Detailed information for compound 1367267

Basic information

Technical information
  • TDR Targets ID: 1367267
  • Name: methyl 7-oxo-5,6-dihydro-4H-1-benzothiophene- 5-carboxylate
  • MW: 210.25 | Formula: C10H10O3S
  • H donors: 0 H acceptors: 2 LogP: 1.54 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1CC(=O)c2c(C1)ccs2
  • InChi: 1S/C10H10O3S/c1-13-10(12)7-4-6-2-3-14-9(6)8(11)5-7/h2-3,7H,4-5H2,1H3
  • InChiKey: JGLXKWSISZFTKF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 7-oxo-5,6-dihydro-4H-benzothiophene-5-carboxylate
  • 7-oxo-5,6-dihydro-4H-benzothiophene-5-carboxylic acid methyl ester
  • 7-keto-5,6-dihydro-4H-benzothiophene-5-carboxylic acid methyl ester
  • MLS000698248
  • SMR000230003
  • methyl 7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate
  • AP-836/41220308

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1137 1
Schistosoma mansoni hypothetical protein 0.003 0.2283 0.2959
Echinococcus granulosus jumonji domain containing protein 0.0042 0.3612 0.3546
Brugia malayi F/Y-rich N-terminus family protein 0.002 0.1194 0.1194
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1137 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.1137 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.2283 0.3766
Echinococcus granulosus dna polymerase eta 0.002 0.1137 0.1046
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.1137 0.1787
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.044 0.3869
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1137 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.1137 0.1137
Echinococcus granulosus dna polymerase kappa 0.002 0.1137 0.1046
Trypanosoma brucei unspecified product 0.0014 0.044 0.3869
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.1137 0.5
Brugia malayi PHD-finger family protein 0.0012 0.0223 0.0223
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.2283 0.3624
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1137 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.7186 0.9313
Echinococcus granulosus lysine specific demethylase 5A 0.0038 0.322 0.315
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.2283 0.3624
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.1137 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.1137 0.1787
Mycobacterium ulcerans DNA polymerase IV 0.002 0.1137 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1137 1
Plasmodium falciparum phd finger protein, putative 0.003 0.2283 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.2997 0.2925
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.1137 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.044 0.3869
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0099 1 1
Schistosoma mansoni cpg binding protein 0.0035 0.2802 0.3631
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.1137 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1137 1
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.2283 0.2204
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.044 0.3869
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.1137 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.3025 0.392
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.1137 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0223 0.021
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.1137 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.2283 0.2959
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.1137 0.5
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0012 0.0209 0.0109
Echinococcus granulosus cpg binding protein 0.0037 0.3025 0.2954
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.322 0.4172
Echinococcus granulosus peregrin 0.003 0.2283 0.2204
Loa Loa (eye worm) hypothetical protein 0.0052 0.4706 0.7949
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.1137 0.5
Onchocerca volvulus 0.0035 0.2802 1
Echinococcus multilocularis peregrin 0.003 0.2283 0.2204
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.1137 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.2802 0.4662
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1137 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.1137 0.1046
Trypanosoma brucei unspecified product 0.0014 0.044 0.3869
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0012 0.0209 0.0109
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.5895 1
Mycobacterium ulcerans DNA polymerase IV 0.002 0.1137 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.1137 0.1137
Echinococcus multilocularis dna polymerase eta 0.002 0.1137 0.1046
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0099 1 1
Brugia malayi jmjC domain containing protein 0.0038 0.322 0.322
Echinococcus multilocularis cpg binding protein 0.0037 0.3025 0.2954
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.322 0.5383
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.1137 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0018 0.0971 0.1259
Brugia malayi CXXC zinc finger family protein 0.0035 0.2802 0.2802
Schistosoma mansoni jumonji domain containing protein 0.0078 0.7717 1
Echinococcus multilocularis jumonji domain containing protein 0.0042 0.3612 0.3546
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1137 1
Schistosoma mansoni DNA polymerase eta 0.002 0.1137 0.1473
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.1137 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.1137 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.1137 0.1473
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1137 1
Brugia malayi Bromodomain containing protein 0.003 0.2283 0.2283
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.2283 0.2204
Leishmania major DNA polymerase eta, putative 0.002 0.1137 0.5
Loa Loa (eye worm) PHD-finger family protein 0.003 0.2283 0.3766
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.322 0.4172
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1137 1
Plasmodium vivax hypothetical protein, conserved 0.003 0.2283 1
Schistosoma mansoni cpg binding protein 0.0037 0.3025 0.392
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.63 1
Brugia malayi PHD-finger family protein 0.003 0.2283 0.2283
Giardia lamblia PHD finger protein 15 0.003 0.2283 1
Trypanosoma brucei unspecified product 0.002 0.1137 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.1137 0.1046
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.1137 0.1473
Leishmania major DNA polymerase kappa, putative 0.002 0.1137 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.1137 0.5
Echinococcus multilocularis dna polymerase kappa 0.002 0.1137 0.1046

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 12.5893 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) 22.3872 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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