Detailed information for compound 976814

Basic information

Technical information
  • TDR Targets ID: 976814
  • Name: 3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methyl propyl)furan-2,5-dione
  • MW: 314.376 | Formula: C19H22O4
  • H donors: 0 H acceptors: 2 LogP: 4.58 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=CCOc1ccc(cc1)C1=C(CC(C)C)C(=O)OC1=O)C
  • InChi: 1S/C19H22O4/c1-12(2)9-10-22-15-7-5-14(6-8-15)17-16(11-13(3)4)18(20)23-19(17)21/h5-9,13H,10-11H2,1-4H3
  • InChiKey: ZXIUCXGVUOQMSH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-isobutyl-4-[4-(3-methylbut-2-enoxy)phenyl]furan-2,5-dione
  • 3-isobutyl-4-[4-(3-methylbut-2-enoxy)phenyl]furan-2,5-quinone

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus geminin 0.0167 0.1967 0.1736
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0126 0.1404 0.1156
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0126 0.1404 0.1156
Schistosoma mansoni gliotactin 0.0126 0.1404 0.1156
Echinococcus granulosus acetylcholinesterase 0.0747 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0126 0.1404 0.1156
Onchocerca volvulus 0.0126 0.1404 0.5
Loa Loa (eye worm) carboxylesterase 0.0126 0.1404 0.1404
Echinococcus granulosus neuropeptide s receptor 0.0455 0.5962 0.5846
Echinococcus multilocularis acetylcholinesterase 0.0747 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.028 0.028
Onchocerca volvulus 0.0126 0.1404 0.5
Onchocerca volvulus 0.0126 0.1404 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0126 0.1404 0.1156
Schistosoma mansoni BC026374 protein (S09 family) 0.0126 0.1404 0.1156
Loa Loa (eye worm) hypothetical protein 0.0126 0.1404 0.1404
Brugia malayi Carboxylesterase family protein 0.0747 1 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.1404 0.1404
Loa Loa (eye worm) hypothetical protein 0.0126 0.1404 0.1404
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0747 1 1
Loa Loa (eye worm) hypothetical protein 0.0747 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0747 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0126 0.1404 0.1156
Loa Loa (eye worm) hypothetical protein 0.0126 0.1404 0.1404
Schistosoma mansoni neuroligin 3 (S09 family) 0.0126 0.1404 0.1156
Echinococcus multilocularis neuropeptide receptor A26 0.0455 0.5962 0.5846
Loa Loa (eye worm) hypothetical protein 0.0747 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0126 0.1404 0.1404
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0126 0.1404 0.1156
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0126 0.1404 0.5
Schistosoma mansoni hypothetical protein 0.0167 0.1967 0.1736
Echinococcus granulosus carboxylesterase 5A 0.0747 1 1
Loa Loa (eye worm) carboxylesterase 0.0126 0.1404 0.1404
Brugia malayi Carboxylesterase family protein 0.0126 0.1404 0.1404
Onchocerca volvulus 0.0126 0.1404 0.5
Leishmania major hypothetical protein, conserved 0.0025 0 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0455 0.5962 0.5846
Loa Loa (eye worm) hypothetical protein 0.0126 0.1404 0.1404
Schistosoma mansoni acetylcholinesterase 0.0126 0.1404 0.1156
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0 0.5
Brugia malayi Carboxylesterase family protein 0.0126 0.1404 0.1404
Brugia malayi hypothetical protein 0.0126 0.1404 0.1404
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0126 0.1404 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0126 0.1404 0.1156
Echinococcus granulosus BC026374 protein S09 family 0.0126 0.1404 0.1156
Mycobacterium tuberculosis Carboxylesterase LipT 0.0126 0.1404 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0455 0.5962 0.5846
Echinococcus granulosus neuroligin 0.0126 0.1404 0.1156
Echinococcus multilocularis acetylcholinesterase 0.0747 1 1
Echinococcus multilocularis geminin 0.0167 0.1967 0.1736
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0747 1 1
Onchocerca volvulus 0.0126 0.1404 0.5
Loa Loa (eye worm) hypothetical protein 0.0126 0.1404 0.1404
Echinococcus multilocularis neuroligin 0.0126 0.1404 0.1156
Echinococcus multilocularis para nitrobenzyl esterase 0.0126 0.1404 0.1156
Loa Loa (eye worm) carboxylesterase 0.0747 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0126 0.1404 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0126 0.1404 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0 0.5
Brugia malayi Carboxylesterase family protein 0.0126 0.1404 0.1404
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0126 0.1404 0.5
Echinococcus granulosus acetylcholinesterase 0.0747 1 1
Brugia malayi Carboxylesterase family protein 0.0126 0.1404 0.1404
Schistosoma mansoni hypothetical protein 0.0167 0.1967 0.1736
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 67.9 % Cell viability of LPS-stimulated mouse RAW264.7 cells after 24 hrs by MTT assay ChEMBL. 18522430
Activity (functional) = 20.8 uM Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced NO production by measuring nitrite level after 24 hrs ChEMBL. 18522430
IC50 (binding) > 300000 nM BindingDB_Patents: Protease Assay. The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm. ChEMBL. No reference
IC50 (binding) > 300000 nM BindingDB_Patents: Protease Assay. The HCV protease assay herein was applied to investigate the HCV-protease inhibitory activity of the prepared compounds as described above. The method of the HCV protease assay was described in D. T. Phuong, C. M. Ma, M. Hattori and J. S. J in: Inhibitory Effects of Antrodins A-E from Antrodia cinnamomea and Their Metabolites on Hepatitis C Virus Protease. Phytotherapy Research, 23, 582-584, 2009. Two micro liters of a compound solution (using DMSO as solvent) was placed in 384 well micro plate, then 8 ul of HCV NS3/4A protease (0.5 g/mL) was added to the well containing a sample and the plate was agitated. Finally, 10 uL of freshly prepared substrate (Ac-Asp-Glu-Dap(QXL 520)-Glu-Glu-Abu-COO-Ala-Ser-Cys(5-FAMsp)-NH2) (100 dilution of a DMSO stock solution) was added with sequential rotational shaking. The reaction mixture was incubated for 30 min at 37 C. The fluorimetric analyses were performed on an automated TECAN GENios plate reader with excitation wavelength at 485 nm. ChEMBL. No reference

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

No literature references available for this target.

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