Detailed information for compound 216310

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 316.372 | Formula: C17H16O4S
  • H donors: 0 H acceptors: 2 LogP: 3.53 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)OCCc1ccc2c(c1)C(=O)c1sccc1CO2
  • InChi: 1S/C17H16O4S/c1-2-15(18)20-7-5-11-3-4-14-13(9-11)16(19)17-12(10-21-14)6-8-22-17/h3-4,6,8-9H,2,5,7,10H2,1H3
  • InChiKey: ANJUEULYPQMWOL-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
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0268 0.3158 0.4405
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0374 0.6414 0.6414
Loa Loa (eye worm) hypothetical protein 0.0374 0.6414 0.6691
Echinococcus granulosus jun protein 0.0491 1 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0245 0.2444 0.2549
Brugia malayi hypothetical protein 0.0266 0.3078 0.3078
Brugia malayi hypoxia-induced factor 1 0.0245 0.2444 0.2444
Onchocerca volvulus 0.0385 0.6755 0.5
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0268 0.3158 0.3158
Leishmania major farnesyltransferase beta subunit 0.0166 0 0.5
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0268 0.3158 0.3158
Schistosoma mansoni hypothetical protein 0.0399 0.7169 1
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0268 0.3158 0.4405
Giardia lamblia Rab geranylgeranyltransferase 0.0374 0.6414 1
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0268 0.3158 0.4924
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0374 0.6414 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0268 0.3158 0.3295
Trypanosoma cruzi protein farnesyltransferase, putative 0.0166 0 0.5
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0374 0.6414 0.6414
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0374 0.6414 0.8946
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0374 0.6414 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0491 1 1
Loa Loa (eye worm) hypothetical protein 0.0266 0.3078 0.3211
Brugia malayi hypothetical protein 0.0385 0.6755 0.6755
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0491 1 1
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0374 0.6414 0.6691
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0374 0.6414 1
Schistosoma mansoni jun-related protein 0.0399 0.7169 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0374 0.6414 1
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0268 0.3158 0.3158
Trypanosoma cruzi protein farnesyltransferase, putative 0.0166 0 0.5
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0268 0.3158 0.4924
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0374 0.6414 0.6414
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0166 0 0.5
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0277 0.3426 0.5342
Echinococcus multilocularis jun protein 0.0491 1 1
Loa Loa (eye worm) hypothetical protein 0.0477 0.9586 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0374 0.6414 1
Toxoplasma gondii hypothetical protein 0.0277 0.3426 1
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0374 0.6414 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 22 % Ability of the compound to inhibit phenylquinone induced writhing, in rat at dose 25 mg/Kg administered per orally ChEMBL. 6607999
Inhibition (functional) = 35 % Ability of the compound to inhibit Carrageenan-induced paw edema in rat at dose 20 mg/Kg administered per orally ChEMBL. 6607999

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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