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
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0066 0.2081
Schistosoma mansoni chromobox protein 0.0078 0.0233 0.0571
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0095 0.3947
Echinococcus granulosus chromobox protein 1 0.0078 0.0233 0.0211
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0022 0.5
Trichomonas vaginalis chromobox protein, putative 0.0078 0.0233 1
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0535 0.2688 0.2672
Loa Loa (eye worm) heterochromatin protein 1 0.0078 0.0233 1
Schistosoma mansoni chromobox protein 0.0078 0.0233 0.0571
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0048 0.1231
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0048 0.1231
Schistosoma mansoni inositol monophosphatase 0.0039 0.0022 0.0041
Loa Loa (eye worm) hypothetical protein 0.0053 0.0095 0.3947
Brugia malayi chromobox protein homolog 3 0.0044 0.0048 0.1858
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0022 0.5
Loa Loa (eye worm) inositol-1 0.0039 0.0022 0.0715
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0535 0.2688 1
Brugia malayi Heterochromatin protein 1 0.0078 0.0233 1
Schistosoma mansoni microtubule-associated protein tau 0.0776 0.3981 1
Echinococcus granulosus microtubule associated protein 2 0.0776 0.3981 0.3967
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0022 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0095 0.3947
Echinococcus multilocularis microtubule associated protein 2 0.0776 0.3981 0.3967
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.1897 1 1
Echinococcus granulosus chromobox protein 1 0.0078 0.0233 0.0211
Echinococcus multilocularis chromobox protein 1 0.0078 0.0233 0.0211
Brugia malayi Inositol-1 0.0039 0.0022 0.0715
Mycobacterium ulcerans thymidine phosphorylase 0.1897 1 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0022 0.5
Echinococcus multilocularis thymidine phosphorylase 0.1897 1 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0022 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0095 0.3947
Echinococcus multilocularis chromobox protein 1 0.0078 0.0233 0.0211
Trichomonas vaginalis chromobox protein, putative 0.0078 0.0233 1
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0066 0.2081
Schistosoma mansoni inositol monophosphatase 0.0039 0.0022 0.0041
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0066 1
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0535 0.2688 0.2688
Loa Loa (eye worm) hypothetical protein 0.0044 0.0048 0.1858
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0022 0.5
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0022 0.5

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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