Detailed information for compound 1312563

Basic information

Technical information
  • TDR Targets ID: 1312563
  • Name: N-[(4-methoxyphenyl)methyl]-2-[(2-methylpheny l)-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4- ylacetamide
  • MW: 485.597 | Formula: C28H27N3O3S
  • H donors: 1 H acceptors: 3 LogP: 4.39 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CNC(=O)C(N(c1ccccc1C)C(=O)Cc1cccs1)c1ccncc1
  • InChi: 1S/C28H27N3O3S/c1-20-6-3-4-8-25(20)31(26(32)18-24-7-5-17-35-24)27(22-13-15-29-16-14-22)28(33)30-19-21-9-11-23(34-2)12-10-21/h3-17,27H,18-19H2,1-2H3,(H,30,33)
  • InChiKey: WTRONHFKZWSGDB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-methoxyphenyl)methyl]-2-[(2-methylphenyl)-[2-(2-thienyl)acetyl]amino]-2-(4-pyridyl)acetamide
  • N-[(4-methoxyphenyl)methyl]-2-[(2-methylphenyl)-[1-oxo-2-(2-thienyl)ethyl]amino]-2-(4-pyridyl)acetamide
  • N-(4-methoxybenzyl)-2-[(2-methylphenyl)-[2-(2-thienyl)acetyl]amino]-2-(4-pyridyl)acetamide
  • N-[(4-methoxyphenyl)methyl]-2-[(2-methylphenyl)-(2-thiophen-2-ylethanoyl)amino]-2-pyridin-4-yl-ethanamide
  • ASN 05580547
  • MLS000555750
  • N-(4-Methoxy-benzyl)-2-pyridin-4-yl-2-[(2-thiophen-2-yl-acetyl)-o-tolyl-amino]-acetamide
  • SMR000173174
  • Oprea1_875765

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
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 transcription factor LCR-F1 0.0043 0.0296 0.0498
Brugia malayi hypothetical protein 0.0043 0.0296 0.0344
Brugia malayi Pre-SET motif family protein 0.0251 0.8611 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0296 0.0498
Trypanosoma cruzi hypothetical protein, conserved 0.0185 0.5942 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 1 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0296 0.5
Brugia malayi Kringle domain containing protein 0.0185 0.5942 0.6901
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0296 0.0498
Onchocerca volvulus 0.0185 0.5942 0.5942
Schistosoma mansoni hypothetical protein 0.0043 0.0296 0.0498
Loa Loa (eye worm) hypothetical protein 0.0185 0.5942 0.6901
Entamoeba histolytica hypothetical protein 0.0043 0.0296 0.5
Echinococcus granulosus tissue type plasminogen activator 0.0185 0.5942 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0185 0.5942 1
Entamoeba histolytica hypothetical protein 0.0043 0.0296 0.5
Schistosoma mansoni hypothetical protein 0.0185 0.5942 1
Brugia malayi Protein kinase domain containing protein 0.0185 0.5942 0.6901
Echinococcus multilocularis tissue type plasminogen activator 0.0185 0.5942 1
Toxoplasma gondii kringle domain-containing protein 0.0185 0.5942 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0185 0.5942 0.5
Leishmania major hypothetical protein, conserved 0.0185 0.5942 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0185 0.5942 0.6901
Entamoeba histolytica hypothetical protein 0.0043 0.0296 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8611 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5805 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.5893 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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

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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