Detailed information for compound 1804043

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]2[C@@]34[C@H]1CC[C@H]([C@@H]4CC[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-DGUCZMLGSA-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
Trichomonas vaginalis aldo-keto reductase, putative 0.00955096 1 1
Loa Loa (eye worm) oxidoreductase 0.00955096 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.00301713 0.185731 0.5
Plasmodium vivax aldehyde reductase, putative 0.00301713 0.185731 0.5
Brugia malayi glutamate-cysteine ligase modifier subunit 0.00301713 0.185731 0.185731
Toxoplasma gondii aldose reductase, putative 0.00955096 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00955096 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.00301713 0.185731 0.5
Echinococcus multilocularis aldehyde reductase 0.00653382 0.623994 0.623994
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.00955096 1 1
Schistosoma mansoni aldo-keto reductase 0.00955096 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00955096 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00955096 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.00680375 0.657633 0.657633
Echinococcus granulosus aldehyde reductase 0.00653382 0.623994 0.623994
Loa Loa (eye worm) oxidoreductase 0.00955096 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.00955096 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.00955096 1 1
Entamoeba histolytica aldose reductase, putative 0.00955096 1 1
Echinococcus multilocularis aldo keto reductase 0.00955096 1 1
Plasmodium falciparum aldehyde reductase, putative 0.00301713 0.185731 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.00955096 1 1
Loa Loa (eye worm) hypothetical protein 0.00955096 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00955096 1 1
Onchocerca volvulus 0.00955096 1 1
Giardia lamblia Aldose reductase 0.00955096 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0022243 0.0869258 0.0869258
Trypanosoma brucei aldo-keto reductase, putative 0.00955096 1 1
Schistosoma mansoni potassium channel beta 0.00301713 0.185731 0.185731
Trichomonas vaginalis aldo-keto reductase, putative 0.00955096 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00955096 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00955096 1 1
Schistosoma mansoni pol-related 0.00955096 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00955096 1 1
Echinococcus multilocularis aldo keto reductase 0.00955096 1 1
Echinococcus granulosus hypothetical protein 0.00955096 1 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.00301713 0.185731 0.185731
Trichomonas vaginalis aldo/keto reductase, putative 0.00955096 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00624138 0.587549 0.587549
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00955096 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00955096 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.00680375 0.657633 0.657633
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0022243 0.0869258 0.0869258
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00624138 0.587549 0.587549
Loa Loa (eye worm) oxidoreductase 0.00955096 1 1
Giardia lamblia Aldose reductase 0.00955096 1 0.5
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.00301713 0.185731 0.185731
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.00680375 0.657633 0.657633
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.00955096 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00955096 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.00680375 0.657633 0.657633
Trichomonas vaginalis aldo/keto reductase, putative 0.00955096 1 1
Loa Loa (eye worm) hypothetical protein 0.00583932 0.537442 0.537442
Trichomonas vaginalis conserved hypothetical protein 0.00301713 0.185731 0.185731
Trichomonas vaginalis aldo-keto reductase, putative 0.00955096 1 1
Echinococcus granulosus voltage gated potassium channel 0.0022243 0.0869258 0.0869258
Entamoeba histolytica aldose reductase, putative 0.00955096 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00955096 1 1
Echinococcus granulosus voltage gated potassium channel subunit 0.00301713 0.185731 0.185731
Mycobacterium tuberculosis Probable oxidoreductase 0.00955096 1 1
Onchocerca volvulus 0.00955096 1 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0022243 0.0869258 0.0869258
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00955096 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00955096 1 1
Onchocerca volvulus 0.00955096 1 1
Schistosoma mansoni voltage-gated potassium channel 0.00750126 0.744559 0.744559
Entamoeba histolytica aldose reductase, putative 0.00955096 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00955096 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00955096 1 1
Brugia malayi NADH-dependent xylose reductase 0.00301713 0.185731 0.185731
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.00955096 1 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.00301713 0.185731 0.185731
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0022243 0.0869258 0.0869258
Trypanosoma cruzi aldo/keto reductase, putative 0.00955096 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00955096 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.00955096 1 1
Echinococcus multilocularis aldo keto reductase 0.00955096 1 1
Mycobacterium ulcerans oxidoreductase 0.00955096 1 1
Schistosoma mansoni voltage-gated potassium channel 0.00750126 0.744559 0.744559
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.00955096 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00955096 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00301713 0.185731 0.185731
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00955096 1 1
Mycobacterium leprae Conserved hypothetical protein 0.00653382 0.623994 0.538228
Schistosoma mansoni voltage-gated potassium channel 0.0022243 0.0869258 0.0869258
Echinococcus multilocularis aldo keto reductase 0.00955096 1 1
Loa Loa (eye worm) oxidoreductase 0.00955096 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00955096 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00955096 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00955096 1 1
Echinococcus granulosus aldo keto reductase 0.00955096 1 1
Loa Loa (eye worm) hypothetical protein 0.0022243 0.0869258 0.0869258
Echinococcus granulosus aldo keto reductase 0.00955096 1 1
Loa Loa (eye worm) oxidoreductase 0.00955096 1 1
Onchocerca volvulus 0.00955096 1 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.00301713 0.185731 0.185731
Onchocerca volvulus 0.00955096 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00301713 0.185731 0.185731
Schistosoma mansoni aldo-keto reductase 0.00955096 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.00955096 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00955096 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00955096 1 1
Trypanosoma brucei prostaglandin f synthase 0.00955096 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00301713 0.185731 0.185731
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00955096 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00955096 1 1
Leishmania major prostaglandin f synthase, putative 0.00955096 1 1
Echinococcus multilocularis voltage gated potassium channel 0.0022243 0.0869258 0.0869258
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.00955096 1 1
Onchocerca volvulus 0.00955096 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.00955096 1 1
Echinococcus granulosus aldo keto reductase 0.00955096 1 1
Leishmania major aldo-keto reductase-like protein 0.00955096 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00955096 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00955096 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.00955096 1 1
Trypanosoma cruzi aldo-keto reductase 0.00955096 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00955096 1 1

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) = 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

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 14998331

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

No literature references available for this target.

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