Detailed information for compound 1402288

Basic information

Technical information
  • TDR Targets ID: 1402288
  • Name: ethyl 5-amino-4-cyano-3-[[2-[(3,4,5-trimethox ybenzoyl)amino]acetyl]oxymethyl]thiophene-2-c arboxylate
  • MW: 477.488 | Formula: C21H23N3O8S
  • H donors: 2 H acceptors: 4 LogP: 2.68 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1sc(c(c1COC(=O)CNC(=O)c1cc(OC)c(c(c1)OC)OC)C#N)N
  • InChi: 1S/C21H23N3O8S/c1-5-31-21(27)18-13(12(8-22)19(23)33-18)10-32-16(25)9-24-20(26)11-6-14(28-2)17(30-4)15(7-11)29-3/h6-7H,5,9-10,23H2,1-4H3,(H,24,26)
  • InChiKey: MBCCPAPIRVHTAV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-amino-4-cyano-3-[[1-oxo-2-[[oxo-(3,4,5-trimethoxyphenyl)methyl]amino]ethoxy]methyl]-2-thiophenecarboxylic acid ethyl ester
  • 5-amino-4-cyano-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]oxymethyl]thiophene-2-carboxylic acid ethyl ester
  • ethyl 5-amino-4-cyano-3-[2-[(3,4,5-trimethoxyphenyl)carbonylamino]ethanoyloxymethyl]thiophene-2-carboxylate
  • MLS000572184
  • SMR000151165
  • T5299875

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 troponin C type 1 (slow) Starlite/ChEMBL No references
Homo sapiens troponin I type 3 (cardiac) Starlite/ChEMBL No references
Homo sapiens troponin T type 2 (cardiac) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Troponin I Get druggable targets OG5_132708 All targets in OG5_132708
Loa Loa (eye worm) troponin Get druggable targets OG5_129858 All targets in OG5_129858
Schistosoma mansoni troponin I Get druggable targets OG5_132708 All targets in OG5_132708
Echinococcus granulosus oncosphere protein Tso22e Get druggable targets OG5_129858 All targets in OG5_129858
Schistosoma mansoni troponin I Get druggable targets OG5_132708 All targets in OG5_132708
Schistosoma mansoni troponin t invertebrate Get druggable targets OG5_129858 All targets in OG5_129858
Brugia malayi hypothetical protein Get druggable targets OG5_129858 All targets in OG5_129858
Schistosoma japonicum Troponin I 4, putative Get druggable targets OG5_132708 All targets in OG5_132708
Schistosoma mansoni troponin I Get druggable targets OG5_132708 All targets in OG5_132708
Schistosoma japonicum expressed protein Get druggable targets OG5_132708 All targets in OG5_132708
Onchocerca volvulus Troponin T, skeletal muscle homolog Get druggable targets OG5_129858 All targets in OG5_129858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132708 All targets in OG5_132708
Onchocerca volvulus Troponin T, skeletal muscle homolog Get druggable targets OG5_129858 All targets in OG5_129858
Brugia malayi Troponin T Get druggable targets OG5_129858 All targets in OG5_129858
Echinococcus granulosus troponin i Get druggable targets OG5_132708 All targets in OG5_132708
Brugia malayi Troponin family protein Get druggable targets OG5_132708 All targets in OG5_132708
Schistosoma japonicum IPR001978,Troponin,domain-containing Get druggable targets OG5_132708 All targets in OG5_132708
Onchocerca volvulus Troponin I homolog Get druggable targets OG5_132708 All targets in OG5_132708
Echinococcus multilocularis oncosphere protein tso22e oncosphere protein tso22d oncosphere protein tso22c oncosphere protein tso22b oncosphere protein tso22 Get druggable targets OG5_129858 All targets in OG5_129858
Brugia malayi Troponin T Get druggable targets OG5_129858 All targets in OG5_129858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132708 All targets in OG5_132708
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129858 All targets in OG5_129858
Loa Loa (eye worm) troponin I Get druggable targets OG5_132708 All targets in OG5_132708
Schistosoma mansoni troponin I Get druggable targets OG5_132708 All targets in OG5_132708
Schistosoma mansoni hypothetical protein Get druggable targets OG5_132708 All targets in OG5_132708
Brugia malayi Troponin T Get druggable targets OG5_129858 All targets in OG5_129858
Echinococcus multilocularis troponin i Get druggable targets OG5_132708 All targets in OG5_132708
Loa Loa (eye worm) troponin T Get druggable targets OG5_129858 All targets in OG5_129858
Schistosoma japonicum Troponin T, skeletal muscle, putative Get druggable targets OG5_129858 All targets in OG5_129858
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 %
Plasmodium falciparum centrin-3 troponin C type 1 (slow) 161 aa 148 aa 33.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0076 0.2974 0.4025
Brugia malayi Troponin I 0.0129 0.739 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1603 0.2169
Schistosoma mansoni hypothetical protein 0.0129 0.739 0.739
Schistosoma mansoni troponin I 0.0129 0.739 0.739
Loa Loa (eye worm) hypothetical protein 0.0129 0.739 1
Onchocerca volvulus Troponin I homolog 0.0129 0.739 0.6284
Loa Loa (eye worm) troponin 0.0076 0.2974 0.4025
Loa Loa (eye worm) hypothetical protein 0.0076 0.2974 0.4025
Brugia malayi Troponin T 0.0076 0.2974 0.4025
Brugia malayi Troponin T 0.0076 0.2974 0.4025
Loa Loa (eye worm) troponin T 0.0076 0.2974 0.4025
Schistosoma mansoni troponin I 0.0129 0.739 0.739
Schistosoma mansoni troponin I 0.0129 0.739 0.739
Loa Loa (eye worm) hypothetical protein 0.0129 0.739 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1603 0.2169
Brugia malayi Troponin family protein 0.0129 0.739 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1603 0.2169
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1603 0.2169
Brugia malayi Troponin T 0.0076 0.2974 0.4025
Schistosoma mansoni troponin I 0.0129 0.739 0.739
Loa Loa (eye worm) troponin I 0.0129 0.739 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 11.09 uM PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383] ChEMBL. No reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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) = 31.6228 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 (functional) 31.6228 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 67.4555 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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) 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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