Detailed information for compound 1454234

Basic information

Technical information
  • TDR Targets ID: 1454234
  • Name: 1-[(4-ethoxyphenyl)methyl]-2-methyl-5-oxo-N-( pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
  • MW: 367.442 | Formula: C21H25N3O3
  • H donors: 1 H acceptors: 3 LogP: 1.61 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)CN1C(=O)CCC1(C)C(=O)NCc1cccnc1
  • InChi: 1S/C21H25N3O3/c1-3-27-18-8-6-16(7-9-18)15-24-19(25)10-11-21(24,2)20(26)23-14-17-5-4-12-22-13-17/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H,23,26)
  • InChiKey: WAWUUUORWHLWHY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(4-ethoxyphenyl)methyl]-2-methyl-5-oxo-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide
  • 1-[(4-ethoxyphenyl)methyl]-2-methyl-5-oxo-N-(3-pyridylmethyl)-2-pyrrolidinecarboxamide
  • 1-(4-ethoxybenzyl)-5-keto-2-methyl-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide
  • MLS000116449
  • SMR000093423

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
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
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0.0051 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0031 0.0051 1
Brugia malayi Latrophilin receptor protein 2 0.0191 0.1731 0.2851
Brugia malayi RNA recognition motif domain containing protein 0.032 0.3082 0.5078
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0605 0.6069 1
Brugia malayi Muscleblind-like protein 0.018 0.1616 0.2662
Brugia malayi hypothetical protein 0.0286 0.2719 0.4481
Schistosoma mansoni tar DNA-binding protein 0.032 0.3082 0.7558
Brugia malayi RNA binding protein 0.032 0.3082 0.5078
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0031 0.0051 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0031 0.0051 0.5
Brugia malayi Isocitrate dehydrogenase 0.0031 0.0051 0.0084
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.1037 0.1709
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0191 0.1731 0.5542
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.032 0.3082 0.5078
Loa Loa (eye worm) hypothetical protein 0.0191 0.1731 0.2851
Echinococcus multilocularis muscleblind protein 0.018 0.1616 0.1573
Schistosoma mansoni tar DNA-binding protein 0.032 0.3082 0.7558
Schistosoma mansoni hypothetical protein 0.0413 0.4061 1
Schistosoma mansoni hypothetical protein 0.0191 0.1731 0.4189
Loa Loa (eye worm) hypothetical protein 0.0286 0.2719 0.4481
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0191 0.1731 0.1688
Schistosoma mansoni tar DNA-binding protein 0.032 0.3082 0.7558
Schistosoma mansoni hypothetical protein 0.0191 0.1731 0.4189
Brugia malayi MH2 domain containing protein 0.0125 0.1037 0.1709
Loa Loa (eye worm) RNA binding protein 0.032 0.3082 0.5078
Toxoplasma gondii isocitrate dehydrogenase 0.0031 0.0051 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0605 0.6069 1
Schistosoma mansoni tar DNA-binding protein 0.032 0.3082 0.7558
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0031 0.0051 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0334 0.0705
Loa Loa (eye worm) hypothetical protein 0.0413 0.4061 0.6691
Schistosoma mansoni hypothetical protein 0.0058 0.0334 0.0705
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0.0051 1
Echinococcus multilocularis GPCR, family 2 0.0191 0.1731 0.1688
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.2719 0.2682
Brugia malayi TAR-binding protein 0.032 0.3082 0.5078
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0191 0.1731 0.5542
Brugia malayi latrophilin 2 splice variant baaae 0.0413 0.4061 0.6691
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.2719 0.8805
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0605 0.6069 1
Schistosoma mansoni hypothetical protein 0.0191 0.1731 0.4189
Toxoplasma gondii isocitrate dehydrogenase 0.0031 0.0051 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0031 0.0051 1
Schistosoma mansoni tar DNA-binding protein 0.032 0.3082 0.7558
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0334 0.055
Loa Loa (eye worm) hypothetical protein 0.018 0.1616 0.2662
Schistosoma mansoni hypothetical protein 0.0191 0.1731 0.4189
Brugia malayi isocitrate dehydrogenase 0.0031 0.0051 0.0084
Loa Loa (eye worm) hypothetical protein 0.018 0.1616 0.2662
Echinococcus granulosus GPCR family 2 0.0191 0.1731 0.5542
Echinococcus multilocularis tar DNA binding protein 0.032 0.3082 0.3046
Loa Loa (eye worm) isocitrate dehydrogenase 0.0031 0.0051 0.0084
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0.0051 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0191 0.1731 0.2851
Loa Loa (eye worm) TAR-binding protein 0.032 0.3082 0.5078
Onchocerca volvulus 0.0058 0.0334 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0191 0.1731 0.2851
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.1037 0.1709
Loa Loa (eye worm) hypothetical protein 0.0605 0.6069 1
Echinococcus granulosus tar DNA binding protein 0.032 0.3082 1
Echinococcus granulosus muscleblind protein 0.018 0.1616 0.5163
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0191 0.1731 0.1688
Echinococcus multilocularis muscleblind protein 1 0.018 0.1616 0.1573

Activities

Activity type Activity value Assay description Source 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) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 7.9433 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.3225 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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