Detailed information for compound 21362

Basic information

Technical information
  • TDR Targets ID: 21362
  • Name: 7-chloro-2-[(4-chlorophenyl)methyl]-3-methyl- 5-propyl-1-benzofuran-4-ol
  • MW: 349.251 | Formula: C19H18Cl2O2
  • H donors: 1 H acceptors: 1 LogP: 6.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1cc(Cl)c2c(c1O)c(C)c(o2)Cc1ccc(cc1)Cl
  • InChi: 1S/C19H18Cl2O2/c1-3-4-13-10-15(21)19-17(18(13)22)11(2)16(23-19)9-12-5-7-14(20)8-6-12/h5-8,10,22H,3-4,9H2,1-2H3
  • InChiKey: KBYLYZYSBMPRGR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-chloro-2-[(4-chlorophenyl)methyl]-3-methyl-5-propyl-benzofuran-4-ol
  • 7-chloro-2-[(4-chlorophenyl)methyl]-3-methyl-5-propyl-4-benzofuranol
  • 7-chloro-2-(4-chlorobenzyl)-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 ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative 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 IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing 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
Echinococcus multilocularis arachidonate 5 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
Loa Loa (eye worm) thymidylate synthase 0.0227 0.3805 0.1881
Loa Loa (eye worm) hypothetical protein 0.0435 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.032 0.6567 0.6478
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0435 1 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0435 1 1
Echinococcus granulosus Protein patched homolog 1 0.0179 0.237 0.1252
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0204 0.3115 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0204 0.3115 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0227 0.3805 0.3805
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0435 1 1
Brugia malayi CHE-14 protein 0.0179 0.237 0.2172
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.032 0.6567 0.5
Echinococcus multilocularis protein patched 0.0179 0.237 0.1252
Echinococcus granulosus thymidylate synthase 0.0227 0.3805 0.2897
Schistosoma mansoni patched 1 0.0179 0.237 0.237
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0435 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0179 0.237 0.1252
Echinococcus multilocularis thymidylate synthase 0.0227 0.3805 0.2897
Echinococcus multilocularis sterol regulatory element binding protein 0.0179 0.237 0.1252
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0435 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.0179 0.237 0.1252
Onchocerca volvulus 0.0227 0.3805 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.032 0.6567 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0179 0.237 0.7397
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0179 0.237 0.237
Echinococcus multilocularis protein dispatched 1 0.0179 0.237 0.1252
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0204 0.3115 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0227 0.3805 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0435 1 1
Brugia malayi thymidylate synthase 0.0227 0.3805 0.3644
Schistosoma mansoni lipoxygenase 0.0142 0.1278 0.1278
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0435 1 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0435 1 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0204 0.3115 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.032 0.6567 0.5
Echinococcus granulosus sterol regulatory element binding protein 0.0179 0.237 0.1252
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0227 0.3805 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 26 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) = 26 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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