Detailed information for compound 1444801

Basic information

Technical information
  • TDR Targets ID: 1444801
  • Name: 2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4 -yl]-1,3-benzothiazole
  • MW: 418.53 | Formula: C20H22N2O4S2
  • H donors: 0 H acceptors: 3 LogP: 3.74 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCC(CC1)c1nc2c(s1)cccc2
  • InChi: 1S/C20H22N2O4S2/c1-25-17-8-7-15(13-18(17)26-2)28(23,24)22-11-9-14(10-12-22)20-21-16-5-3-4-6-19(16)27-20/h3-8,13-14H,9-12H2,1-2H3
  • InChiKey: CBMUNPGYUCSOLS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[1-(3,4-dimethoxyphenyl)sulfonyl-4-piperidyl]-1,3-benzothiazole
  • 2-[1-(3,4-dimethoxyphenyl)sulfonyl-4-piperidinyl]-1,3-benzothiazole
  • ZINC06746819
  • D216-0167
  • NCGC00117072-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.0154 0.0318
Brugia malayi Thioredoxin reductase 0.0047 0.0146 0.0191
Plasmodium vivax SET domain protein, putative 0.0188 0.1977 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0188 0.1977 0.2899
Loa Loa (eye worm) hypothetical protein 0.0344 0.4002 0.5141
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0188 0.1977 0.2899
Echinococcus multilocularis tumor protein p63 0.0408 0.4833 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0532 0.6445 1
Brugia malayi SET domain containing protein 0.0351 0.4092 0.5351
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0625 0.7647 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0181 0.1887 0.3905
Loa Loa (eye worm) hypothetical protein 0.0162 0.1644 0.1997
Mycobacterium ulcerans putative regulatory protein 0.0036 0 0.5
Schistosoma mansoni cellular tumor antigen P53 0.006 0.031 0.0249
Brugia malayi Pre-SET motif family protein 0.0625 0.7647 1
Plasmodium falciparum glutathione reductase 0.0047 0.0146 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.0146 0.5
Loa Loa (eye worm) hypoxia-induced factor 1 0.015 0.148 0.1779
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.0163 0.0015
Trichomonas vaginalis set domain proteins, putative 0.0806 1 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0146 0.5
Loa Loa (eye worm) hypothetical protein 0.0188 0.1977 0.2442
Leishmania major trypanothione reductase 0.0047 0.0146 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0188 0.1977 0.4091
Brugia malayi hypothetical protein 0.0162 0.1644 0.2149
Trypanosoma brucei trypanothione reductase 0.0047 0.0146 0.5
Onchocerca volvulus 0.0532 0.6445 0.6445
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0188 0.1977 0.4091
Loa Loa (eye worm) hypothetical protein 0.0334 0.3871 0.4966
Onchocerca volvulus 0.006 0.031 0.031
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.0154 0.0318
Brugia malayi glutathione reductase 0.0047 0.0146 0.0191
Brugia malayi Pre-SET motif family protein 0.0188 0.1977 0.2586
Plasmodium falciparum thioredoxin reductase 0.0047 0.0146 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0188 0.1977 0.4091
Brugia malayi PAS domain containing protein 0.0048 0.0163 0.0214
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0188 0.1977 0.2899
Loa Loa (eye worm) hypothetical protein 0.006 0.031 0.0219
Brugia malayi hypoxia-induced factor 1 0.015 0.148 0.1936
Echinococcus granulosus tumor protein p63 0.0408 0.4833 1
Schistosoma mansoni single-minded 0.0048 0.0163 0.0015
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0188 0.1977 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5012 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 100 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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