Detailed information for compound 773277

Basic information

Technical information
  • TDR Targets ID: 773277
  • Name: 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]- 1,3-benzothiazol-2-one
  • MW: 329.413 | Formula: C18H19NO3S
  • H donors: 0 H acceptors: 1 LogP: 4.1 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC(C)C)Cn1c(=O)sc2c1cccc2
  • InChi: 1S/C18H19NO3S/c1-12(2)22-15-9-8-13(10-16(15)21-3)11-19-14-6-4-5-7-17(14)23-18(19)20/h4-10,12H,11H2,1-3H3
  • InChiKey: HZQYNQQWCFNTRH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(4-isopropoxy-3-methoxy-phenyl)methyl]-1,3-benzothiazol-2-one
  • 3-[(4-isopropoxy-3-methoxyphenyl)methyl]-1,3-benzothiazol-2-one
  • 3-(4-isopropoxy-3-methoxy-benzyl)-1,3-benzothiazol-2-one
  • 3-[(3-methoxy-4-propan-2-yloxy-phenyl)methyl]-1,3-benzothiazol-2-one
  • NCGC00101698-01
  • BAS 08977248
  • 3-(4-Isopropoxy-3-methoxy-benzyl)-3H-benzothiazol-2-one
  • T5446856
  • ZINC00814286

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 thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 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 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative 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
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.5055 1
Schistosoma mansoni thyroid hormone receptor 0.0164 0.2753 0.9772
Schistosoma mansoni hypothetical protein 0.0168 0.2818 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Brugia malayi hypothetical protein 0.0286 0.5055 1
Schistosoma mansoni hypothetical protein 0.0152 0.2522 0.895
Schistosoma mansoni hypothetical protein 0.0168 0.2818 1
Entamoeba histolytica hypothetical protein 0.0043 0.0462 1
Schistosoma mansoni hypothetical protein 0.0043 0.0462 0.164
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.2753 0.5447
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0462 0.164
Entamoeba histolytica hypothetical protein 0.0043 0.0462 1
Brugia malayi hypothetical protein 0.0043 0.0462 0.0914
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0 0.5
Schistosoma mansoni hypothetical protein 0.0058 0.0743 0.2636
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.2522 0.4989
Echinococcus granulosus geminin 0.0168 0.2818 0.5574
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0462 0.0914
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0462 0.0914
Entamoeba histolytica hypothetical protein 0.0043 0.0462 1
Schistosoma mansoni thyroid hormone receptor 0.0164 0.2753 0.9772
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.5055 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0743 0.2636
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0743 0.147
Echinococcus multilocularis geminin 0.0168 0.2818 0.5574
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.5055 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.0546 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.2522 0.4989
Onchocerca volvulus 0.0058 0.0743 0.5
Toxoplasma gondii exonuclease III APE 0.0019 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0462 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3162 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 89.1251 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. qHTS Assay to Find Inhibitors of Pin1. (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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