Detailed information for compound 1130367

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 298.206 | Formula: C12H11F5O3
  • H donors: 0 H acceptors: 2 LogP: 3.24 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1ccc(o1)CCCCC(=O)C(C(F)(F)F)(F)F
  • InChi: 1S/C12H11F5O3/c13-11(14,12(15,16)17)10(19)4-2-1-3-8-5-6-9(7-18)20-8/h5-7H,1-4H2
  • InChiKey: HNZKMLHLMMIQIQ-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
Entamoeba histolytica hypothetical protein 0.0037 0.4686 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.4686 0.5
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0353 0.0431
Schistosoma mansoni hypothetical protein 0.0037 0.4686 0.4686
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.4686 0.4686
Brugia malayi isocitrate dehydrogenase 0.0016 0.0353 0.0431
Brugia malayi Cytochrome P450 family protein 0.0053 0.8195 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.4686 0.4686
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.6783 0.6783
Schistosoma mansoni aldehyde dehydrogenase 0.0062 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0353 0.0431
Loa Loa (eye worm) cytochrome P450 family protein 0.0053 0.8195 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0353 0.0353
Schistosoma mansoni aldehyde dehydrogenase 0.0062 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.0353 1
Mycobacterium leprae putative cytochrome p450 0.0014 0 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0353 0.0353
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0353 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.6783 0.6783
Mycobacterium leprae Conserved hypothetical protein 0.0014 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.6783 0.6783
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0353 0.0353
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0353 0.0353
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.6783 0.8277
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.6783 0.6783
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0016 0.0353 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0353 0.0353
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0353 0.0353
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0353 0.0353
Brugia malayi hypothetical protein 0.0037 0.4686 0.5718
Entamoeba histolytica hypothetical protein 0.0037 0.4686 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.6783 0.8277
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.4686 0.4686
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0.0353 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.4686 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0353 1
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0353 0.0353
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.0353 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.6783 0.6783
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.0353 0.0353
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.6783 0.6783
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0353 0.0353
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.6783 0.6783
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0353 0.0353
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0062 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of human group 5A cPLA2 at 0.091 mol fraction after 30 mins by Dole assay ChEMBL. 20369880
Inhibition (binding) = 41.9 % Inhibition of human group 5 sPLA2 at 0.091 mol fraction after 30 mins ChEMBL. 20369880
Inhibition (binding) = 84.4 % Inhibition of human recombinant group 6A iPLA2 expressed in Sf9 insect cells at 0.091 mol fraction after 30 mins by Dole assay ChEMBL. 20369880
XI50 (binding) = 0.0262 mole fraction Inhibition of human recombinant group 6A iPLA2 expressed in Sf9 insect cells after 30 mins by Dole assay ChEMBL. 20369880

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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