OG5_127620 All targets in OG5_127620
Brugia malayi Melibiase family protein Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis Glycoside hydrolase, family 27 Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Toxoplasma gondii melibiase subfamily protein Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase precursor, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Neospora caninum hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi ecdysteroid receptor 0.0083 0.002 0.0139
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0124 0.1059 0.1174
Brugia malayi Peroxidasin 0.0139 0.1441 1
Onchocerca volvulus Peroxidase homolog 0.0139 0.1441 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0083 0.002 0.0139
Schistosoma mansoni coup transcription factor 0.0083 0.002 0.002
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0083 0.002 0.0139
Schistosoma mansoni retinoic acid receptor RXR 0.0472 1 1
Onchocerca volvulus 0.0139 0.1441 1
Brugia malayi steroid hormone receptor 0.0083 0.002 0.0139
Loa Loa (eye worm) hypothetical protein 0.0139 0.1441 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.1059 0.1059
Brugia malayi hypothetical protein 0.0139 0.1441 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0082 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.1441 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0083 0.002 0.0139
Schistosoma mansoni thyroid hormone receptor 0.0083 0.002 0.002
Loa Loa (eye worm) animal heme peroxidase 0.0139 0.1441 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0083 0.002 0.0139
Loa Loa (eye worm) hypothetical protein 0.0083 0.002 0.0139
Onchocerca volvulus Peroxidase homolog 0.0139 0.1441 1
Schistosoma mansoni nuclear hormone receptor 0.0083 0.002 0.002
Loa Loa (eye worm) blistered cuticle protein 3 0.0139 0.1441 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0124 0.1059 0.1041
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0083 0.002 0.0139
Brugia malayi nuclear receptor NHR-88 0.0083 0.002 0.0139
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0083 0.002 0.0139
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0083 0.002 0.0139
Brugia malayi nuclear hormone receptor 0.0083 0.002 0.0139
Brugia malayi Animal haem peroxidase family protein 0.0139 0.1441 1
Schistosoma mansoni thyroid hormone receptor 0.0083 0.002 0.002
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0083 0.002 0.002
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0083 0.002 0.0139
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0083 0.002 0.002
Brugia malayi Animal haem peroxidase family protein 0.0139 0.1441 1
Brugia malayi Animal haem peroxidase family protein 0.0139 0.1441 1
Brugia malayi Steroid receptor seven-up type 2 0.0083 0.002 0.0139
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0083 0.002 0.0139
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0083 0.002 0.002
Onchocerca volvulus 0.0139 0.1441 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0083 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0139 0.1441 1
Onchocerca volvulus Dual oxidase homolog 0.0139 0.1441 1
Schistosoma mansoni hypothetical protein 0.0205 0.3138 0.3138
Brugia malayi Animal haem peroxidase family protein 0.0139 0.1441 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.1441 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0083 0.002 0.002
Echinococcus granulosus peroxidasin 0.0139 0.1441 0.1424
Loa Loa (eye worm) hypothetical protein 0.0139 0.1441 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0083 0.002 0.002
Brugia malayi photoreceptor-specific nuclear receptor 0.0083 0.002 0.0139
Loa Loa (eye worm) hypothetical protein 0.0083 0.002 0.0139
Loa Loa (eye worm) animal heme peroxidase 0.0139 0.1441 1
Brugia malayi Nuclear hormone receptor-like 1 0.0083 0.002 0.0139
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0083 0.002 0.0139
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0083 0.002 0.0139
Echinococcus multilocularis geminin 0.0205 0.3138 0.3523
Loa Loa (eye worm) hypothetical protein 0.0139 0.1441 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0083 0.002 0.0139
Schistosoma mansoni hypothetical protein 0.0205 0.3138 0.3138
Onchocerca volvulus Chorion peroxidase homolog 0.0139 0.1441 1
Loa Loa (eye worm) animal heme peroxidase 0.0139 0.1441 1
Echinococcus multilocularis peroxidasin 0.0139 0.1441 0.1606
Onchocerca volvulus 0.0139 0.1441 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.1441 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.1441 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.1441 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.002 0.0139
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0083 0.002 0.0139
Loa Loa (eye worm) hypothetical protein 0.0083 0.002 0.0139
Loa Loa (eye worm) hypothetical protein 0.0083 0.002 0.0139
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0083 0.002 0.0139
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.1059 0.1059
Brugia malayi Animal haem peroxidase family protein 0.0139 0.1441 1
Onchocerca volvulus Peroxidasin homolog 0.0139 0.1441 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0083 0.002 0.002
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0124 0.1059 0.1174
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0083 0.002 0.0139
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0083 0.002 0.0139
Schistosoma mansoni RAR-like nuclear receptor 0.0083 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0139 0.1441 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.1441 1
Onchocerca volvulus Peroxidasin homolog 0.0139 0.1441 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.002 0.0139
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0083 0.002 0.0139
Loa Loa (eye worm) hypothetical protein 0.0139 0.1441 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0083 0.002 0.0139
Loa Loa (eye worm) hypothetical protein 0.0139 0.1441 1
Brugia malayi Blistered cuticle protein 3 0.0139 0.1441 1
Loa Loa (eye worm) animal heme peroxidase 0.0139 0.1441 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.1441 1
Schistosoma mansoni peroxidasin 0.0139 0.1441 0.1441
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0083 0.002 0.0139
Schistosoma mansoni peroxidasin 0.0139 0.1441 0.1441
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0428 0.887 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.002 0.0139
Toxoplasma gondii melibiase subfamily protein 0.0124 0.1059 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.1059 0.1059
Loa Loa (eye worm) steroid hormone receptor 0.0083 0.002 0.0139
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0083 0.002 0.0139
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.1059 0.1059
Echinococcus granulosus geminin 0.0205 0.3138 0.3124
Loa Loa (eye worm) hypothetical protein 0.0083 0.002 0.0139

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.13 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] 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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