Detailed information for compound 1701397

Basic information

Technical information
  • TDR Targets ID: 1701397
  • Name: 2-(1-benzothiophen-3-yl)acetic acid
  • MW: 192.234 | Formula: C10H8O2S
  • H donors: 1 H acceptors: 2 LogP: 2.4 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)Cc1csc2c1cccc2
  • InChi: 1S/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)
  • InChiKey: VFZQJKXVHYZXMM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(benzothiophen-3-yl)acetic acid
  • 2-(3-benzothiophenyl)acetic acid
  • 2-(1-benzothiophen-3-yl)ethanoic acid
  • 1131-09-5
  • Benzo(b)thiophene-3-acetic acid
  • 3-Benzo[b]thienylacetic acid
  • Acetic acid, 3-benzo[b]thienyl-
  • Benzo[b]thiophene-3-acetic acid
  • NSC18875
  • WLN: T56 BSJ D1VQ
  • 1-benzothien-3-ylacetic acid
  • MLS000093716
  • SMR000029334
  • SR-01000621926-2
  • Maybridge1_007369
  • 3-Benzo(b)thienylacetic acid
  • 3-Benzo(b)thiopheneacetic acid
  • 5-18-06-00447 (Beilstein Handbook Reference)
  • Acetic acid, 3-benzo(b)thienyl-
  • BRN 0143357
  • NSC93635
  • Benzothiophene-3-acetic acid
  • EINECS 214-461-2
  • NSC 18875
  • NSC 93635
  • ST5407926
  • NCIOpen2_001520
  • Oprea1_783053

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2737 0.4081
Loa Loa (eye worm) hypothetical protein 0.0034 0.086 0.0945
Brugia malayi hypothetical protein 0.0037 0.0975 0.1079
Brugia malayi PHD-finger family protein 0.0024 0.0418 0.0436
Schistosoma mansoni hypothetical protein 0.0016 0.004 0.006
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0941 0.1351
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.036 0.0369
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0898 0.1286
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0629 0.0883
Schistosoma mansoni hypothetical protein 0.0166 0.6706 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0076 0.0114
Loa Loa (eye worm) inositol-1 0.0036 0.0941 0.104
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0941 1
Trichomonas vaginalis set domain proteins, putative 0.024 1 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2737 0.4045
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0047 0.142 0.2118
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0103 0.0072
Leishmania major cytochrome p450-like protein 0.0023 0.036 0.3826
Plasmodium vivax SET domain protein, putative 0.003 0.0679 0.5
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0941 0.1351
Entamoeba histolytica hypothetical protein 0.0037 0.0975 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0941 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0076 0.0114
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0047 0.142 0.2118
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1566 0.176
Brugia malayi TAR-binding protein 0.0076 0.2737 0.3112
Brugia malayi Cytochrome P450 family protein 0.0053 0.1676 0.1887
Loa Loa (eye worm) hypothetical protein 0.0038 0.1004 0.1112
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0773 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.1107 0.123
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0315 0.0412
Brugia malayi MH2 domain containing protein 0.012 0.4678 0.5352
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0975 0.1454
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2737 0.4081
Entamoeba histolytica hypothetical protein 0.0037 0.0975 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.0076 0.0054
Brugia malayi Pre-SET motif family protein 0.003 0.0679 0.0736
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0975 0.1402
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2737 0.3112
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2737 0.4081
Loa Loa (eye worm) hypothetical protein 0.0069 0.2411 0.2736
Brugia malayi RNA binding protein 0.0076 0.2737 0.3112
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0211 0.8705 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0941 0.1404
Schistosoma mansoni hypothetical protein 0.0037 0.0975 0.1454
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0232 0.0221
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.086 0.0945
Loa Loa (eye worm) hypothetical protein 0.0042 0.119 0.1326
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0773 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.4678 0.5352
Echinococcus granulosus tar DNA binding protein 0.0076 0.2737 0.4045
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0941 1
Echinococcus granulosus zinc finger protein 0.0019 0.0186 0.0219
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2737 0.4081
Brugia malayi Cytochrome P450 family protein 0.0023 0.036 0.0369
Schistosoma mansoni hypothetical protein 0.002 0.0232 0.0346
Brugia malayi Inositol-1 0.0036 0.0941 0.104
Brugia malayi Bromodomain containing protein 0.0073 0.2597 0.2951
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1566 0.176
Schistosoma mansoni hypothetical protein 0.0016 0.004 0.006
Brugia malayi Cytochrome P450 family protein 0.0023 0.036 0.0369
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0679 0.1012
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2737 0.3112
Schistosoma mansoni hypothetical protein 0.0016 0.004 0.006
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2737 0.3112
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.036 0.3826
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.4678 0.5352
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1566 0.176
Schistosoma mansoni inositol monophosphatase 0.0036 0.0941 0.1404
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.036 0.0369
Schistosoma mansoni hypothetical protein 0.0016 0.004 0.006
Loa Loa (eye worm) CYP4Cod1 0.0023 0.036 0.0369
Loa Loa (eye worm) cytochrome P450 family protein 0.0053 0.1676 0.1887
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0941 1
Echinococcus multilocularis zinc finger protein 0.0019 0.0186 0.0219
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0898 0.1286
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0941 1
Brugia malayi Bromodomain containing protein 0.0037 0.1001 0.1108
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0679 0.1012
Echinococcus granulosus geminin 0.0166 0.6706 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.1932 0.2837
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0315 0.047
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0315 0.0412
Trypanosoma brucei cytochrome P450, putative 0.0023 0.036 0.3826
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0047 0.142 0.207
Entamoeba histolytica hypothetical protein 0.0037 0.0975 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.036 0.3826
Schistosoma mansoni zinc finger protein 0.0019 0.0186 0.0277
Loa Loa (eye worm) RNA binding protein 0.0076 0.2737 0.3112
Brugia malayi Pre-SET motif family protein 0.0211 0.8705 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.1932 0.2837
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0679 0.0957
Loa Loa (eye worm) hypothetical protein 0.005 0.1566 0.176
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0941 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.142 0.1593
Echinococcus multilocularis geminin 0.0166 0.6706 1
Schistosoma mansoni bromodomain containing protein 0.0062 0.2087 0.3113
Schistosoma mansoni hypothetical protein 0.0034 0.086 0.1282
Schistosoma mansoni hypothetical protein 0.0166 0.6706 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0047 0.142 0.207
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2737 0.4081
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0975 0.1402
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.0076 0.0054
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0941 1
Entamoeba histolytica hypothetical protein 0.0037 0.0975 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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

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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