Detailed information for compound 1259853

Basic information

Technical information
  • TDR Targets ID: 1259853
  • Name: 2-morpholin-4-ylethyl (E)-3-(2-methoxyphenyl) prop-2-enoate hydrochloride
  • MW: 327.803 | Formula: C16H22ClNO4
  • H donors: 0 H acceptors: 1 LogP: 2.64 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1/C=C/C(=O)OCCN1CCOCC1.Cl
  • InChi: 1S/C16H21NO4.ClH/c1-19-15-5-3-2-4-14(15)6-7-16(18)21-13-10-17-8-11-20-12-9-17;/h2-7H,8-13H2,1H3;1H/b7-6+;
  • InChiKey: RJGXIXIWFQVWJH-UHDJGPCESA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-morpholinoethyl (E)-3-(2-methoxyphenyl)prop-2-enoate hydrochloride
  • (E)-3-(2-methoxyphenyl)prop-2-enoic acid 2-morpholinoethyl ester hydrochloride
  • (E)-3-(2-methoxyphenyl)acrylic acid 2-morpholinoethyl ester hydrochloride
  • SMR000177804
  • 3-(2-Methoxy-phenyl)-acrylic acid 2-morpholin-4-yl-ethyl ester
  • MLS000559706

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) 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
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0083 1 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.7568 0.7568
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0028 0.161 0.0328
Loa Loa (eye worm) RNA binding protein 0.0067 0.7568 0.7568
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.4687 0.4687
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.4687 0.4687
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0054 0.559 0.4744
Schistosoma mansoni chromobox protein 0.0074 0.8604 0.8604
Echinococcus granulosus peptidase Clp S14 family 0.0054 0.559 0.559
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.7568 0.7568
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0083 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.3592 0.2714
Loa Loa (eye worm) hypothetical protein 0.0057 0.605 0.605
Schistosoma mansoni tar DNA-binding protein 0.0067 0.7568 0.7568
Brugia malayi hypothetical protein 0.0027 0.1325 0.1325
Brugia malayi RNA binding protein 0.0067 0.7568 0.7568
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0083 1 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0083 1 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.325 0.325
Schistosoma mansoni hypothetical protein 0.0039 0.325 0.325
Loa Loa (eye worm) hypothetical protein 0.0083 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.7568 0.7568
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.1325 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0054 0.559 0.5
Brugia malayi chromobox protein homolog 3 0.0041 0.3592 0.3592
Trichomonas vaginalis chromobox protein, putative 0.0044 0.4078 0.3419
Loa Loa (eye worm) TAR-binding protein 0.0067 0.7568 0.7568
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0083 1 1
Echinococcus granulosus chromobox protein 1 0.0074 0.8604 0.8604
Echinococcus multilocularis tar DNA binding protein 0.0067 0.7568 0.7568
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0083 1 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.4078 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0083 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.1325 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.605 0.605
Loa Loa (eye worm) hypothetical protein 0.0032 0.2211 0.2211
Brugia malayi Heterochromatin protein 1 0.0074 0.8604 0.8604
Leishmania major hypothetical protein, conserved 0.0027 0.1325 0.5
Brugia malayi TAR-binding protein 0.0067 0.7568 0.7568
Trichomonas vaginalis chromobox protein, putative 0.0074 0.8604 1
Trichomonas vaginalis chromobox protein, putative 0.0044 0.4078 0.3419
Echinococcus granulosus chromobox protein 1 0.0074 0.8604 0.8604
Echinococcus multilocularis peptidase Clp (S14 family) 0.0054 0.559 0.559
Loa Loa (eye worm) hypothetical protein 0.0027 0.1325 0.1325
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0054 0.559 0.5
Schistosoma mansoni chromobox protein 0.0074 0.8604 0.8604
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.4687 0.4687
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.605 0.605
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0083 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.4687 0.4687
Loa Loa (eye worm) hypothetical protein 0.0041 0.3592 0.3592
Echinococcus multilocularis chromobox protein 1 0.0074 0.8604 0.8604
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0083 1 1
Loa Loa (eye worm) heterochromatin protein 1 0.0074 0.8604 0.8604
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0083 1 1
Trichomonas vaginalis chromobox protein, putative 0.0074 0.8604 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.7568 0.7568
Schistosoma mansoni tar DNA-binding protein 0.0067 0.7568 0.7568
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.3592 0.2714
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.4687 0.4687
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0028 0.161 0.0328
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.605 0.605
Echinococcus granulosus tar DNA binding protein 0.0067 0.7568 0.7568
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0083 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.325 0.325
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.4687 0.4687
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.4687 0.4687
Toxoplasma gondii hypothetical protein 0.0028 0.161 0.0328
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0083 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.4687 0.4687
Schistosoma mansoni tar DNA-binding protein 0.0067 0.7568 0.7568
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.1325 0.5
Echinococcus multilocularis chromobox protein 1 0.0074 0.8604 0.8604
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0083 1 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.3592 0.7399
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.4687 0.4687
Schistosoma mansoni peptidase Clp (S14 family) 0.0083 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.8526 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 18.526 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) 20.5962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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 of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] 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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