Detailed information for compound 516291

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 308.328 | Formula: C19H16O4
  • H donors: 0 H acceptors: 2 LogP: 2.48 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CC[C@]12OCC3[C@@H]1C=C1[C@](C2=O)(C3)Oc2c(C1=O)cccc2
  • InChi: 1S/C19H16O4/c1-2-7-18-13-8-14-16(20)12-5-3-4-6-15(12)23-19(14,17(18)21)9-11(13)10-22-18/h2-6,8,11,13H,1,7,9-10H2/t11?,13-,18-,19-/m0/s1
  • InChiKey: VKVHRFPOPZNKAK-FANIXZCTSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Entamoeba histolytica peroxiredoxin 0.0081 0.0164 0.8072
Mycobacterium ulcerans N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB 0.2783 1 1
Echinococcus multilocularis thioredoxin peroxidase 0.0081 0.0164 0.8072
Entamoeba histolytica N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase, putative 0.0092 0.0203 1
Giardia lamblia Glucosamine-6-phosphate isomerase, putative 0.0092 0.0203 1
Schistosoma mansoni lipoxygenase 0.0055 0.007 0.3445
Entamoeba histolytica peroxiredoxin 0.0081 0.0164 0.8072
Entamoeba histolytica peroxiredoxin 0.0081 0.0164 0.8072
Treponema pallidum alkyl hydroperoxide reductase (ahpC) 0.0081 0.0164 0.5
Trichomonas vaginalis alkyl hydroperoxide reductase, subunit C, putative 0.0081 0.0164 0.717
Mycobacterium tuberculosis N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB (GlcNAc-Ins deacetylase) 0.2783 1 1
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0092 0.0203 1
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0092 0.0203 1
Entamoeba histolytica glucosamine-6-phosphate isomerase, putative 0.0092 0.0203 1
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0092 0.0203 1
Brugia malayi AhpC/TSA family protein 0.0081 0.0164 0.8072
Entamoeba histolytica peroxiredoxin 0.0081 0.0164 0.8072
Trichomonas vaginalis alkyl hydroperoxide reductase, subunit C, putative 0.0081 0.0164 0.717
Schistosoma mansoni thioredoxin peroxidase 0.0081 0.0164 0.8072
Schistosoma mansoni peroxiredoxins prx-1 prx-2 prx-3 0.0081 0.0164 0.8072
Trichomonas vaginalis peroxiredoxins, prx-1, prx-2, prx-3, putative 0.0081 0.0164 0.717
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0092 0.0203 1
Brugia malayi Thioredoxin peroxidase 1 0.0081 0.0164 0.8072
Entamoeba histolytica peroxiredoxin 0.0081 0.0164 0.8072
Entamoeba histolytica peroxiredoxin 0.0081 0.0164 0.8072
Plasmodium falciparum N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0092 0.0203 1
Mycobacterium leprae Mycothiol conjugate amidase Mca (Mycothiol S-conjugate amidase) 0.0092 0.0203 0.004
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0092 0.0203 1
Echinococcus granulosus Peroxiredoxin 2 0.0081 0.0164 0.8072
Toxoplasma gondii N-acetylglucosaminylphosphatidylinositol deacetylase 0.0092 0.0203 1
Trichomonas vaginalis alkyl hydroperoxide reductase, subunit C, putative 0.0081 0.0164 0.717
Wolbachia endosymbiont of Brugia malayi peroxiredoxin 0.0081 0.0164 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0055 0.007 0.3445
Chlamydia trachomatis thio-specific antioxidant peroxidase 0.0081 0.0164 0.5
Echinococcus granulosus thioredoxin peroxidase 0.0081 0.0164 0.8072
Mycobacterium tuberculosis Conserved hypothetical protein 0.0092 0.0203 0.004
Trypanosoma brucei N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase 0.0092 0.0203 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0055 0.007 0.3445
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0092 0.0203 1
Leishmania major N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase 0.0092 0.0203 1
Plasmodium vivax N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0092 0.0203 1
Echinococcus multilocularis thioredoxin dependent peroxide reductase 0.0081 0.0164 0.8072
Entamoeba histolytica peroxiredoxin 0.0081 0.0164 0.8072
Echinococcus granulosus thioredoxin dependent peroxide reductase 0.0081 0.0164 0.8072
Trichomonas vaginalis alkyl hydroperoxide reductase, subunit C, putative 0.0081 0.0164 0.717
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0092 0.0203 1
Trichomonas vaginalis peroxiredoxins, prx-1, prx-2, prx-3, putative 0.0081 0.0164 0.717
Schistosoma mansoni thioredoxin peroxidase 3 0.0081 0.0164 0.8072
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.0092 0.0203 0.004
Schistosoma mansoni thioredoxin peroxidase 0.0081 0.0164 0.8072
Brugia malayi thioredoxin peroxidase, identical 0.0081 0.0164 0.8072
Trichomonas vaginalis alkyl hydroperoxide reductase, subunit C, putative 0.0081 0.0164 0.717
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.0092 0.0203 1
Brugia malayi thioredoxin peroxidase 1 0.0081 0.0164 0.8072
Echinococcus multilocularis Peroxiredoxin 2 0.0081 0.0164 0.8072

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5.1 uM Induction of apoptosis in human SNU398 cells assessed as caspase 3 activation after 24 hrs ChEMBL. 18337106
EC50 (functional) = 5.1 uM Induction of apoptosis in human SNU398 cells assessed as caspase 3 activation after 24 hrs ChEMBL. 18337106
EC50 (functional) = 5.9 uM Induction of apoptosis in human T47D cells assessed as caspase 3 activation after 24 hrs ChEMBL. 18337106
EC50 (functional) = 5.9 uM Induction of apoptosis in human T47D cells assessed as caspase 3 activation after 24 hrs ChEMBL. 18337106
EC50 (functional) > 20 uM Induction of apoptosis in human HCT116 cells assessed as caspase 3 activation after 24 hrs ChEMBL. 18337106
EC50 (functional) > 20 uM Induction of apoptosis in human HCT116 cells assessed as caspase 3 activation after 24 hrs ChEMBL. 18337106
GI50 (functional) = 1.4 uM Growth inhibition of human T47D cells after 48 hrs by CellTiter-Glo assay ChEMBL. 18337106
GI50 (functional) = 1.4 uM Growth inhibition of human T47D cells after 48 hrs by CellTiter-Glo assay ChEMBL. 18337106
GI50 (functional) = 1.5 uM Growth inhibition of human HCT116 cells after 48 hrs by CellTiter-Glo assay ChEMBL. 18337106
GI50 (functional) = 1.5 uM Growth inhibition of human SNU398 cells after 48 hrs by CellTiter-Glo assay ChEMBL. 18337106
GI50 (functional) = 1.5 uM Growth inhibition of human HCT116 cells after 48 hrs by CellTiter-Glo assay ChEMBL. 18337106
GI50 (functional) = 1.5 uM Growth inhibition of human SNU398 cells after 48 hrs by CellTiter-Glo assay ChEMBL. 18337106

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18337106

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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