Detailed information for compound 1336432

Basic information

Technical information
  • TDR Targets ID: 1336432
  • Name: [2-[2-(1-cyclohexenyl)ethylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
  • MW: 369.454 | Formula: C22H27NO4
  • H donors: 1 H acceptors: 2 LogP: 4.21 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCOc1ccc(cc1)/C=C/C(=O)OCC(=O)NCCC1=CCCCC1
  • InChi: 1S/C22H27NO4/c1-2-16-26-20-11-8-19(9-12-20)10-13-22(25)27-17-21(24)23-15-14-18-6-4-3-5-7-18/h2,6,8-13H,1,3-5,7,14-17H2,(H,23,24)/b13-10+
  • InChiKey: YMXYPVMOLHKUDX-JLHYYAGUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[2-(1-cyclohexenyl)ethylamino]-2-oxo-ethyl] (E)-3-(4-allyloxyphenyl)prop-2-enoate
  • (E)-3-(4-allyloxyphenyl)prop-2-enoic acid [2-[2-(1-cyclohexenyl)ethylamino]-2-oxoethyl] ester
  • (E)-3-(4-allyloxyphenyl)acrylic acid [2-[2-(1-cyclohexenyl)ethylamino]-2-keto-ethyl] ester
  • [2-[2-(1-cyclohexenyl)ethylamino]-2-oxo-ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi RNA 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
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein 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 tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni mixed-lineage leukemia protein mll 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:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) RNA 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
Brugia malayi RNA recognition motif domain containing protein 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
Schistosoma mansoni tar DNA-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 mansoni tar DNA-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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni ferritin light chain 0.001 0.0833 0.0736
Schistosoma mansoni cpg binding protein 0.0035 0.4215 0.4154
Trichomonas vaginalis helicase, putative 0.0008 0.0504 0.6047
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.6047
Schistosoma mansoni ferritin 0.001 0.0833 0.0736
Brugia malayi TAR-binding protein 0.0076 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0504 0.6047
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trichomonas vaginalis ferritin, putative 0.001 0.0833 1
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0.0833 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0504 0.6047
Onchocerca volvulus 0.0035 0.4215 0.5
Echinococcus granulosus ferritin 0.001 0.0833 0.0239
Echinococcus multilocularis expressed protein 0.001 0.0833 0.0239
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8507 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.6047
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0.0833 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0504 0.6047
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4215 0.3642
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0.0833 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0504 0.6047
Schistosoma mansoni ferritin 0.001 0.0833 0.0736
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0504 0.6047
Treponema pallidum bacterioferrin (TpF1) 0.001 0.0833 0.5
Echinococcus multilocularis ferritin 0.001 0.0833 0.0239
Echinococcus multilocularis cpg binding protein 0.0037 0.4488 0.4131
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0504 0.6047
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0504 0.6047
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.9594 0.959
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0.0833 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0901 0.0311
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.6047
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.6047
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.6047
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.6047
Schistosoma mansoni apoferritin-2 0.001 0.0833 0.0736
Schistosoma mansoni ferritin 0.001 0.0833 0.0736
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0.0833 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Schistosoma mansoni apoferritin-2 0.001 0.0833 0.0736
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Echinococcus granulosus cpg binding protein 0.0037 0.4488 0.4131
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0609 0.0509
Schistosoma mansoni cpg binding protein 0.0037 0.4488 0.443
Brugia malayi CXXC zinc finger family protein 0.0035 0.4215 0.3655
Schistosoma mansoni ferritin 0.001 0.0833 0.0736
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.6047
Schistosoma mansoni ferritin light chain 0.001 0.0833 0.0736
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.6047
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0504 0.6047
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Schistosoma mansoni cpg binding protein 0.0037 0.4488 0.443
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0901 0.0311
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0504 0.6047
Echinococcus granulosus expressed protein 0.001 0.0833 0.0239
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0.0833 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.5849 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
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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 (binding) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 29.0929 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) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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