Detailed information for compound 1448160

Basic information

Technical information
  • TDR Targets ID: 1448160
  • Name: ethyl 2-methyl-4-[2-oxo-2-(2-phenylethylamino )ethyl]thieno[2,3-d]pyrrole-5-carboxylate
  • MW: 370.465 | Formula: C20H22N2O3S
  • H donors: 1 H acceptors: 2 LogP: 4.12 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cc2c(n1CC(=O)NCCc1ccccc1)cc(s2)C
  • InChi: 1S/C20H22N2O3S/c1-3-25-20(24)17-12-18-16(11-14(2)26-18)22(17)13-19(23)21-10-9-15-7-5-4-6-8-15/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,21,23)
  • InChiKey: LHIUGLBENAPLCU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]-5-thieno[2,3-d]pyrrolecarboxylic acid ethyl ester
  • 4-[2-keto-2-(2-phenylethylamino)ethyl]-2-methyl-thieno[2,3-d]pyrrole-5-carboxylic acid ethyl ester
  • MLS000033804
  • SMR000008317
  • ASN 08223879
  • ZINC01338236
  • 2-Methyl-4-(phenethylcarbamoyl-methyl)-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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 granulosus guanine nucleotide binding protein Gs 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
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
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 %
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 hexokinase type 2 0.0799 1 1
Trypanosoma brucei hexokinase 0.0799 1 0.5
Loa Loa (eye worm) hexokinase 0.0247 0.2581 0.2581
Loa Loa (eye worm) hexokinase 0.0799 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0067 0.0067
Echinococcus multilocularis hexokinase type 2 0.0799 1 1
Loa Loa (eye worm) hypothetical protein 0.0254 0.2673 0.2673
Brugia malayi Hexokinase family protein 0.0247 0.2581 0.2581
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.302 0.302
Onchocerca volvulus 0.0799 1 1
Loa Loa (eye worm) hexokinase type II 0.0799 1 1
Echinococcus granulosus hexokinase 0.0799 1 1
Leishmania major hexokinase, putative 0.0799 1 0.5
Loa Loa (eye worm) hexokinase 0.0501 0.5997 0.5997
Brugia malayi hexokinase type II 0.0254 0.2673 0.2673
Onchocerca volvulus 0.0799 1 1
Loa Loa (eye worm) hexokinase 0.0799 1 1
Entamoeba histolytica hexokinase 1 0.0799 1 0.5
Treponema pallidum hexokinase (hxk) 0.0799 1 0.5
Echinococcus granulosus hexokinase 0.0799 1 1
Trypanosoma brucei hexokinase 0.0799 1 0.5
Echinococcus multilocularis hexokinase 0.0799 1 1
Brugia malayi Hexokinase family protein 0.0799 1 1
Brugia malayi Hexokinase family protein 0.0501 0.5997 0.5997
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0067 0.0067
Trypanosoma brucei hexokinase, putative 0.0799 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0254 0.2673 0.2673
Leishmania major hexokinase, putative 0.0799 1 0.5
Plasmodium falciparum hexokinase 0.0799 1 0.5
Echinococcus granulosus hexokinase 0.0799 1 1
Loa Loa (eye worm) hypothetical protein 0.0545 0.6584 0.6584
Toxoplasma gondii hexokinase 0.0799 1 0.5
Trypanosoma cruzi hexokinase, putative 0.0799 1 0.5
Brugia malayi follicle stimulating hormone receptor 0.028 0.302 0.302
Onchocerca volvulus 0.0799 1 1
Trypanosoma cruzi hexokinase, putative 0.0799 1 0.5
Echinococcus multilocularis hexokinase 0.0799 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0067 0.0067
Echinococcus multilocularis hexokinase 0.0799 1 1
Plasmodium vivax hexokinase, putative 0.0799 1 0.5
Entamoeba histolytica hexokinase 2 0.0799 1 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0067 0.0067
Schistosoma mansoni hexokinase 0.0799 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0398 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.0398 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.3294 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) 2.8184 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1078 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS for Antagonists 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: 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) = 25.1189 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (binding) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.