Detailed information for compound 146103

Basic information

Technical information
  • TDR Targets ID: 146103
  • Name: 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]me thyl]-3-methyl-1,3-benzothiazol-2-one
  • MW: 403.467 | Formula: C21H22FNO4S
  • H donors: 0 H acceptors: 1 LogP: 3.28 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC1(CCOCC1)c1cc(OCc2ccc3c(c2)sc(=O)n3C)cc(c1)F
  • InChi: 1S/C21H22FNO4S/c1-23-18-4-3-14(9-19(18)28-20(23)24)13-27-17-11-15(10-16(22)12-17)21(25-2)5-7-26-8-6-21/h3-4,9-12H,5-8,13H2,1-2H3
  • InChiKey: DJTUUESGOZCESW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-[[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one
  • 6-[[3-fluoro-5-(4-methoxy-4-tetrahydropyranyl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
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
Entamoeba histolytica protein kinase, putative 0.0011 0.002 0.0049
Mycobacterium ulcerans hypothetical protein 0.0024 0.0176 0.0075
Entamoeba histolytica cell division protein kinase 2, putative 0.0311 0.3674 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0076 0.0815 0.2213
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0176 0.0075
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0017 0.0093 0.0247
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0017 0.0093 0.0247
Plasmodium vivax protein kinase Crk2 0.0311 0.3674 1
Trypanosoma cruzi cdc2-related kinase 3 0.0311 0.3674 1
Giardia lamblia Kinase, CMGC CDK 0.0311 0.3674 0.5
Brugia malayi SRC-1 0.0076 0.0815 0.2213
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0311 0.3674 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0176 0.0075
Schistosoma mansoni loxhd1 0.0024 0.0174 0.0472
Loa Loa (eye worm) hypothetical protein 0.0018 0.0102 0.0272
Echinococcus multilocularis cyclin dependent kinase 5 0.0311 0.3674 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0311 0.3674 1
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0074 0.0781 0.0151
Schistosoma mansoni serine/threonine protein kinase 0.0311 0.3674 1
Brugia malayi Doublecortin family protein 0.0024 0.0174 0.0466
Loa Loa (eye worm) hypothetical protein 0.0015 0.0067 0.0176
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0176 0.0474
Schistosoma mansoni tyrosine kinase 0.0017 0.0093 0.0254
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0176 0.5
Echinococcus multilocularis cyclin dependent kinase 1 0.0311 0.3674 1
Trichomonas vaginalis CMGC family protein kinase 0.0311 0.3674 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.1621 0.4409
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0076 0.0815 0.2213
Echinococcus granulosus cyclin dependent kinase 0.0311 0.3674 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0174 0.0466
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0176 0.5
Leishmania major protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative 0.0074 0.0781 0.1729
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0076 0.0815 0.2213
Schistosoma mansoni tyrosine kinase 0.001 0.0002 0.0006
Trypanosoma cruzi cdc2-related kinase 1 0.0311 0.3674 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0174 0.0466
Echinococcus granulosus cyclin dependent kinase 1 0.0311 0.3674 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0024 0.0174 0.0466
Trypanosoma cruzi cdc2-related kinase 1 0.0311 0.3674 1
Loa Loa (eye worm) hypothetical protein 0.0307 0.3629 0.9879
Echinococcus granulosus tyrosine protein kinase Fyn 0.0076 0.0815 0.2213
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0176 0.0474
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0176 0.0087
Brugia malayi cell division control protein 2 homolog 0.0311 0.3674 1
Onchocerca volvulus 0.0024 0.0176 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0076 0.0815 0.2213
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0174 0.0466
Entamoeba histolytica protein kinase, putative 0.0061 0.0631 0.1712
Echinococcus multilocularis tyrosine protein kinase Srms 0.0069 0.0724 0.1966
Echinococcus granulosus tyrosine protein kinase HCK 0.0061 0.0631 0.1712
Brugia malayi hypothetical protein 0.0024 0.0174 0.0466
Schistosoma mansoni tyrosine kinase 0.001 0.0002 0.0006
Loa Loa (eye worm) hypothetical protein 0.0018 0.0102 0.0272
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0174 0.0466
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0176 0.0474
Brugia malayi Protein kinase domain containing protein 0.0311 0.3674 1
Echinococcus multilocularis c src tyrosine kinase 0.0017 0.0093 0.0247
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0102 0.5
Echinococcus multilocularis cyclin dependent kinase 0.0311 0.3674 1
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0011 0.002 0.0049
Brugia malayi Tyrosine-protein kinase abl-1 0.0017 0.0093 0.0247
Brugia malayi hypothetical protein 0.0024 0.0174 0.0466
Loa Loa (eye worm) TK protein kinase 0.0069 0.0724 0.1966
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0074 0.0781 0.0151
Plasmodium vivax serine/threonine protein kinase, putative 0.0074 0.0781 0.1901
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0076 0.0815 0.2213
Echinococcus granulosus tyrosine protein kinase Blk 0.0069 0.0724 0.1966
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0069 0.0724 0.1966
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0076 0.0815 0.2213
Echinococcus multilocularis cyclin dependent kinase 1 0.0311 0.3674 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0076 0.0815 0.2213
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0015 0.0067 0.0176
Entamoeba histolytica cell division protein kinase 2, putative 0.0311 0.3674 1
Schistosoma mansoni tyrosine kinase 0.0076 0.0815 0.2218
Onchocerca volvulus 0.0011 0.0018 0.0909
Mycobacterium ulcerans haloalkane dehalogenase 0.0829 1 1
Schistosoma mansoni lipoxygenase 0.01 0.1098 0.2989
Echinococcus granulosus tyrosine kinase 0.0069 0.0724 0.1966
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0311 0.3674 1
Brugia malayi Variant SH3 domain containing protein 0.0015 0.0067 0.0176
Echinococcus granulosus tyrosine protein kinase Src64B 0.0076 0.0815 0.2213
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0311 0.3674 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0067 0.0698 0.1894
Echinococcus granulosus tyrosine protein kinase Lyn 0.008 0.0859 0.2334
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0015 0.0067 0.0176
Plasmodium vivax multidomain scavenger receptor, putative 0.0024 0.0174 0.02
Echinococcus multilocularis RUN 0.0024 0.0174 0.0466
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0176 0.0075
Brugia malayi Variant SH3 domain containing protein 0.0015 0.0067 0.0176
Giardia lamblia Kinase, CMGC CDK 0.0311 0.3674 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0174 0.0466
Echinococcus granulosus RUN 0.0024 0.0174 0.0466
Schistosoma mansoni serine/threonine protein kinase 0.0311 0.3674 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0076 0.0815 0.2213
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0015 0.0067 0.0182
Schistosoma mansoni growth factor receptor-bound protein 0.0015 0.0067 0.0182
Plasmodium falciparum protein kinase 5 0.0311 0.3674 1
Onchocerca volvulus 0.0024 0.0174 0.9838
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0017 0.0093 0.0254
Echinococcus granulosus Polycystic kidney disease protein 0.0024 0.0174 0.0466
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0069 0.0724 0.1966
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0076 0.0815 0.2213
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0076 0.0815 0.2213
Schistosoma mansoni growth factor receptor-bound protein 0.0015 0.0067 0.0182
Echinococcus granulosus tyrosine protein kinase Fyn 0.0076 0.0815 0.2213
Echinococcus multilocularis tyrosine protein kinase Blk 0.0069 0.0724 0.1966
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0076 0.0815 0.2213
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0176 0.0474
Trichomonas vaginalis CMGC family protein kinase 0.0311 0.3674 1
Schistosoma mansoni tyrosine kinase 0.0017 0.0093 0.0254
Schistosoma mansoni hypothetical protein 0.0024 0.0174 0.0472
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0311 0.3674 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0176 0.0075
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.1621 0.4409
Brugia malayi protein-tyrosine kinase 0.0069 0.0724 0.1966
Echinococcus multilocularis tyrosine protein kinase Abl 0.0017 0.0093 0.0247
Loa Loa (eye worm) hypothetical protein 0.0018 0.0102 0.0272
Echinococcus multilocularis tyrosine protein kinase HCK 0.0061 0.0631 0.1712
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0174 0.0466
Brugia malayi Sex muscle abnormal protein 5 0.0015 0.0067 0.0176
Schistosoma mansoni polycystin 1-related 0.0024 0.0174 0.0472
Echinococcus multilocularis growth factor receptor bound protein 2 0.0015 0.0067 0.0176
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0067 0.0698 0.1894
Schistosoma mansoni nck2/grb4 0.0015 0.0067 0.0182
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0076 0.0815 0.2213
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0176 0.0474
Trypanosoma brucei cdc2-related kinase 3 0.0311 0.3674 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0176 0.0474
Trichomonas vaginalis CMGC family protein kinase 0.0311 0.3674 1
Trypanosoma brucei cdc2-related kinase 1 0.0311 0.3674 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0102 0.0272
Loa Loa (eye worm) hypothetical protein 0.0024 0.0176 0.0474
Loa Loa (eye worm) doublecortin family protein 0.0024 0.0174 0.0466
Loa Loa (eye worm) hypothetical protein 0.0024 0.0176 0.0474
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0176 0.0075
Echinococcus granulosus cyclin dependent kinase 5 0.0311 0.3674 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0076 0.0815 0.2213
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0176 0.0474
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0176 0.0075
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0311 0.3674 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0102 0.0272
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0176 0.0075
Schistosoma mansoni tyrosine kinase 0.0076 0.0815 0.2218
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0176 0.0087
Echinococcus granulosus c src tyrosine kinase 0.0017 0.0093 0.0247
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0311 0.3674 0.5
Schistosoma mansoni rab6-interacting 0.0024 0.0174 0.0472
Echinococcus multilocularis NCK adaptor protein 0.0015 0.0067 0.0176
Plasmodium falciparum LCCL domain-containing protein 0.0024 0.0174 0.02
Echinococcus granulosus NCK adaptor protein 0.0015 0.0067 0.0176
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0102 0.0012
Schistosoma mansoni rab6-interacting 0.0024 0.0174 0.0472
Schistosoma mansoni lipoxygenase 0.0142 0.1621 0.4413
Schistosoma mansoni adapter molecule crk 0.0015 0.0067 0.0182
Loa Loa (eye worm) SRC-1 0.0076 0.0815 0.2213
Onchocerca volvulus 0.0024 0.0174 0.9838
Trypanosoma cruzi cdc2-related kinase 3 0.0311 0.3674 1
Echinococcus granulosus growth factor receptor bound protein 2 0.0015 0.0067 0.0176
Loa Loa (eye worm) TK protein kinase 0.0061 0.0631 0.1712

Activities

Activity type Activity value Assay description Source Reference
delta Log P = -1.2 Logarithm of partition coefficient of the compound was determined ChEMBL. 1321908
Delta logS = 0.8 Aqueous solubility of the compound was determined ChEMBL. 1321908
ED50 (functional) = 1.5 mg kg-1 Ex vivo potency of the compound was tested in for eicosanoid generation in inflammatory exudate of rat 3 hr after peroral administration ChEMBL. 1321908
IC50 (binding) = 0.04 uM In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase ChEMBL. 1321908
IC50 (binding) = 0.04 uM In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-lipoxygenase ChEMBL. 1321908

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

1 literature reference was collected for this gene.

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