Detailed information for compound 72673

Basic information

Technical information
  • TDR Targets ID: 72673
  • Name: 4-[4-acetyl-3-[5-(4-acetyl-3-hydroxy-2-propyl phenoxy)pentoxy]-2-propylphenoxy]butanoic aci d
  • MW: 542.66 | Formula: C31H42O8
  • H donors: 2 H acceptors: 5 LogP: 6.7 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCc1c(OCCCC(=O)O)ccc(c1OCCCCCOc1ccc(c(c1CCC)O)C(=O)C)C(=O)C
  • InChi: 1S/C31H42O8/c1-5-11-25-27(16-14-23(21(3)32)30(25)36)37-18-8-7-9-19-39-31-24(22(4)33)15-17-28(26(31)12-6-2)38-20-10-13-29(34)35/h14-17,36H,5-13,18-20H2,1-4H3,(H,34,35)
  • InChiKey: MSZAYVGTGJPGBY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[4-acetyl-3-[5-(4-acetyl-3-hydroxy-2-propyl-phenoxy)pentoxy]-2-propyl-phenoxy]butanoic acid
  • 4-[4-ethanoyl-3-[5-(4-ethanoyl-3-hydroxy-2-propyl-phenoxy)pentoxy]-2-propyl-phenoxy]butanoic acid
  • 4-[4-acetyl-3-[5-(4-acetyl-3-hydroxy-2-propyl-phenoxy)pentoxy]-2-propyl-phenoxy]butyric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cysteinyl leukotriene receptor 1 References
Homo sapiens cysteinyl leukotriene receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis chromobox protein, putative 0.0045 0.1379 0.4244
Loa Loa (eye worm) hypothetical protein 0.0033 0.0608 0.0844
Echinococcus granulosus acetylcholinesterase 0.0137 0.7199 0.7199
Schistosoma mansoni hypothetical protein 0.0181 1 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.7199 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.7199 1
Schistosoma mansoni eyes absent homolog 0.0094 0.4498 0.4498
Echinococcus multilocularis chromobox protein 1 0.0074 0.325 0.325
Schistosoma mansoni chromobox protein 0.0074 0.325 0.325
Brugia malayi Heterochromatin protein 1 0.0074 0.325 0.4514
Echinococcus multilocularis geminin 0.0181 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1178 0.1637
Mycobacterium ulcerans carboxylesterase, LipT 0.0023 0 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0023 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0407 0.1252
Echinococcus multilocularis carboxylesterase 5A 0.0137 0.7199 0.7199
Brugia malayi Carboxylesterase family protein 0.0137 0.7199 1
Trichomonas vaginalis chromobox protein, putative 0.0045 0.1379 0.4244
Echinococcus multilocularis chromobox protein 1 0.0074 0.325 0.325
Loa Loa (eye worm) hypothetical protein 0.0094 0.4498 0.6248
Trichomonas vaginalis chromobox protein, putative 0.0074 0.325 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0094 0.4498 0.6248
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0137 0.7199 0.7199
Loa Loa (eye worm) carboxylesterase 0.0137 0.7199 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.1178 0.8545
Onchocerca volvulus 0.0033 0.0608 0.4406
Loa Loa (eye worm) heterochromatin protein 1 0.0074 0.325 0.4514
Echinococcus multilocularis acetylcholinesterase 0.0137 0.7199 0.7199
Trichomonas vaginalis chromobox protein, putative 0.0074 0.325 1
Brugia malayi chromobox protein homolog 3 0.0042 0.1178 0.1637
Schistosoma mansoni chromobox protein 0.0074 0.325 0.325
Echinococcus granulosus carboxylesterase 5A 0.0137 0.7199 0.7199
Schistosoma mansoni hypothetical protein 0.0181 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0137 0.7199 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0045 0.1379 1
Brugia malayi hypothetical protein 0.0094 0.4498 0.6248
Brugia malayi Carboxylesterase family protein 0.0137 0.7199 1
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0407 0.1252
Echinococcus granulosus acetylcholinesterase 0.0137 0.7199 0.7199
Echinococcus granulosus chromobox protein 1 0.0074 0.325 0.325
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0137 0.7199 0.7199
Echinococcus granulosus chromobox protein 1 0.0074 0.325 0.325
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.1178 0.3626
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.1178 0.3626

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.01 % conc In vivo inhibition of leukotriene-induced bronchoconstriction in guinea pigs, was determined, by administering compound by aerosol route, after 46 min ChEMBL. 3027332
IC50 (functional) = 0.01 % conc Inhibitory potency against leukotriene E4 (LTE) induced bronchoconstriction in guinea pigs. ChEMBL. 3027332
IC50 (functional) = 0.16 % conc Inhibitory potency against leukotriene C4 (LTC) induced bronchoconstriction in guinea pigs. ChEMBL. 3027332
IC50 (functional) = 0.57 % conc Inhibitory potency against leukotriene D4 (LTD) induced bronchoconstriction in guinea pigs. ChEMBL. 3027332
IC50 (functional) = 0.9 % conc Inhibitory potency against histamine induced bronchoconstriction in guinea pigs. ChEMBL. 3027332
IC50 (functional) > 1 % conc Inhibitory potency against platelet activating factor (PAF) induced bronchoconstriction in guinea pigs. ChEMBL. 3027332
IC50 (functional) = 1 uM In vitro inhibition of SRS-A-induced contractions in guinea pig ileum ChEMBL. 3027332
IC50 (functional) = 1 uM In vitro inhibition of SRS-A-induced contractions in guinea pig ileum ChEMBL. 3027332
Inhibition (functional) = 92 % In vivo inhibition of leukotriene-induced bronchoconstriction in guinea pigs following 10 mg/kg i.v. administration. ChEMBL. 3027332

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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