TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 408.479 | Formula: C23H30F2O4
H donors: 0 H acceptors: 0 LogP: 5.55 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H]1CC[C@@H]2[C@@]34[C@H]1CC[C@](OO3)(O[C@H]4OC[C@@H]2CCCc1cc(F)cc(c1)F)C
InChi: 1S/C23H30F2O4/c1-14-6-7-20-16(5-3-4-15-10-17(24)12-18(25)11-15)13-26-21-23(20)19(14)8-9-22(2,27-21)28-29-23/h10-12,14,16,19-21H,3-9,13H2,1-2H3/t14-,16+,19+,20+,21-,22+,23-/m1/s1
InChiKey: KATRUVZVRWNMRM-RZUHFWIZSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	thioredoxin, putative	0.00409799	0.5	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.00409799	0.5	0.5
Mycobacterium ulcerans	thioredoxin TrxB1	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00409799	0.5	0.5
Mycobacterium ulcerans	thioredoxin TrxC	0.00409799	0.5	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin m(mitochondrial)-type, putative	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00409799	0.5	0.5
Entamoeba histolytica	thioredoxin, putative	0.00409799	0.5	0.5
Echinococcus multilocularis	thioredoxin, mitochondrial	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00409799	0.5	0.5
Echinococcus granulosus	Thioredoxin fold	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00409799	0.5	0.5
Brugia malayi	thioredoxin	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin m(mitochondrial)-type, putative	0.00409799	0.5	0.5
Schistosoma mansoni	thioredoxin	0.00409799	0.5	0.5
Plasmodium vivax	thioredoxin 1, putative	0.00409799	0.5	0.5
Trypanosoma brucei	thioredoxin	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00409799	0.5	0.5
Trypanosoma cruzi	thioredoxin, putative	0.00409799	0.5	0.5
Echinococcus multilocularis	thioredoxin 2	0.00409799	0.5	0.5
Schistosoma mansoni	thioredoxin 2	0.00409799	0.5	0.5
Wolbachia endosymbiont of Brugia malayi	thioredoxin	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin f-type, putative	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00409799	0.5	0.5
Echinococcus granulosus	thioredoxin mitochondrial	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00409799	0.5	0.5
Trypanosoma cruzi	thioredoxin, putative	0.00409799	0.5	0.5
Mycobacterium tuberculosis	Probable thioredoxin TrxB1	0.00409799	0.5	0.5
Mycobacterium ulcerans	thioredoxin TrxB1	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin m(mitochondrial)-type, putative	0.00409799	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.00409799	0.5	0.5
Treponema pallidum	thioredoxin (trx)	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00409799	0.5	0.5
Echinococcus granulosus	thioredoxin	0.00409799	0.5	0.5
Echinococcus multilocularis	thioredoxin 1	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin m(mitochondrial)-type, putative	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00409799	0.5	0.5
Mycobacterium tuberculosis	Thioredoxin TrxC (TRX) (MPT46)	0.00409799	0.5	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin f-type, putative	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00409799	0.5	0.5
Toxoplasma gondii	thioredoxin-like protein TLP1	0.00409799	0.5	0.5
Chlamydia trachomatis	thioredoxin	0.00409799	0.5	0.5
Echinococcus multilocularis	thioredoxin	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00409799	0.5	0.5
Echinococcus granulosus	thioredoxin 2	0.00409799	0.5	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.00409799	0.5	0.5
Toxoplasma gondii	thioredoxin, putative	0.00409799	0.5	0.5
Leishmania major	thioredoxin, putative	0.00409799	0.5	0.5
Plasmodium falciparum	thioredoxin 1	0.00409799	0.5	0.5
Echinococcus granulosus	thioredoxin 1	0.00409799	0.5	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.00409799	0.5	0.5
Entamoeba histolytica	thioredoxin, putative	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin f-type, putative	0.00409799	0.5	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00409799	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 1.3 mg kg-1	Effective dose after subcutaneous administration in a mouse malaria model against Plasmodium berghei N strain for 50% inhibition	ChEMBL.	12213073
ED50 (functional)	= 1.8 mg kg-1	Effective dose after peroral administration in a mouse malaria model against Plasmodium berghei N strain for 50% inhibition	ChEMBL.	12213073
ED50 (functional)	= 2.2 mg kg-1	Effective dose after sc administration against Plasmodium yoelii sspNS for 50%inhibition in presence of SSV	ChEMBL.	12213073
ED50 (functional)	= 2.3 mg kg-1	Effective dose after oral administration against Plasmodium yoelii sspNS for 50%inhibition in presence of DMSO	ChEMBL.	12213073
ED90 (functional)	= 2 mg kg-1	Effective dose after subcutaneous administration in a mouse malaria model against Plasmodium berghei N strain for 90% inhibition	ChEMBL.	12213073
ED90 (functional)	= 5.7 mg kg-1	Effective dose after peroral administration in a mouse malaria model against Plasmodium berghei N strain for 90% inhibition	ChEMBL.	12213073
ED90 (functional)	= 6.5 mg kg-1	Effective dose after sc administration against Plasmodium yoelii sspNS for 90%inhibition in presence of SSV	ChEMBL.	12213073
ED90 (functional)	= 7.5 mg kg-1	Effective dose after oral administration against Plasmodium yoelii sspNS for 90%inhibition in presence of DMSO	ChEMBL.	12213073
IC50 (functional)	= 0.82 ng ml-1	Inhibitory activity against Plasmodium falciparum D6 strain	ChEMBL.	12213073
IC50 (functional)	= 3.2 ng ml-1	Inhibitory activity against Plasmodium falciparum K1 strain	ChEMBL.	12213073
IC50 (functional)	= 6.5 ng ml-1	Inhibitory activity against Plasmodium falciparum W2 strain	ChEMBL.	12213073
NT (functional)		Inhibitory activity against Plasmodium falciparum NF54 strain; Not tested	ChEMBL.	12213073

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	12213073

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

ChEMBL: CHEMBL565767

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1063135