Detailed information for compound 63939

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 276.308 | Formula: C14H12O4S
  • H donors: 2 H acceptors: 4 LogP: 2.96 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(c1cc(ccc1O)C(=O)c1cccs1)C
  • InChi: 1S/C14H12O4S/c1-8(14(17)18)10-7-9(4-5-11(10)15)13(16)12-3-2-6-19-12/h2-8,15H,1H3,(H,17,18)
  • InChiKey: QUHNJEBGSOXPSD-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
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0905 0.36 1
Plasmodium falciparum plasmepsin IX 0.0268 0.071 0.1378
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0762 0.2951 0.2694
Wolbachia endosymbiont of Brugia malayi (3R)-hydroxymyristoyl-ACP dehydratase 0.0247 0.0619 0.5
Plasmodium falciparum plasmepsin IV 0.0762 0.2951 1
Schistosoma mansoni cathepsin D (A01 family) 0.2317 1 1
Loa Loa (eye worm) aspartyl protease 6 0.0189 0.0352 0.1193
Loa Loa (eye worm) hypothetical protein 0.0189 0.0352 0.1193
Brugia malayi hypothetical protein 0.0189 0.0352 1
Toxoplasma gondii beta-hydroxyacyl-acyl carrier protein dehydratase (FABZ) 0.0247 0.0619 0.082
Loa Loa (eye worm) hypothetical protein 0.0762 0.2951 1
Loa Loa (eye worm) hypothetical protein 0.0189 0.0352 0.1193
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0762 0.2951 1
Toxoplasma gondii aspartyl protease ASP3 0.0268 0.071 0.1103
Plasmodium falciparum plasmepsin I 0.0762 0.2951 1
Onchocerca volvulus 0.0189 0.0352 0.5
Plasmodium vivax beta-hydroxyacyl-ACP dehydratase precursor, putative 0.0247 0.0619 0.1025
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0762 0.2951 0.8001
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0762 0.2951 0.5
Plasmodium vivax aspartyl proteinase, putative 0.0762 0.2951 1
Toxoplasma gondii aspartyl protease ASP1 0.0762 0.2951 0.8001
Plasmodium falciparum plasmepsin X 0.0268 0.071 0.1378
Plasmodium falciparum plasmepsin VI 0.0762 0.2951 1
Plasmodium falciparum beta-hydroxyacyl-ACP dehydratase 0.0247 0.0619 0.1025
Plasmodium vivax aspartyl protease, putative 0.0268 0.071 0.1378
Plasmodium vivax aspartyl protease, putative 0.0268 0.071 0.1378
Chlamydia trachomatis 3-hydroxyacyl-ACP dehydratase 0.0247 0.0619 0.5
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0762 0.2951 0.5
Plasmodium vivax plasmepsin IV, putative 0.0762 0.2951 1
Brugia malayi aspartic protease BmAsp-1, identical 0.0189 0.0352 1
Onchocerca volvulus 0.0189 0.0352 0.5
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0762 0.2951 0.5
Brugia malayi Pepsin A precursor 0.0189 0.0352 1
Plasmodium falciparum plasmepsin II 0.0762 0.2951 1
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0189 0.0352 0.1193
Brugia malayi aspartic protease BmAsp-2, identical 0.0189 0.0352 1
Brugia malayi hypothetical protein 0.0189 0.0352 1
Brugia malayi Eukaryotic aspartyl protease family protein 0.0189 0.0352 1

Activities

Activity type Activity value Assay description Source Reference
Reduction (functional) = -84 % Tested for effect on the production of Lipoxygenase(LO) metabolite, 5,12-diHETE in guinea pig peritoneal polymorphonuclear neutrophils at 30 uM concentration ChEMBL. 3114493
Reduction (functional) = -68 % Tested for effect on the production of Lipoxygenase(LO) metabolite, 5-HETE in guinea pig peritoneal polymorphonuclear neutrophils at 30 uM concentration ChEMBL. 3114493
Reduction (functional) = -15 % Antiinflammatory activity was assessed improvement of adjuvant induced arthritis in rats, determined by joint mobility of the paw ChEMBL. 3114493
Reduction (functional) = 34 % Ability to improve the adjuvant induced arthritis in right secondary lesion in ratsat oral doses, 33 mg/kg ChEMBL. 3114493
Reduction (functional) = 35 % Antiinflammatory activity was assessed by the ability to improve the adjuvant induced arthritis in left secondary lesion in rats at oral doses, 33 mg/kg (volume change in the injected paw measured from day 9 to day 18) ChEMBL. 3114493
Reduction (functional) = 39 % Antiinflammatory activity was assessed by the ability to improve the adjuvant induced arthritis in right primary lesion in rats at oral doses, 33 mg/kg (volume change in the injected paw measured from day 0 to day 8) ChEMBL. 3114493
Reduction (functional) = 76 % Tested for effect on the production of cyclooxygenase(COX) metabolite, PGF2-alpha (prostaglandin F2-alpha) of arachidonic acid in guinea pig peritoneal polymorphonuclear neutrophils at 30 uM concentration ChEMBL. 3114493
Reduction (functional) = 76 % Tested for effect on the production of cyclooxygenase(COX) metabolite, PGE-2 (prostaglandin E2) of arachidonic acid in guinea pig peritoneal polymorphonuclear neutrophils at 30 uM concentration ChEMBL. 3114493
Reduction (functional) = 89 % Tested for effect on the production of cyclooxygenase(COX) metabolite, TXB2 of arachidonic acid in guinea pig peritoneal polymorphonuclear neutrophils at 30 uM concentration ChEMBL. 3114493

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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