Detailed information for compound 1442622

Basic information

Technical information
  • TDR Targets ID: 1442622
  • Name: 2-morpholin-4-ylethyl 3-phenylpropanoate hydr ochloride
  • MW: 299.793 | Formula: C15H22ClNO3
  • H donors: 0 H acceptors: 1 LogP: 2.47 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCc1ccccc1)OCCN1CCOCC1.Cl
  • InChi: 1S/C15H21NO3.ClH/c17-15(7-6-14-4-2-1-3-5-14)19-13-10-16-8-11-18-12-9-16;/h1-5H,6-13H2;1H
  • InChiKey: OEVAMVGXQHSXSC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-morpholinoethyl 3-phenylpropanoate hydrochloride
  • 3-phenylpropanoic acid 2-morpholinoethyl ester hydrochloride
  • 3-phenylpropionic acid 2-morpholinoethyl ester hydrochloride
  • 2-morpholin-4-ylethyl 3-phenylpropanoate
  • MLS000047772
  • SMR000033778

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
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
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 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) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
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
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0025 0.2838 0.2838
Loa Loa (eye worm) hypothetical protein 0.0025 0.2838 0.2838
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0025 0.2838 0.2838
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0025 0.2838 0.2838
Schistosoma mansoni steroid hormone receptor ad4bp 0.0025 0.2838 0.2838
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0025 0.2838 0.2838
Loa Loa (eye worm) hypothetical protein 0.0025 0.2838 0.2838
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0025 0.2838 0.2838
Brugia malayi nuclear receptor NHR-88 0.0025 0.2838 0.2838
Schistosoma mansoni nuclear hormone receptor 0.0025 0.2838 0.2838
Loa Loa (eye worm) hypothetical protein 0.0025 0.2838 0.2838
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0025 0.2838 0.2838
Echinococcus multilocularis ecdysone induced protein 78C 0.0025 0.2838 0.2838
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0025 0.2838 0.2838
Brugia malayi Nuclear hormone receptor-like 1 0.0025 0.2838 0.2838
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0025 0.2838 0.2838
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0025 0.2838 0.2838
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0025 0.2838 0.2838
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0025 0.2838 0.2838
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0025 0.2838 0.2838
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0025 0.2838 0.2838
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0025 0.2838 0.2838
Echinococcus granulosus FTZ F1 alpha 0.0025 0.2838 0.2838
Schistosoma mansoni thyroid hormone receptor 0.0025 0.2838 0.2838
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0025 0.2838 0.2838
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0025 0.2838 0.2838
Echinococcus multilocularis thyroid hormone receptor alpha 0.0025 0.2838 0.2838
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0025 0.2838 0.2838
Brugia malayi Steroid receptor seven-up type 2 0.0025 0.2838 0.2838
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0025 0.2838 0.2838
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0025 0.2838 0.2838
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0025 0.2838 0.2838
Brugia malayi steroid hormone receptor 0.0025 0.2838 0.2838
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0025 0.2838 0.2838
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0025 0.2838 0.2838
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0025 0.2838 0.2838
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0025 0.2838 0.2838
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0025 0.2838 0.2838
Onchocerca volvulus Protein ultraspiracle homolog 0.0025 0.2838 0.5
Onchocerca volvulus 0.0025 0.2838 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0025 0.2838 0.2838
Schistosoma mansoni retinoic acid receptor RXR 0.0025 0.2838 0.2838
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0025 0.2838 0.2838
Loa Loa (eye worm) hypothetical protein 0.0025 0.2838 0.2838
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0025 0.2838 0.2838
Schistosoma mansoni RAR-like nuclear receptor 0.0025 0.2838 0.2838
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0025 0.2838 0.2838
Schistosoma mansoni thyroid hormone receptor 0.0025 0.2838 0.2838
Onchocerca volvulus Bile acid receptor homolog 0.0025 0.2838 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.2838 0.2838
Loa Loa (eye worm) hypothetical protein 0.0025 0.2838 0.2838
Loa Loa (eye worm) hypothetical protein 0.0025 0.2838 0.2838
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0025 0.2838 0.2838
Loa Loa (eye worm) hypothetical protein 0.0025 0.2838 0.2838
Brugia malayi nuclear hormone receptor 0.0025 0.2838 0.2838
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0025 0.2838 0.2838
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0025 0.2838 0.2838
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0025 0.2838 0.2838
Brugia malayi photoreceptor-specific nuclear receptor 0.0025 0.2838 0.2838
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0025 0.2838 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0025 0.2838 0.2838
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0025 0.2838 0.2838
Echinococcus multilocularis FTZ F1 alpha 0.0025 0.2838 0.2838
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0025 0.2838 0.2838
Echinococcus granulosus ecdysone induced protein 78C 0.0025 0.2838 0.2838
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0025 0.2838 0.2838
Brugia malayi ecdysteroid receptor 0.0025 0.2838 0.2838
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0025 0.2838 0.2838
Schistosoma mansoni coup transcription factor 0.0025 0.2838 0.2838
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0025 0.2838 0.2838
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0025 0.2838 0.2838

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.3115 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) 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) 10.4179 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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
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
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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