Detailed information for compound 1438635

Basic information

Technical information
  • TDR Targets ID: 1438635
  • Name: N-[(4-ethylphenyl)methyl]-N-methyl-4-oxochrom ene-2-carboxamide
  • MW: 321.37 | Formula: C20H19NO3
  • H donors: 0 H acceptors: 2 LogP: 3.51 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc(cc1)CN(C(=O)c1cc(=O)c2c(o1)cccc2)C
  • InChi: 1S/C20H19NO3/c1-3-14-8-10-15(11-9-14)13-21(2)20(23)19-12-17(22)16-6-4-5-7-18(16)24-19/h4-12H,3,13H2,1-2H3
  • InChiKey: REIJYJMCPFXFFT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-ethylphenyl)methyl]-N-methyl-4-oxo-chromene-2-carboxamide
  • N-[(4-ethylphenyl)methyl]-N-methyl-4-oxo-2-chromenecarboxamide
  • N-(4-ethylbenzyl)-4-keto-N-methyl-chromene-2-carboxamide
  • ZINC08394385
  • T5560923

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus 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) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
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 tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0037 0.1153 0.0084
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2558 0.2689
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0129 0.0129
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0037 0.1153 0.4346
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0129 0.0129
Brugia malayi RNA binding protein 0.0076 0.2558 0.2689
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1805 0.1799
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0129 0.0129
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.1078 0.0943
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0129 0.0129
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0129 0.0129
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.1153 0.4346
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0012 0.0277 0.0318
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2558 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0037 0.1153 0.4036
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0129 0.0129
Loa Loa (eye worm) RNA binding protein 0.0076 0.2558 0.2685
Schistosoma mansoni mixed-lineage leukemia protein mll 0.001 0.0203 0.0519
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.108 0.3723
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0075 0.2501 0.9771
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.1153 0.4346
Echinococcus multilocularis cpg binding protein 0.0037 0.1148 0.4014
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2558 0.2685
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0129 0.0129
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0012 0.0277 0.0318
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0129 0.0129
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0129 0.0129
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.1153 0.4346
Echinococcus granulosus histone lysine methyltransferase setb 0.0037 0.1153 0.4036
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1805 0.6806
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0129 0.0129
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2558 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0067 0.2223 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2558 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1805 0.6972
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1805 0.6806
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.0037 0.1153 0.1031
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0129 0.0129
Brugia malayi Pre-SET motif family protein 0.0252 0.8771 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1805 0.1804
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1805 0.6972
Trichomonas vaginalis helicase, putative 0.0008 0.0129 0.0129
Schistosoma mansoni cpg binding protein 0.0037 0.1148 0.4325
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2558 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2558 1
Brugia malayi Pre-SET motif family protein 0.0037 0.1153 0.1036
Brugia malayi TAR-binding protein 0.0076 0.2558 0.2689
Plasmodium vivax SET domain protein, putative 0.0037 0.1153 0.5
Echinococcus granulosus cpg binding protein 0.0037 0.1148 0.4014
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1805 0.6972
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0129 0.0129
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1805 0.6806
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0129 0.0129
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0129 0.0129
Schistosoma mansoni cpg binding protein 0.0037 0.1148 0.4325
Schistosoma mansoni cpg binding protein 0.0035 0.1078 0.4043
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1805 0.6806
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2558 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2558 0.2685
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0037 0.1153 0.4036
Brugia malayi CXXC zinc finger family protein 0.0035 0.1078 0.0948
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0129 0.0129
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0252 0.8771 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0129 0.0129
Echinococcus granulosus tar DNA binding protein 0.0076 0.2558 1
Trichomonas vaginalis set domain proteins, putative 0.0287 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 80 uM PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.3981 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) 2.2387 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) 4.4668 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] 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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