Detailed information for compound 43845

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.383 | Formula: C18H25F3O6
  • H donors: 1 H acceptors: 1 LogP: 2.14 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCOCC1=C(O[C@H]2C34C1CC[C@@H](C4CC[C@@](OO3)(O2)C)C)C(F)(F)F
  • InChi: 1S/C18H25F3O6/c1-10-3-4-13-11(9-23-8-7-22)14(18(19,20)21)24-15-17(13)12(10)5-6-16(2,25-15)26-27-17/h10,12-13,15,22H,3-9H2,1-2H3/t10-,12?,13?,15-,16-,17?/m1/s1
  • InChiKey: QHUDOEURFVUUGT-SECXBUAJSA-N  

Network

Hover on a compound node to display the structore

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 retinoid-x-receptor (RXR) 0.0016 0.0025 0.0025
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0719 1 1
Giardia lamblia Aldose reductase 0.0719 1 0.5
Onchocerca volvulus 0.0719 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0208 0.2751 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0208 0.2751 0.2725
Echinococcus multilocularis aldehyde reductase 0.0511 0.7044 0.7044
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0719 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0016 0.0025 0.0025
Mycobacterium tuberculosis Probable oxidoreductase 0.0719 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0719 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0208 0.2751 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0719 1 1
Onchocerca volvulus 0.0719 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0025 0.0147 0.0147
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0031 0.0229 0.0229
Schistosoma mansoni voltage-gated potassium channel 0.0025 0.0147 0.0147
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0208 0.2751 0.2751
Trichomonas vaginalis aldo-keto reductase, putative 0.0719 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0031 0.0229 0.0229
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0031 0.0229 0.0229
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0031 0.0229 0.0229
Echinococcus granulosus aldo keto reductase 0.0719 1 1
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0017 0.0036 0.0036
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0719 1 1
Brugia malayi ecdysteroid receptor 0.0031 0.0229 0.0229
Schistosoma mansoni steroid hormone receptor ad4bp 0.0031 0.0229 0.0229
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0719 1 1
Schistosoma mansoni potassium channel beta 0.0208 0.2751 0.2751
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0031 0.0229 0.0229
Schistosoma mansoni coup transcription factor 0.0031 0.0229 0.0229
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0031 0.0229 0.0229
Loa Loa (eye worm) hypothetical protein 0.0016 0.0025 0.0025
Schistosoma mansoni voltage-gated potassium channel 0.0093 0.1121 0.1121
Loa Loa (eye worm) hypothetical protein 0.0031 0.0229 0.0229
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0031 0.0229 0.0229
Leishmania major prostaglandin f synthase, putative 0.0719 1 1
Brugia malayi hypothetical protein 0.0016 0.0025 0.0025
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0208 0.2751 0.2751
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.0229 0.0229
Schistosoma mansoni voltage-gated potassium channel 0.0093 0.1121 0.1121
Plasmodium vivax aldehyde reductase, putative 0.0208 0.2751 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0017 0.0036 0.0036
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0719 1 1
Loa Loa (eye worm) hypothetical protein 0.0719 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0031 0.0229 0.0229
Loa Loa (eye worm) hypothetical protein 0.0031 0.0229 0.0229
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.0229 0.0229
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0719 1 1
Leishmania major aldo-keto reductase-like protein 0.0719 1 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0208 0.2751 0.2725
Echinococcus multilocularis aldo keto reductase 0.0719 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0016 0.0025 0.0025
Entamoeba histolytica aldose reductase, putative 0.0719 1 1
Loa Loa (eye worm) oxidoreductase 0.0719 1 1
Brugia malayi hypothetical protein 0.0016 0.0025 0.0025
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0017 0.0036 0.0036
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0719 1 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0208 0.2751 0.2751
Echinococcus multilocularis hyperpolarization activated cyclic 0.0017 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0031 0.0229 0.0229
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.0229 0.0229
Loa Loa (eye worm) oxidoreductase 0.0719 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0719 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0719 1 1
Entamoeba histolytica aldose reductase, putative 0.0719 1 1
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0017 0.0036 0.0036
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0031 0.0229 0.0229
Echinococcus granulosus voltage gated potassium channel subunit 0.0208 0.2751 0.2751
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0719 1 1
Onchocerca volvulus 0.0719 1 1
Schistosoma mansoni aldo-keto reductase 0.0719 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.0229 0.0229
Echinococcus granulosus voltage gated potassium channel 0.0025 0.0147 0.0147
Echinococcus multilocularis FTZ F1 alpha 0.0031 0.0229 0.0229
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0017 0.0036 0.0036
Trichomonas vaginalis aldo-keto reductase, putative 0.0719 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0208 0.2751 0.2725
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0031 0.0229 0.0229
Brugia malayi nuclear receptor NHR-88 0.0031 0.0229 0.0229
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0031 0.0229 0.0229
Trichomonas vaginalis aldo-keto reductase, putative 0.0719 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0016 0.0025 0.0025
Loa Loa (eye worm) hypothetical protein 0.0016 0.0025 0.0025
Onchocerca volvulus 0.0719 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0031 0.0229 0.0229
Echinococcus multilocularis hyperpolarization activated cyclic 0.0017 0.0036 0.0036
Schistosoma mansoni thyroid hormone receptor 0.0031 0.0229 0.0229
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0719 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0719 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0719 1 1
Mycobacterium ulcerans oxidoreductase 0.0719 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0719 1 1
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0017 0.0036 0.0036
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0025 0.0147 0.0147
Toxoplasma gondii aldose reductase, putative 0.0719 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0719 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0719 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0031 0.0229 0.0229
Mycobacterium leprae Conserved hypothetical protein 0.0511 0.7044 0.5922
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0085 0.1009 0.1009
Trichomonas vaginalis aldo-keto reductase, putative 0.0719 1 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0017 0.0036 0.0036
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.0229 0.0229
Echinococcus granulosus ecdysone induced protein 78C 0.0031 0.0229 0.0229
Loa Loa (eye worm) hypothetical protein 0.0031 0.0229 0.0229
Trichomonas vaginalis aldo-keto reductase, putative 0.0719 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0031 0.0229 0.0229
Loa Loa (eye worm) hypothetical protein 0.0016 0.0025 0.0025
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0719 1 1
Onchocerca volvulus 0.0208 0.2751 0.2751
Trichomonas vaginalis aldo-keto reductase, putative 0.0208 0.2751 0.2725
Schistosoma mansoni thyroid hormone receptor 0.0031 0.0229 0.0229
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0719 1 1
Echinococcus multilocularis voltage gated potassium channel 0.0025 0.0147 0.0147
Echinococcus multilocularis ecdysone induced protein 78C 0.0031 0.0229 0.0229
Brugia malayi nuclear hormone receptor 0.0031 0.0229 0.0229
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.0229 0.0229
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0017 0.0036 0.0036
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0719 1 1
Echinococcus multilocularis aldo keto reductase 0.0719 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0719 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0849 0.0849
Schistosoma mansoni voltage-gated potassium channel 0.0017 0.0036 0.0036
Onchocerca volvulus Protein ultraspiracle homolog 0.0031 0.0229 0.0229
Loa Loa (eye worm) hypothetical protein 0.0031 0.0229 0.0229
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0031 0.0229 0.0229
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0016 0.0025 0.0025
Loa Loa (eye worm) steroid hormone receptor 0.0031 0.0229 0.0229
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.008 0.0929 0.0897
Brugia malayi Steroid receptor seven-up type 2 0.0031 0.0229 0.0229
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0031 0.0229 0.0229
Echinococcus granulosus aldo keto reductase 0.0719 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0031 0.0229 0.0229
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0719 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0719 1 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0017 0.0036 0.0036
Schistosoma mansoni aldo-keto reductase 0.0719 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0229 0.0229
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0017 0.0036 0.0036
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0031 0.0229 0.0229
Echinococcus granulosus hypothetical protein 0.0719 1 1
Echinococcus multilocularis aldo keto reductase 0.0719 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0085 0.1009 0.1009
Onchocerca volvulus 0.0719 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0025 0.0147 0.0147
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.0229 0.0229
Loa Loa (eye worm) hypothetical protein 0.0031 0.0229 0.0229
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0031 0.0229 0.0229
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0031 0.0229 0.0229
Brugia malayi Nuclear hormone receptor-like 1 0.0031 0.0229 0.0229
Trichomonas vaginalis aldo-keto reductase, putative 0.0719 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0025 0.0147 0.0147
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0016 0.0025 0.0025
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0719 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0719 1 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0208 0.2751 0.2751
Onchocerca volvulus 0.0031 0.0229 0.0229
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0036
Brugia malayi nuclear receptor RXR 0.0016 0.0025 0.0025
Trichomonas vaginalis aldo/keto reductase, putative 0.0719 1 1
Loa Loa (eye worm) oxidoreductase 0.0719 1 1
Brugia malayi Cyclic-nucleotide gated cation channel 0.0017 0.0036 0.0036
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0016 0.0025 0.0025
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0031 0.0229 0.0229
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0719 1 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0017 0.0036 0.0036
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0719 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0031 0.0229 0.0229
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0085 0.1009 0.1009
Schistosoma mansoni pol-related 0.0719 1 1
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0017 0.0036 0.0036
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0719 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0719 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0031 0.0229 0.0229
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0031 0.0229 0.0229
Echinococcus granulosus hyperpolarization activated cyclic 0.0017 0.0036 0.0036
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0017 0.0036 0.0036
Trichomonas vaginalis aldo/keto reductase, putative 0.0719 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0208 0.2751 0.2725
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0031 0.0229 0.0229
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0208 0.2751 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0031 0.0229 0.0229
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0031 0.0229 0.0229
Loa Loa (eye worm) oxidoreductase 0.0719 1 1
Onchocerca volvulus 0.0719 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0719 1 1
Echinococcus granulosus aldehyde reductase 0.0511 0.7044 0.7044
Echinococcus granulosus aldo keto reductase 0.0719 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0031 0.0229 0.0229
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.0229 0.0229
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0031 0.0229 0.0229
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0031 0.0229 0.0229
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0719 1 1
Echinococcus multilocularis aldo keto reductase 0.0719 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0719 1 1
Echinococcus granulosus hyperpolarization activated cyclic 0.0017 0.0036 0.0036
Schistosoma mansoni nuclear hormone receptor 0.0031 0.0229 0.0229
Brugia malayi photoreceptor-specific nuclear receptor 0.0031 0.0229 0.0229
Trichomonas vaginalis aldo-keto reductase, putative 0.0719 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0719 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0719 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0025 0.0025
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.008 0.0929 0.0897
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0017 0.0036 0.0036
Trypanosoma brucei prostaglandin f synthase 0.0719 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0025 0.0025
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0085 0.1009 0.1009
Brugia malayi NADH-dependent xylose reductase 0.0208 0.2751 0.2751
Loa Loa (eye worm) oxidoreductase 0.0719 1 1
Trypanosoma cruzi aldo-keto reductase 0.0719 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0031 0.0229 0.0229
Brugia malayi steroid hormone receptor 0.0031 0.0229 0.0229
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0031 0.0229 0.0229
Trypanosoma cruzi aldo/keto reductase, putative 0.0719 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.0229 0.0229
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.0229 0.0229
Giardia lamblia Aldose reductase 0.0719 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0147 0.0147
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0719 1 1
Echinococcus granulosus FTZ F1 alpha 0.0031 0.0229 0.0229
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0031 0.0229 0.0229
Entamoeba histolytica aldose reductase, putative 0.0719 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0229 0.0229
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0031 0.0229 0.0229

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.4 nM In vitro inhibitory concentration on chloroquine resistant Plasmodium falciparum FcB1 strain ChEMBL. 14998331
Parasitemia (functional) 0 % In vivo antimalarial activity against Plasmodium bergi NK 173 in mice by intraperitoneal route at a concentration of 35.5 microM/kg at day 11; nd = not determined ChEMBL. 14998331
Parasitemia (functional) = 2 % In vivo antimalarial activity against Plasmodium bergi NK 173 in mice by intraperitoneal route at a concentration of 35.5 microM/kg at day 4 ChEMBL. 14998331
Survival (functional) = 5 % Percent survival of mice after 20 days post infection of malarial parasite in out of 5 mice ChEMBL. 14998331

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.