Detailed information for compound 1396563

Basic information

Technical information
  • TDR Targets ID: 1396563
  • Name: [2-(cyclooctylamino)-2-oxoethyl] (E)-3-(2,5-d imethoxyphenyl)prop-2-enoate
  • MW: 375.459 | Formula: C21H29NO5
  • H donors: 1 H acceptors: 2 LogP: 4.38 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1/C=C/C(=O)OCC(=O)NC1CCCCCCC1)OC
  • InChi: 1S/C21H29NO5/c1-25-18-11-12-19(26-2)16(14-18)10-13-21(24)27-15-20(23)22-17-8-6-4-3-5-7-9-17/h10-14,17H,3-9,15H2,1-2H3,(H,22,23)/b13-10+
  • InChiKey: VOGJPYZSAMZWPB-JLHYYAGUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(cyclooctylamino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
  • [2-(cyclooctylamino)-2-oxo-ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
  • [2-(cyclooctylamino)-2-oxo-ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
  • (E)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid [2-(cyclooctylamino)-2-oxoethyl] ester
  • 3-(2,5-dimethoxyphenyl)prop-2-enoic acid [2-(cyclooctylamino)-2-oxoethyl] ester
  • (E)-3-(2,5-dimethoxyphenyl)acrylic acid [2-(cyclooctylamino)-2-keto-ethyl] ester
  • 3-(2,5-dimethoxyphenyl)acrylic acid [2-(cyclooctylamino)-2-keto-ethyl] ester
  • ZINC05965905
  • T5352741

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0389 0.0951 0.3418
Echinococcus multilocularis regulator of G protein signaling 7 0.0389 0.0951 0.0951
Entamoeba histolytica hypothetical protein 0.0389 0.0951 1
Echinococcus multilocularis regulator of G protein signaling 3 0.1044 0.2783 0.2783
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0389 0.0953 0.3423
Schistosoma mansoni regulator of G protein signaling 0.0389 0.0951 0.3418
Echinococcus granulosus axis inhibition protein axin 0.0389 0.0951 0.0951
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0389 0.0951 0.3418
Brugia malayi PXA domain containing protein 0.0389 0.0951 0.3418
Schistosoma mansoni regulator of G protein signaling 0.1044 0.2783 1
Entamoeba histolytica hypothetical protein 0.0389 0.0951 1
Loa Loa (eye worm) hypothetical protein 0.0389 0.0951 0.3418
Trichomonas vaginalis conserved hypothetical protein 0.0389 0.0951 1
Trichomonas vaginalis conserved hypothetical protein 0.0389 0.0951 1
Echinococcus granulosus regulator of G protein signaling 3 0.1044 0.2783 0.2783
Brugia malayi PXA domain containing protein 0.0389 0.0951 0.3418
Schistosoma mansoni serine/threonine protein kinase 0.0389 0.0953 0.3423
Echinococcus granulosus regulator of G protein signaling 3 0.1044 0.2783 0.2783
Brugia malayi regulator of G-protein signaling rgs-7 0.1044 0.2783 1
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0389 0.0951 0.0951
Loa Loa (eye worm) hypothetical protein 0.1044 0.2783 1
Brugia malayi hypothetical protein 0.0389 0.0951 0.3418
Echinococcus granulosus regulator of G protein signaling 7 0.0389 0.0951 0.0951
Echinococcus multilocularis beta adrenergic receptor kinase 0.0389 0.0953 0.0953
Schistosoma mansoni serine/threonine protein kinase 0.0389 0.0953 0.3423
Echinococcus multilocularis regulator of G protein signaling 0.1044 0.2783 0.2783
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0389 0.0951 0.0951
Trichomonas vaginalis conserved hypothetical protein 0.0389 0.0951 1
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0389 0.0951 0.3418
Trichomonas vaginalis conserved hypothetical protein 0.0389 0.0951 1
Loa Loa (eye worm) hypothetical protein 0.0389 0.0951 0.3418
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0389 0.0953 0.3423
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0389 0.0953 0.3423
Schistosoma mansoni regulator of G protein signaling 0.0389 0.0951 0.3418
Loa Loa (eye worm) hypothetical protein 0.0389 0.0951 0.3418
Echinococcus multilocularis axis inhibition protein axin 0.0389 0.0951 0.0951
Brugia malayi Regulator of G protein signaling domain containing protein 0.0389 0.0951 0.3418
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0389 0.0951 0.3418
Echinococcus multilocularis axis inhibition protein axin 0.0389 0.0951 0.0951
Loa Loa (eye worm) hypothetical protein 0.006 0.0033 0.012
Echinococcus granulosus beta-adrenergic receptor kinase 0.0389 0.0953 0.0953
Schistosoma mansoni serine/threonine protein kinase 0.0389 0.0953 0.3423
Schistosoma mansoni axis inhibition protein axin 0.0389 0.0951 0.3418
Schistosoma mansoni regulator of G protein signaling 0.1044 0.2783 1
Echinococcus granulosus axis inhibition protein axin 0.0389 0.0951 0.0951
Entamoeba histolytica hypothetical protein 0.0389 0.0951 1
Brugia malayi Regulator of G protein signaling domain containing protein 0.0389 0.0951 0.3418
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0033 0.012
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0389 0.0951 1
Echinococcus multilocularis Regulator of G protein signaling 20 0.0389 0.0951 0.0951
Brugia malayi hypothetical protein 0.0389 0.0951 0.3418
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0033 0.012
Schistosoma mansoni axis inhibition protein axin 0.0389 0.0951 0.3418
Echinococcus granulosus Regulator of G protein signaling 20 0.0389 0.0951 0.0951
Schistosoma mansoni z-protein (S1r protein) 0.0389 0.0951 0.3418
Brugia malayi A-kinase anchor protein 10, precursor 0.0389 0.0951 0.3418
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0033 0.012
Loa Loa (eye worm) hypothetical protein 0.0389 0.0951 0.3418
Echinococcus multilocularis regulator of G protein signaling 3 0.1044 0.2783 0.2783
Loa Loa (eye worm) hypothetical protein 0.0389 0.0951 0.3418
Schistosoma mansoni regulator of G protein signaling 0.0389 0.0951 0.3418
Trichomonas vaginalis conserved hypothetical protein 0.0389 0.0951 1
Echinococcus multilocularis regulator of G protein signaling 7 0.0389 0.0951 0.0951
Trichomonas vaginalis conserved hypothetical protein 0.0389 0.0951 1
Loa Loa (eye worm) PXA domain-containing protein 0.0389 0.0951 0.3418
Echinococcus granulosus regulator of G protein signaling 7 0.0389 0.0951 0.0951
Brugia malayi regulator of G-protein signaling egl-10 0.0389 0.0951 0.3418
Loa Loa (eye worm) RGS-3 protein 0.0389 0.0951 0.3418

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) 8.9125 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 28.1838 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. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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