Detailed information for compound 1499267

Basic information

Technical information
  • TDR Targets ID: 1499267
  • Name: 2-(2-sulfanylidene-1,3-benzothiazol-3-yl)ethy l benzoate
  • MW: 315.41 | Formula: C16H13NO2S2
  • H donors: 0 H acceptors: 1 LogP: 4.01 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)OCCn1c(=S)sc2c1cccc2
  • InChi: 1S/C16H13NO2S2/c18-15(12-6-2-1-3-7-12)19-11-10-17-13-8-4-5-9-14(13)21-16(17)20/h1-9H,10-11H2
  • InChiKey: GBNWQUSKWYWHPS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2-thioxo-1,3-benzothiazol-3-yl)ethyl benzoate
  • benzoic acid 2-(2-thioxo-1,3-benzothiazol-3-yl)ethyl ester
  • 22258-69-1
  • NSC120042

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Loa Loa (eye worm) TAR-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
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
Brugia malayi RNA recognition motif domain containing 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
Schistosoma mansoni tar DNA-binding 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 mansoni tar DNA-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
Schistosoma mansoni tar DNA-binding protein 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 japonicum TAR DNA-binding protein 43, putative 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
Brugia malayi TAR-binding protein 0.0076 0.1636 0.0882
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0079 0.1769 0.5
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0245 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.1636 0.1849
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0245 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1636 0.1849
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.014 0.4798 1
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0245 1 1
Plasmodium vivax acyl-CoA synthetase, putative 0.014 0.4798 0.5
Brugia malayi RNA binding protein 0.0076 0.1636 0.0882
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0245 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1636 0.0882
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1636 0.5
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0245 1 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0079 0.1769 0.5
Mycobacterium ulcerans acetolactate synthase 0.014 0.4798 0.4798
Schistosoma mansoni acetolactate synthase 0.0209 0.8231 1
Mycobacterium ulcerans hypothetical protein 0.0079 0.1769 0.1769
Schistosoma mansoni acetolactate synthase 0.0209 0.8231 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0079 0.1769 0.5
Loa Loa (eye worm) ILVBL protein 0.0148 0.5202 1
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0245 1 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0079 0.1769 0.5
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.014 0.4798 0.4798
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.014 0.4798 0.4798
Mycobacterium ulcerans hypothetical protein 0.0245 1 1
Plasmodium falciparum acyl-CoA synthetase 0.014 0.4798 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 0.1636 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1636 0.1849
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.014 0.481 0.9102

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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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