Detailed information for compound 452167

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 218.248 | Formula: C13H14O3
  • H donors: 1 H acceptors: 2 LogP: 2.79 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Cc1cc(=O)c2c(o1)ccc(c2)O)C
  • InChi: 1S/C13H14O3/c1-8(2)5-10-7-12(15)11-6-9(14)3-4-13(11)16-10/h3-4,6-8,14H,5H2,1-2H3
  • InChiKey: LIJIHEYNFRUWEM-UHFFFAOYSA-N  


Substructure search Similarity search

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
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.003 0.0027 0.0027
Trichomonas vaginalis ABC transporter, half transporter, putative 0.003 0.0027 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.003 0.0027 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.003 0.0027 1
Echinococcus granulosus multidrug resistance protein 1 0.003 0.0027 0.0027
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0029 0.0026 0.0026
Trichomonas vaginalis taga, putative 0.003 0.0027 1
Echinococcus granulosus multidrug resistance protein 1 0.003 0.0027 0.0027
Plasmodium falciparum multidrug resistance protein 1 0.003 0.0027 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.003 0.0027 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.003 0.0027 0.0027
Onchocerca volvulus 0.003 0.0027 0.5
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.003 0.0027 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.003 0.0027 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.003 0.0027 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0027 1
Trichomonas vaginalis ABC transporter, putative 0.003 0.0027 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0945 0.2778 0.5
Leishmania major p-glycoprotein 0.003 0.0027 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.003 0.0027 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.003 0.0027 0.0027
Trichomonas vaginalis ABC transporter, half transporter, putative 0.003 0.0027 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.003 0.0027 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.003 0.0027 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.003 0.0027 0.0027
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.3348 1 1
Entamoeba histolytica P-glyco protein 6, putative 0.003 0.0027 0.5
Entamoeba histolytica P-glycoprotein 5, putative 0.003 0.0027 0.5
Echinococcus multilocularis ATP binding cassette sub family B 0.0029 0.0026 0.0026
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.003 0.0027 0.0027
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.003 0.0027 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.003 0.0027 1
Entamoeba histolytica P-glycoprotein-1 0.003 0.0027 0.5
Trichomonas vaginalis abcb9, putative 0.003 0.0027 1
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0945 0.2778 0.2759
Trichomonas vaginalis ABC transporter, putative 0.003 0.0027 1
Brugia malayi multidrug resistance protein 3 0.003 0.0027 0.5
Echinococcus multilocularis thymidine phosphorylase 0.3348 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.003 0.0027 0.0027
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.003 0.0027 1
Entamoeba histolytica P-glycoprotein-2, putative 0.003 0.0027 0.5
Schistosoma mansoni multidrug resistance protein 0.003 0.0027 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.003 0.0027 1
Schistosoma mansoni smdr2 0.003 0.0027 0.5
Echinococcus granulosus multidrug resistance protein 1 0.003 0.0027 0.0027
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.003 0.0027 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.003 0.0027 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.003 0.0027 0.5
Mycobacterium ulcerans thymidine phosphorylase 0.3348 1 1
Entamoeba histolytica P-glycoprotein-5 0.003 0.0027 0.5
Entamoeba histolytica P-glycoprotein-2 0.003 0.0027 0.5
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.003 0.0027 0.5
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.003 0.0027 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.003 0.0027 1
Plasmodium vivax multidrug resistance protein 1, putative 0.003 0.0027 0.5
Schistosoma mansoni multidrug resistance protein 0.003 0.0027 0.5
Trichomonas vaginalis ABC transporter, putative 0.003 0.0027 1
Trichomonas vaginalis abcb9, putative 0.003 0.0027 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.003 0.0027 0.0027
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.003 0.0027 0.0027
Entamoeba histolytica P-glycoprotein-2 0.003 0.0027 0.5
Echinococcus multilocularis multidrug resistance protein 1 0.003 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.003 0.0027 1
Schistosoma mansoni multidrug resistance protein 0.003 0.0027 0.5
Trichomonas vaginalis abcb9, putative 0.003 0.0027 1
Echinococcus multilocularis multidrug resistance protein 1 0.003 0.0027 0.0027
Brugia malayi ABC transporter family protein 0.003 0.0027 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.003 0.0027 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.003 0.0027 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.003 0.0027 1
Loa Loa (eye worm) multidrug resistance protein 3 0.003 0.0027 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.003 0.0027 1
Trichomonas vaginalis ABC transporter, putative 0.003 0.0027 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.003 0.0027 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.003 0.0027 0.0027
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.003 0.0027 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of 12-hLO ChEMBL. 17869117
IC50 (binding) > 100 uM Inhibition of 15-hLO1 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-hLO1 ChEMBL. 17869117
IC50 (binding) > 100 uM Inhibition of 15-hLO2 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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