Detailed information for compound 20476

Basic information

Technical information
  • TDR Targets ID: 20476
  • Name: 2-benzyl-7-chloro-3-methyl-5-propyl-1-benzofu ran-4-ol
  • MW: 314.806 | Formula: C19H19ClO2
  • H donors: 1 H acceptors: 1 LogP: 6.26 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1cc(Cl)c2c(c1O)c(C)c(o2)Cc1ccccc1
  • InChi: 1S/C19H19ClO2/c1-3-7-14-11-15(20)19-17(18(14)21)12(2)16(22-19)10-13-8-5-4-6-9-13/h4-6,8-9,11,21H,3,7,10H2,1-2H3
  • InChiKey: VZPLFUAZRDREGR-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-benzyl-7-chloro-3-methyl-5-propyl-benzofuran-4-ol
  • 2-benzyl-7-chloro-3-methyl-5-propyl-4-benzofuranol
  • 7-chloro-3-methyl-2-(phenylmethyl)-5-propyl-1-benzofuran-4-ol
  • 7-chloro-3-methyl-2-(phenylmethyl)-5-propyl-benzofuran-4-ol
  • 7-chloro-3-methyl-2-(phenylmethyl)-5-propyl-4-benzofuranol
  • 2-(benzyl)-7-chloro-3-methyl-5-propyl-benzofuran-4-ol

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
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing 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
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

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
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.4569 0.2516 1
Loa Loa (eye worm) hypothetical protein 0.4569 0.2516 0.2486
Loa Loa (eye worm) hypothetical protein 0.0212 0.0063 0.0023
Echinococcus multilocularis endothelin converting enzyme 1 0.4569 0.2516 1
Echinococcus granulosus endothelin converting enzyme 1 0.4569 0.2516 1
Echinococcus granulosus subfamily M14A unassigned peptidase 0.0346 0.0139 0.046
Mycobacterium leprae probable zinc metalloprotease 0.4569 0.2516 0.5
Loa Loa (eye worm) hypothetical protein 0.3456 0.189 0.1856
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.4569 0.2516 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0172 0.0041 0.0009
Schistosoma mansoni Nep2 peptidase (M13 family) 0.2305 0.1242 0.4935
Loa Loa (eye worm) zinc metallopeptidase 4 0.1113 0.0571 0.0532
Loa Loa (eye worm) hypothetical protein 0.3456 0.189 0.1856
Schistosoma mansoni lipoxygenase 0.0142 0.0024 0.0096
Loa Loa (eye worm) hypothetical protein 0.4569 0.2516 0.2486
Schistosoma mansoni hypothetical protein 0.1192 0.0615 0.2445
Schistosoma mansoni endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase) 0.1113 0.0571 0.2267
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.1113 0.0571 0.2267
Loa Loa (eye worm) hypothetical protein 0.3456 0.189 0.1856
Schistosoma mansoni hypothetical protein 0.1192 0.0615 0.2445
Loa Loa (eye worm) peptidase family M13 containing protein 0.3377 0.1845 0.1811
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.1113 0.0571 0.2267
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.4569 0.2516 0.2492
Loa Loa (eye worm) hypothetical protein 0.2264 0.1218 0.1182
Schistosoma mansoni hypothetical protein 0.1192 0.0615 0.2445
Loa Loa (eye worm) angiotensin-converting enzyme family protein 1.7861 1 1
Schistosoma mansoni metabotropic glutamate receptor 0.0144 0.0025 0.01
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0144 0.0025 0.0004
Loa Loa (eye worm) hypothetical protein 0.3377 0.1845 0.1811
Schistosoma mansoni endothelin-converting enzyme-related 0.1113 0.0571 0.2267
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.1113 0.0571 0.2267
Loa Loa (eye worm) hypothetical protein 0.3377 0.1845 0.1811
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.2305 0.1242 0.4935
Schistosoma mansoni neprilysin 0.1192 0.0615 0.2445
Loa Loa (eye worm) hypothetical protein 0.4569 0.2516 0.2486
Echinococcus granulosus metabotropic glutamate receptor 5 0.0212 0.0063 0.0158
Loa Loa (eye worm) hypothetical protein 0.3377 0.1845 0.1811
Schistosoma mansoni hypothetical protein 0.1192 0.0615 0.2445
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.1192 0.0615 0.2445
Loa Loa (eye worm) peptidase family M13 containing protein 0.3377 0.1845 0.1811
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0346 0.0139 0.046
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.2305 0.1242 0.4935
Brugia malayi Peptidase family M13 containing protein 0.4569 0.2516 0.2492
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.2305 0.1242 0.4935
Brugia malayi peptidase family M13 containing protein 0.1113 0.0571 0.054
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0196 0.0054 0.0216
Loa Loa (eye worm) hypothetical protein 0.3456 0.189 0.1856
Loa Loa (eye worm) hypothetical protein 0.3377 0.1845 0.1811
Mycobacterium ulcerans zinc metalloprotease 0.4569 0.2516 0.5
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0346 0.0139 0.0552
Loa Loa (eye worm) hypothetical protein 0.3456 0.189 0.1856
Onchocerca volvulus 0.2264 0.1218 1
Loa Loa (eye worm) hypothetical protein 0.0287 0.0105 0.0065
Loa Loa (eye worm) hypothetical protein 0.3456 0.189 0.1856
Schistosoma mansoni neprilysin-2 (M13 family) 0.2305 0.1242 0.4935
Toxoplasma gondii peptidase family M13 protein 0.4569 0.2516 0.5
Schistosoma mansoni hypothetical protein 0.1192 0.0615 0.2445
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0212 0.0063 0.0158
Schistosoma mansoni hypothetical protein 0.1192 0.0615 0.2445
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.1113 0.0571 0.2267
Echinococcus granulosus metabotropic glutamate receptor 2 0.0144 0.0025 0.0004

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 30 nM Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound ChEMBL. 2542553
IC50 (functional) = 30 nM Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound ChEMBL. 2542553

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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