TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 694.851 | Formula: C40H54O10
H donors: 0 H acceptors: 2 LogP: 6.91 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: C[C@H]1[C@H](O[C@H]2[C@@]34[C@H]1CC[C@H]([C@@H]4CC[C@@](O2)(OO3)C)C)CC(=O)c1ccc(cc1)C(=O)C[C@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
InChi: 1S/C40H54O10/c1-21-7-13-29-23(3)33(43-35-39(29)27(21)15-17-37(5,45-35)47-49-39)19-31(41)25-9-11-26(12-10-25)32(42)20-34-24(4)30-14-8-22(2)28-16-18-38(6)46-36(44-34)40(28,30)50-48-38/h9-12,21-24,27-30,33-36H,7-8,13-20H2,1-6H3/t21-,22-,23-,24-,27+,28+,29+,30+,33-,34-,35-,36-,37+,38+,39-,40-/m1/s1
InChiKey: LOMRXMVDZARJGA-KETPTGJMSA-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
Loa Loa (eye worm)	geranylgeranyl pyrophosphate synthetase	0.0134076	0.303295	1
Trypanosoma brucei	thioredoxin	0.00329228	0	0.5
Schistosoma mansoni	tyrosinase precursor	0.0366436	1	1
Trichomonas vaginalis	thioredoxin f-type, putative	0.00329228	0	0.5
Echinococcus multilocularis	geranylgeranyl pyrophosphate synthase	0.0134076	0.303295	1
Plasmodium vivax	thioredoxin 1, putative	0.00329228	0	0.5
Trypanosoma cruzi	polyprenyl synthase, putative	0.0134076	0.303295	1
Loa Loa (eye worm)	hypothetical protein	0.00474096	0.0434369	0.143216
Loa Loa (eye worm)	ShTK domain-containing protein	0.00474096	0.0434369	0.143216
Trichomonas vaginalis	conserved hypothetical protein	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00329228	0	0.5
Brugia malayi	geranylgeranyl pyrophosphate synthetase	0.0134076	0.303295	1
Trichomonas vaginalis	conserved hypothetical protein	0.00329228	0	0.5
Chlamydia trachomatis	thioredoxin	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00329228	0	0.5
Mycobacterium tuberculosis	Thioredoxin TrxC (TRX) (MPT46)	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin m(mitochondrial)-type, putative	0.00329228	0	0.5
Trypanosoma cruzi	polyprenyl synthase, putative	0.0134076	0.303295	1
Trichomonas vaginalis	thioredoxin, putative	0.00329228	0	0.5
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.00474096	0.0434369	0.143216
Trichomonas vaginalis	thioredoxin m(mitochondrial)-type, putative	0.00329228	0	0.5
Onchocerca volvulus		0.00474096	0.0434369	0.5
Mycobacterium ulcerans	thioredoxin TrxB1	0.00329228	0	0.5
Entamoeba histolytica	thioredoxin, putative	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00329228	0	0.5
Leishmania major	polyprenyl synthase, putative	0.0134076	0.303295	1
Onchocerca volvulus		0.00474096	0.0434369	0.5
Toxoplasma gondii	thioredoxin-like protein TLP1	0.00329228	0	0.5
Onchocerca volvulus		0.00474096	0.0434369	0.5
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.00474096	0.0434369	0.143216
Echinococcus granulosus	geranylgeranyl pyrophosphate synthase	0.0134076	0.303295	1
Toxoplasma gondii	thioredoxin, putative	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin m(mitochondrial)-type, putative	0.00329228	0	0.5
Wolbachia endosymbiont of Brugia malayi	thioredoxin	0.00329228	0	0.5
Entamoeba histolytica	thioredoxin, putative	0.00329228	0	0.5
Schistosoma mansoni	geranylgeranyl pyrophosphate synthase	0.0134076	0.303295	0.303295
Loa Loa (eye worm)	hypothetical protein	0.00474096	0.0434369	0.143216
Trichomonas vaginalis	thioredoxin, putative	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00329228	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00329228	0	0.5
Mycobacterium ulcerans	thioredoxin TrxC	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00329228	0	0.5
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.00474096	0.0434369	0.143216
Treponema pallidum	octaprenyl-diphosphate synthase	0.0134076	0.303295	1
Entamoeba histolytica	thioredoxin, putative	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin f-type, putative	0.00329228	0	0.5
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.00474096	0.0434369	0.143216
Trichomonas vaginalis	thioredoxin f-type, putative	0.00329228	0	0.5
Mycobacterium tuberculosis	Probable thioredoxin TrxB1	0.00329228	0	0.5
Schistosoma mansoni	tyrosinase precursor	0.0366436	1	1
Mycobacterium ulcerans	thioredoxin TrxB1	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00329228	0	0.5
Plasmodium falciparum	thioredoxin 1	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00329228	0	0.5
Brugia malayi	ShTK domain containing protein	0.00474096	0.0434369	0.143216
Onchocerca volvulus		0.00474096	0.0434369	0.5
Trichomonas vaginalis	thioredoxin m(mitochondrial)-type, putative	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00329228	0	0.5
Trichomonas vaginalis	thioredoxin, putative	0.00329228	0	0.5
Loa Loa (eye worm)	tyrosinase 1	0.00474096	0.0434369	0.143216
Brugia malayi	Common central domain of tyrosinase family protein	0.00474096	0.0434369	0.143216
Loa Loa (eye worm)	ShTK domain-containing protein	0.00474096	0.0434369	0.143216
Trichomonas vaginalis	conserved hypothetical protein	0.00329228	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.00329228	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.9 nM	The compound was tested in vitro for the antimalarial activity against chloroquine-sensitive NF54 strain of Plasmodium falciparum	ChEMBL.	10543871

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	10543871

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: CHEMBL2368044

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1744911