Detailed information for compound 953689

Basic information

Technical information
  • TDR Targets ID: 953689
  • Name: 2-[4-(piperidin-1-ylmethyl)phenoxy]-1,3-benzo thiazole
  • MW: 324.44 | Formula: C19H20N2OS
  • H donors: 0 H acceptors: 1 LogP: 4.92 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CCN(CC1)Cc1ccc(cc1)Oc1nc2c(s1)cccc2
  • InChi: 1S/C19H20N2OS/c1-4-12-21(13-5-1)14-15-8-10-16(11-9-15)22-19-20-17-6-2-3-7-18(17)23-19/h2-3,6-11H,1,4-5,12-14H2
  • InChiKey: JNKRNJIZLGLIJG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-(1-piperidylmethyl)phenoxy]-1,3-benzothiazole
  • 2-[4-(piperidinomethyl)phenoxy]-1,3-benzothiazole

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus leukotriene A4 hydrolase Starlite/ChEMBL References
Homo sapiens leukotriene A4 hydrolase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase Get druggable targets OG5_129538 All targets in OG5_129538
Schistosoma japonicum ko:K01254 leukotriene-A4 hydrolase [EC3.3.2.6], putative Get druggable targets OG5_129538 All targets in OG5_129538
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) Get druggable targets OG5_129538 All targets in OG5_129538
Echinococcus multilocularis leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase Get druggable targets OG5_129538 All targets in OG5_129538
Loa Loa (eye worm) leukotriene A4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Echinococcus granulosus leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 leukotriene A4 hydrolase 611 aa 513 aa 24.0 %
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 leukotriene A4 hydrolase 611 aa 508 aa 22.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.0636 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0608 0.9538 0.5
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0558 0.8706 0.8706
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.003 0 0.5
Echinococcus multilocularis long chain fatty acid transport protein 4 0.0616 0.9671 1
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0616 0.9671 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.003 0 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.003 0 0.5
Entamoeba histolytica aminopeptidase, putative 0.003 0 0.5
Toxoplasma gondii aminopeptidase n, putative 0.003 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.003 0 0.5
Trypanosoma brucei aminopeptidase, putative 0.003 0 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Mycobacterium leprae possible long-chain acyl-CoA synthase 0.0608 0.9538 0.5
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0616 0.9671 1
Echinococcus granulosus long chain fatty acid transport protein 4 0.0616 0.9671 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.003 0 0.5
Onchocerca volvulus 0.003 0 0.5
Leishmania major fatty acid transporter protein-like protein 0.0608 0.9538 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0558 0.8706 0.9002
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0636 1 1
Brugia malayi hypothetical protein 0.0256 0.3739 0.3739
Schistosoma mansoni FFA transport protein 0.0616 0.9671 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.003 0 0.5
Toxoplasma gondii aminopeptidase N, putative 0.003 0 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.003 0 0.5
Toxoplasma gondii aminopeptidase N protein 0.003 0 0.5
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0558 0.8706 0.9002
Echinococcus granulosus leukotriene A 4 hydrolase 0.0558 0.8706 0.9002
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.003 0 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.003 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 59 nM Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay ChEMBL. 18588282
IC50 (binding) = 230 nM Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay ChEMBL. 18588282
IC50 (binding) > 30 uM Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane ChEMBL. 18588282

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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