Detailed information for compound 415341

Basic information

Technical information
  • TDR Targets ID: 415341
  • Name: [4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3-(3,4,5 -trimethoxyphenyl)cyclopent-3-en-1-yl] acetat e
  • MW: 428.432 | Formula: C23H24O8
  • H donors: 1 H acceptors: 3 LogP: 2.9 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)C1=C(CC(C1=O)OC(=O)C)c1ccc(c(c1)O)OC
  • InChi: 1S/C23H24O8/c1-12(24)31-18-11-15(13-6-7-17(27-2)16(25)8-13)21(22(18)26)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,18,25H,11H2,1-5H3
  • InChiKey: CTEXVVMPCYTUEV-UHFFFAOYSA-N  

Network

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Synonyms

  • [4-(3-hydroxy-4-methoxy-phenyl)-2-oxo-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-yl] acetate
  • acetic acid [4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3-(3,4,5-trimethoxyphenyl)-1-cyclopent-3-enyl] ester
  • [4-(3-hydroxy-4-methoxy-phenyl)-2-oxo-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-yl] ethanoate
  • acetic acid [4-(3-hydroxy-4-methoxy-phenyl)-2-keto-3-(3,4,5-trimethoxyphenyl)cyclopent-3-en-1-yl] ester
  • [4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3-(3,4,5-trimethoxyphenyl)-1-cyclopent-3-enyl] acetate
  • [4-(3-hydroxy-4-methoxy-phenyl)-2-oxo-3-(3,4,5-trimethoxyphenyl)-1-cyclopent-3-enyl] acetate
  • acetic acid [4-(3-hydroxy-4-methoxy-phenyl)-2-keto-3-(3,4,5-trimethoxyphenyl)-1-cyclopent-3-enyl] ester
  • [4-(3-hydroxy-4-methoxy-phenyl)-2-oxo-3-(3,4,5-trimethoxyphenyl)-1-cyclopent-3-enyl] ethanoate

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
Loa Loa (eye worm) integrin alpha pat-2 0.0232 0.0356 0.0348
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.0139 0.0072 1
Plasmodium falciparum macrophage migration inhibitory factor 0.339 1 0.5
Echinococcus multilocularis amiloride sensitive cation channel 4 A 0.0139 0.0072 1
Loa Loa (eye worm) amiloride-sensitive sodium channel family protein 0.0139 0.0072 0.0063
Loa Loa (eye worm) hypothetical protein 0.0139 0.0072 0.0063
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0383 0.0819 0.5
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.0139 0.0072 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0383 0.0819 0.0753
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.339 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.0072 0.0063
Giardia lamblia Macrophage migration inhibitory factor 0.339 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.0072 0.0063
Echinococcus multilocularis Na+ channel, amiloride sensitive 0.0139 0.0072 1
Onchocerca volvulus 0.0139 0.0072 0.5
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.339 1 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0383 0.0819 0.5
Echinococcus granulosus sodium channel nonvoltage gated 1 alpha 0.0139 0.0072 1
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.339 1 0.5
Leishmania major macrophage migration inhibitory factor-like protein 0.339 1 1
Echinococcus multilocularis amiloride sensitive cation channel 4 A 0.0139 0.0072 1
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.0139 0.0072 1
Loa Loa (eye worm) hypothetical protein 0.0383 0.0819 0.0811
Loa Loa (eye worm) hypothetical protein 0.0139 0.0072 0.0063
Loa Loa (eye worm) macrophage migration inhibitory factor 0.339 1 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.0072 0.0063
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.0139 0.0072 1
Echinococcus granulosus FMRFamide activated amiloride sensitive sodium 0.0139 0.0072 1
Echinococcus granulosus protein vprbp 0.0139 0.0072 1
Echinococcus granulosus amiloride sensitive cation channel 4 A 0.0139 0.0072 1
Echinococcus granulosus FMRFamide activated amiloride sensitive sodium 0.0139 0.0072 1
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.1446 0.4064 0.4059
Echinococcus granulosus amiloride sensitive cation channel 0.0139 0.0072 1
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.0139 0.0072 1
Loa Loa (eye worm) amiloride-sensitive sodium channel 0.0139 0.0072 0.0063
Schistosoma mansoni integrin alpha 0.015 0.0107 1
Echinococcus granulosus FMRFamide activated amiloride sensitive sodium 0.0139 0.0072 1
Echinococcus granulosus Na channel amiloride sensitive 0.0139 0.0072 1
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.0139 0.0072 1
Plasmodium vivax macrophage migration inhibitory factor, putative 0.339 1 0.5
Echinococcus multilocularis amiloride sensitive cation channel acid sensing ion channel pituitary 0.0139 0.0072 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.0246 0.0238
Echinococcus multilocularis sodium channel nonvoltage gated 1 alpha 0.0139 0.0072 1
Echinococcus multilocularis protein vprbp 0.0139 0.0072 1
Echinococcus granulosus FMRFamide activated amiloride sensitive sodium 0.0139 0.0072 1
Loa Loa (eye worm) degenerin unc-8 0.0139 0.0072 0.0063
Loa Loa (eye worm) hypothetical protein 0.0139 0.0072 0.0063
Echinococcus multilocularis Na+ channel, amiloride sensitive 0.0139 0.0072 1
Echinococcus granulosus amiloride sensitive cation channel 4 A 0.0139 0.0072 1
Loa Loa (eye worm) amiloride-sensitive sodium channel family protein 0.0139 0.0072 0.0063
Echinococcus granulosus amiloride sensitive sodium channel 0.0139 0.0072 1
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.0139 0.0072 1
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.1446 0.4064 0.4059
Onchocerca volvulus 0.0139 0.0072 0.5
Leishmania major macrophage migration inhibitory factor-like protein 0.339 1 1
Trichomonas vaginalis conserved hypothetical protein 0.339 1 0.5
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.0139 0.0072 1
Echinococcus granulosus Na channel amiloride sensitive 0.0139 0.0072 1
Brugia malayi Integrin alpha pat-2 precursor 0.015 0.0107 0.0036
Loa Loa (eye worm) hypothetical protein 0.0139 0.0072 0.0063

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) < 1 ug ml-1 Cytotoxicity against human HT29 cells after 72 hrs by MTT assay ChEMBL. 17373779
IC50 (ADMET) < 1 ug ml-1 Cytotoxicity against human HT29 cells after 72 hrs by MTT assay ChEMBL. 17373779
IC50 (ADMET) = 6 ug ml-1 Cytotoxicity against human L132 cells after 72 hrs by MTT assay ChEMBL. 17373779
IC50 (ADMET) = 6 ug ml-1 Cytotoxicity against human PA1 cells after 72 hrs by MTT assay ChEMBL. 17373779
IC50 (ADMET) = 6 ug ml-1 Cytotoxicity against human L132 cells after 72 hrs by MTT assay ChEMBL. 17373779
IC50 (ADMET) = 18.5 ug ml-1 Cytotoxicity against human MiaPaCa2 cells after 72 hrs by MTT assay ChEMBL. 17373779
IC50 (ADMET) = 18.5 ug ml-1 Cytotoxicity against human MiaPaCa2 cells after 72 hrs by MTT assay ChEMBL. 17373779
IC50 (ADMET) = 35 ug ml-1 Cytotoxicity against human KB cells after 72 hrs by MTT assay ChEMBL. 17373779
IC50 (ADMET) = 35 ug ml-1 Cytotoxicity against human KB cells after 72 hrs by MTT assay ChEMBL. 17373779
IC50 (ADMET) = 92 ug ml-1 Cytotoxicity against human HEK293 cells after 72 hrs by MTT assay ChEMBL. 17373779
IC50 (ADMET) = 92 ug ml-1 Cytotoxicity against human HEK293 cells after 72 hrs by MTT assay ChEMBL. 17373779
IC50 (ADMET) > 100 ug ml-1 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay ChEMBL. 17373779
IC50 (ADMET) > 100 ug ml-1 Cytotoxicity against human Hep2 cells after 72 hrs by MTT assay ChEMBL. 17373779
IC50 (ADMET) > 100 ug ml-1 Cytotoxicity against human ECV304 cells after 72 hrs by MTT assay ChEMBL. 17373779
IC50 (ADMET) > 100 ug ml-1 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay ChEMBL. 17373779

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17373779

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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