Detailed information for compound 203563

Basic information

Technical information
  • TDR Targets ID: 203563
  • Name: octyl 4-hydroxybenzoate
  • MW: 250.333 | Formula: C15H22O3
  • H donors: 1 H acceptors: 2 LogP: 4.84 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCOC(=O)c1ccc(cc1)O
  • InChi: 1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3
  • InChiKey: RIKCMEDSBFQFAL-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-hydroxybenzoic acid octyl ester
  • 1219-38-1
  • SBB008610
  • BENZOIC ACID, p-HYDROXY-, OCTYL ESTER
  • BRN 2807114
  • Benzoic acid, 4-hydroxy-, octyl ester (9CI)
  • EINECS 214-943-2
  • NSC 309820
  • Octyl p-hydroxybenzoate
  • p-Hydroxybenzoic acid octyl ester
  • p-Oxybenzoesaureoctylester [German]
  • FR-2323
  • NSC309820
  • Benzoic acid, 4-hydroxy-, octyl ester
  • n-Octyl-4-hydroxybenzoate

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 hypothetical protein 0.00126667 0 0.5
Entamoeba histolytica hypothetical protein 0.00126667 0 0.5
Trypanosoma brucei myosin heavy chain kinase A, putative 0.00423136 1 0.5
Entamoeba histolytica hypothetical protein 0.00126667 0 0.5
Leishmania major myosin heavy chain kinase a-like protein 0.00423136 1 1
Entamoeba histolytica hypothetical protein 0.00126667 0 0.5
Trypanosoma brucei myosin heavy chain kinase A, putative 0.00423136 1 0.5
Echinococcus granulosus eukaryotic elongation factor 2 kinase 0.00423136 1 0.5
Entamoeba histolytica protein kinase, putative 0.00126667 0 0.5
Entamoeba histolytica hypothetical protein 0.00126667 0 0.5
Schistosoma mansoni eukaryotic elongation factor 2 kinase (eef-2 kinase) 0.00423136 1 1
Entamoeba histolytica hypothetical protein 0.00126667 0 0.5
Entamoeba histolytica hypothetical protein 0.00126667 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00423136 1 0.5
Brugia malayi MHCK/EF2 kinase domain family protein 0.00423136 1 0.5
Entamoeba histolytica hypothetical protein, conserved 0.00126667 0 0.5
Trypanosoma cruzi myosin heavy chain kinase A, putative 0.00423136 1 0.5
Entamoeba histolytica hypothetical protein, conserved 0.00126667 0 0.5
Trypanosoma cruzi myosin heavy chain kinase A, putative 0.00423136 1 0.5
Entamoeba histolytica hypothetical protein, conserved 0.00126667 0 0.5
Echinococcus multilocularis eukaryotic elongation factor 2 kinase 0.00423136 1 0.5
Entamoeba histolytica hypothetical protein 0.00126667 0 0.5
Entamoeba histolytica elongation factor-2 kinase, putative 0.00126667 0 0.5
Entamoeba histolytica protein kinase, putative 0.00126667 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antiparasitic activity against amastigote stage of Trypanosoma cruzi Y ChEMBL. 26821820
IC50 (functional) = 4.5 uM Antiparasitic activity against trypomastigote stage of Trypanosoma cruzi Y assessed as parasite viability after 24 hrs by MTT assay ChEMBL. 26821820
IC50 (functional) = 123.4 uM Antiparasitic activity against promastigote stage of Leishmania infantum assessed as parasite viability after 24 hrs by MTT assay ChEMBL. 26821820
MIC (functional) = ug ml-1 Minimum fungicidal concentration of the compound against Saccharomyces cerevisiae(no antifungal activity) ChEMBL. 11212107
MIC (functional) = 0 ug ml-1 Minimum fungicidal concentration of the compound against Saccharomyces cerevisiae(no antifungal activity) ChEMBL. 11212107
Potency (functional) 21.8028 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 24.5442 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 48.8105 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 48.9722 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 54.7663 uM PubChem BioAssay: Tox21. qHTS assay for small molecule activators of the heat shock response signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 54.7663 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 54.7663 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 54.9477 uM PubChem BioAssay: Tox21. qHTS assay for small molecule activators of the heat shock response signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 54.9477 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 60.9441 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Ratio IC50 (functional) = 16 Potency index, ratio of benznidazole IC50 to compound IC50 for trypomastigote stage of Trypanosoma cruzi Y ChEMBL. 26821820

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 26821820

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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