Detailed information for compound 452173

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 232.275 | Formula: C14H16O3
  • H donors: 1 H acceptors: 2 LogP: 3.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCc1cc(=O)c2c(o1)ccc(c2)O
  • InChi: 1S/C14H16O3/c1-2-3-4-5-11-9-13(16)12-8-10(15)6-7-14(12)17-11/h6-9,15H,2-5H2,1H3
  • InChiKey: PXRUPLWEDFSNNO-UHFFFAOYSA-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
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0066 1
Trichomonas vaginalis chromobox protein, putative 0.0078 0.0233 1
Loa Loa (eye worm) heterochromatin protein 1 0.0078 0.0233 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0022 0.5
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0535 0.2688 0.2688
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0066 0.2081
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0022 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0022 0.5
Echinococcus granulosus chromobox protein 1 0.0078 0.0233 0.0211
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0048 0.1231
Loa Loa (eye worm) hypothetical protein 0.0053 0.0095 0.3947
Loa Loa (eye worm) inositol-1 0.0039 0.0022 0.0715
Trichomonas vaginalis chromobox protein, putative 0.0078 0.0233 1
Echinococcus multilocularis chromobox protein 1 0.0078 0.0233 0.0211
Brugia malayi chromobox protein homolog 3 0.0044 0.0048 0.1858
Echinococcus granulosus chromobox protein 1 0.0078 0.0233 0.0211
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0095 0.3947
Schistosoma mansoni chromobox protein 0.0078 0.0233 0.0571
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0022 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0776 0.3981 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.0022 0.0041
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0066 0.2081
Brugia malayi Inositol-1 0.0039 0.0022 0.0715
Echinococcus multilocularis thymidine phosphorylase 0.1897 1 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0022 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0095 0.3947
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0095 0.3947
Loa Loa (eye worm) hypothetical protein 0.0044 0.0048 0.1858
Mycobacterium ulcerans thymidine phosphorylase 0.1897 1 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.0022 0.0041
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0022 0.5
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.1897 1 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0535 0.2688 1
Echinococcus multilocularis microtubule associated protein 2 0.0776 0.3981 0.3967
Echinococcus granulosus microtubule associated protein 2 0.0776 0.3981 0.3967
Brugia malayi Heterochromatin protein 1 0.0078 0.0233 1
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0048 0.1231
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0022 0.5
Schistosoma mansoni chromobox protein 0.0078 0.0233 0.0571
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0535 0.2688 0.2672
Echinococcus multilocularis chromobox protein 1 0.0078 0.0233 0.0211

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) 0 Reductive inhibition of 15-hLO1 ChEMBL. 17869117
IC50 (binding) = 38 uM Inhibition of 15-hLO1 ChEMBL. 17869117
IC50 (binding) = 38 uM Inhibition of 15-hLO1 ChEMBL. 17869117
IC50 (binding) > 100 uM Inhibition of 12-hLO ChEMBL. 17869117
IC50 (binding) > 100 uM Inhibition of 15-hLO2 ChEMBL. 17869117
IC50 (binding) > 100 uM Inhibition of 12-hLO ChEMBL. 17869117
IC50 (binding) > 100 uM Inhibition of 15-hLO2 ChEMBL. 17869117
Ratio IC50 (binding) < 0.38 Selectivity for 12h-LO over 15-hLO ChEMBL. 17869117

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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