Detailed information for compound 1277303

Basic information

Technical information
  • TDR Targets ID: 1277303
  • Name: 4-ethyl-N-[(2-methoxyphenyl)methyl]thieno[2,3 -d]pyrrole-5-carboxamide
  • MW: 314.402 | Formula: C17H18N2O2S
  • H donors: 1 H acceptors: 1 LogP: 3.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CNC(=O)c1cc2c(n1CC)ccs2
  • InChi: 1S/C17H18N2O2S/c1-3-19-13-8-9-22-16(13)10-14(19)17(20)18-11-12-6-4-5-7-15(12)21-2/h4-10H,3,11H2,1-2H3,(H,18,20)
  • InChiKey: YOXZAFVMCABTSX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-ethyl-N-[(2-methoxyphenyl)methyl]-5-thieno[2,3-d]pyrrolecarboxamide
  • 4-ethyl-N-(2-methoxybenzyl)thieno[2,3-d]pyrrole-5-carboxamide
  • C703-1282
  • NCGC00112163-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.003 0.0302 0.0294
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0288 0.0466
Echinococcus granulosus lamin 0.0026 0.0229 0.037
Leishmania major hypothetical protein, conserved 0.003 0.0302 0.6357
Brugia malayi hypothetical protein 0.003 0.0302 0.0294
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0037 0.0421 1
Schistosoma mansoni hypothetical protein 0.0033 0.0356 0.0356
Schistosoma mansoni intermediate filament proteins 0.0026 0.0229 0.0229
Schistosoma mansoni lamin 0.0026 0.0229 0.0229
Schistosoma mansoni hypothetical protein 0.0033 0.0356 0.0356
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0559 0.0905
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0037 0.0421 0.0682
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0094 0.0094
Schistosoma mansoni glutaminase 0.057 1 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0037 0.0421 0.0682
Onchocerca volvulus 0.0235 0.3986 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0268 0.0435
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0559 0.0551
Echinococcus granulosus geminin 0.0357 0.617 1
Schistosoma mansoni DNA polymerase eta 0.0019 0.0094 0.0094
Loa Loa (eye worm) hypothetical protein 0.0026 0.0229 0.022
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0559 0.0559
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0037 0.0421 0.033
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0094 0.0086
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0356 0.0578
Loa Loa (eye worm) hypothetical protein 0.003 0.0288 0.028
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0356 0.0578
Echinococcus granulosus dna polymerase eta 0.0019 0.0094 0.0152
Echinococcus granulosus lamin dm0 0.0026 0.0229 0.037
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0037 0.0421 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0559 0.0559
Schistosoma mansoni lamin 0.0026 0.0229 0.0229
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0106 0.1657 0.165
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0302 0.106
Echinococcus multilocularis dna polymerase eta 0.0019 0.0094 0.0152
Echinococcus multilocularis GPCR, family 2 0.0033 0.0356 0.0578
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0302 0.6357
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0037 0.0421 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0094 0.0094
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0037 0.0421 1
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0094 0.0152
Brugia malayi Pre-SET motif family protein 0.003 0.0288 0.028
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0229 0.022
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0559 0.0905
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0094 0.0086
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0094 0.0152
Brugia malayi glutaminase DH11.1 0.057 1 1
Echinococcus granulosus intermediate filament protein 0.0026 0.0229 0.037
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0288 0.0288
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.2488 0.4033
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0421 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0037 0.0421 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0356 0.0348
Loa Loa (eye worm) hypothetical protein 0.0106 0.1657 0.165
Treponema pallidum exodeoxyribonuclease (exoA) 0.0037 0.0421 0.5
Schistosoma mansoni hypothetical protein 0.0072 0.1055 0.1055
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0288 0.0466
Echinococcus multilocularis geminin 0.0357 0.617 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0106 0.1657 0.165
Brugia malayi hypothetical protein 0.002 0.0108 0.01
Trichomonas vaginalis set domain proteins, putative 0.0235 0.3986 0.3929
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0559 0.0905
Trichomonas vaginalis glutaminase, putative 0.057 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0356 0.0578
Schistosoma mansoni thyroid hormone receptor 0.0164 0.2708 0.2708
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0302 0.106
Brugia malayi exodeoxyribonuclease III family protein 0.0037 0.0421 0.0413
Schistosoma mansoni hypothetical protein 0.0357 0.617 0.617
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0288 0.0466
Brugia malayi intermediate filament protein 0.0026 0.0229 0.022
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0421 0.033
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0421 0.033
Loa Loa (eye worm) hypothetical protein 0.0019 0.0094 0.0086
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0356 0.0348
Echinococcus multilocularis lamin dm0 0.0026 0.0229 0.037
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0229 0.022
Schistosoma mansoni ap endonuclease 0.0037 0.0421 0.0421
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.2708 0.4389
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0229 0.022
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.2488 0.4033
Echinococcus multilocularis lamin 0.0026 0.0229 0.037
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0559 0.0559
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0288 0.0288
Schistosoma mansoni ap endonuclease 0.0037 0.0421 0.0421
Brugia malayi Pre-SET motif family protein 0.0207 0.3472 0.3467
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0559 0.0905
Schistosoma mansoni hypothetical protein 0.0152 0.2488 0.2488
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0037 0.0421 1
Mycobacterium ulcerans glutaminase 0.057 1 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0094 0.0152
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0288 0.0288
Loa Loa (eye worm) hypothetical protein 0.0072 0.1055 0.1047
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.1055 0.1047
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0037 0.0421 0.0413
Loa Loa (eye worm) hypothetical protein 0.0033 0.0356 0.0348
Onchocerca volvulus 0.003 0.0288 0.0157
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0356 0.0578
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0302 0.6357
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0094 0.0086
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0037 0.0421 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0559 0.0551
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0302 0.6357
Brugia malayi Calcitonin receptor-like protein seb-1 0.0106 0.1657 0.165
Echinococcus granulosus dna polymerase kappa 0.0019 0.0094 0.0152
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0421 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0207 0.3472 0.3467
Schistosoma mansoni thyroid hormone receptor 0.0164 0.2708 0.2708
Echinococcus granulosus GPCR family 2 0.0033 0.0356 0.0578
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0037 0.0421 0.5
Toxoplasma gondii exonuclease III APE 0.0037 0.0421 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.022 0.0212
Echinococcus multilocularis musashi 0.0026 0.0229 0.037
Schistosoma mansoni hypothetical protein 0.0033 0.0356 0.0356
Schistosoma mansoni hypothetical protein 0.0033 0.0356 0.0356
Loa Loa (eye worm) glutaminase 0.057 1 1
Schistosoma mansoni hypothetical protein 0.0357 0.617 0.617
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0356 0.0348
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0288 0.0288

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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