Detailed information for compound 1412844

Basic information

Technical information
  • TDR Targets ID: 1412844
  • Name: [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E) -3-(2,5-dimethoxyphenyl)prop-2-enoate
  • MW: 361.412 | Formula: C18H19NO5S
  • H donors: 1 H acceptors: 2 LogP: 2.7 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1/C=C/C(=O)OCC(=O)NCc1cccs1)OC
  • InChi: 1S/C18H19NO5S/c1-22-14-6-7-16(23-2)13(10-14)5-8-18(21)24-12-17(20)19-11-15-4-3-9-25-15/h3-10H,11-12H2,1-2H3,(H,19,20)/b8-5+
  • InChiKey: LPIYECWPTXMGFK-VMPITWQZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
  • [2-oxo-2-(2-thienylmethylamino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
  • [2-oxo-2-(2-thienylmethylamino)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
  • (E)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid [2-oxo-2-(2-thienylmethylamino)ethyl] ester
  • 3-(2,5-dimethoxyphenyl)prop-2-enoic acid [2-oxo-2-(2-thienylmethylamino)ethyl] ester
  • (E)-3-(2,5-dimethoxyphenyl)acrylic acid [2-keto-2-(2-thienylmethylamino)ethyl] ester
  • 3-(2,5-dimethoxyphenyl)acrylic acid [2-keto-2-(2-thienylmethylamino)ethyl] ester
  • T5356486
  • ZINC03364307

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
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 bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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 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) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0968 0.0968
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.104 0.167
Onchocerca volvulus 0.0058 0.104 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.6228 1
Toxoplasma gondii LsmAD domain-containing protein 0.005 0.0795 0.5
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.104 0.167
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0968 0.1554
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.2861 0.4608
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.1284 0.1284
Brugia malayi mbt repeat family protein 0.0058 0.104 0.1413
Brugia malayi Bromodomain containing protein 0.0091 0.205 0.3106
Leishmania major hypothetical protein, conserved 0.005 0.0795 0.5
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.1284 0.2062
Mycobacterium ulcerans two component transcriptional regulator 0.015 0.3877 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0968 0.1554
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0795 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.011 0.0176
Loa Loa (eye worm) hypothetical protein 0.005 0.0795 0.1234
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.104 0.104
Brugia malayi hypothetical protein 0.0032 0.0256 0.0099
Brugia malayi Bromodomain containing protein 0.0046 0.0692 0.083
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.104 0.104
Plasmodium vivax ataxin-2 like protein, putative 0.005 0.0795 0.5
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.1284 0.2062
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0.104 0.5
Mycobacterium ulcerans hypothetical protein 0.015 0.3877 0.5
Brugia malayi follicle stimulating hormone receptor 0.0225 0.6162 1
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.104 0.104
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.104 0.167
Schistosoma mansoni bromodomain containing protein 0.0076 0.1616 0.1616
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.015 0.3877 0.5
Mycobacterium tuberculosis Possible two component transcriptional regulatory protein (probably LuxR-family) 0.015 0.3877 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0605 0.0971
Trypanosoma brucei PAB1-binding protein , putative 0.005 0.0795 0.5
Brugia malayi mbt repeat family protein 0.0058 0.104 0.1413
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0795 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.011 0.0176
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0605 0.0971
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0225 0.6162 1
Mycobacterium ulcerans putative regulatory protein 0.015 0.3877 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.0695 0.1071
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.2861 0.4608
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.104 0.1635
Mycobacterium leprae PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN 0.015 0.3877 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.104 0.1635
Mycobacterium tuberculosis Possible nitrate/nitrite response transcriptional regulatory protein NarL 0.015 0.3877 0.5
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.104 0.167
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1484 0.2383
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.1284 0.2062
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0795 0.5
Brugia malayi hypothetical protein 0.005 0.0795 0.1002
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0968 0.1554
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0968 0.1517
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.1284 0.1822
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0968 0.0968
Loa Loa (eye worm) hypothetical protein 0.0049 0.0783 0.1214
Mycobacterium tuberculosis Probable transcriptional regulatory protein (probably LuxR/UhpA-family) 0.015 0.3877 0.5
Brugia malayi MH2 domain containing protein 0.0117 0.2861 0.4465
Loa Loa (eye worm) MBCTL1 0.0066 0.1284 0.2034
Loa Loa (eye worm) hypothetical protein 0.0052 0.0853 0.133
Loa Loa (eye worm) hypothetical protein 0.0066 0.1284 0.2034
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1484 0.2383
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.1284 0.2062
Mycobacterium tuberculosis Possible transcriptional regulatory protein 0.015 0.3877 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.1892 0.3025
Mycobacterium ulcerans nitrate/nitrite response regulator protein NarL 0.015 0.3877 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0039 0.0039
Mycobacterium tuberculosis Probable transcriptional regulatory protein (LuxR-family) 0.015 0.3877 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.6228 1
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0795 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0968 0.1554
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0968 0.0968
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.011 0.011
Mycobacterium ulcerans two component transcriptional regulatory protein DevR 0.015 0.3877 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0968 0.1292

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0112 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) 0.0316 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 11.6891 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 for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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) 112.2018 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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