TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 914.94 | Formula: C43H62O21
H donors: 12 H acceptors: 14 LogP: -0.99 Rotable bonds: 23
Rule of 5 violations (Lipinski): 4
SMILES: CCCCC/C=C/C=C/[C@H](C/C=C/C=C/C(=O)O[C@H]1[C@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H](CO)O[C@H]([C@@H]1O)c1c(O)cc(cc1CO)O)O
InChi: 1S/C43H62O21/c1-3-4-5-6-7-8-10-13-24(48)14-11-9-12-15-30(51)62-40-37(57)39(31-23(18-44)16-25(49)17-26(31)50)59-28(20-46)38(40)63-43-41(35(55)33(53)29(61-43)21-58-22(2)47)64-42-36(56)34(54)32(52)27(19-45)60-42/h7-13,15-17,24,27-29,32-46,48-50,52-57H,3-6,14,18-21H2,1-2H3/b8-7+,11-9+,13-10+,15-12+/t24-,27-,28-,29-,32+,33+,34+,35+,36-,37+,38-,39+,40-,41-,42+,43+/m1/s1
InChiKey: DUKVJRYMPRFSOI-RAUPIIQASA-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
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0057	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0187	0.0375	0.1832
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0769	0.2049	0.2049
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0187	0.0375	0.0375
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.3532	1	1
Giardia lamblia	Rrm3p helicase	0.3532	1	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.3532	1	1
Entamoeba histolytica	DNA repair and recombination protein, putative	0.3532	1	1
Onchocerca volvulus	Equilibrative nucleoside transporter, putative homolog	0.0187	0.0375	0.5
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0187	0.0375	0.0375
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.3532	1	1
Echinococcus multilocularis	equilibrative nucleoside transporter 3	0.0187	0.0375	0.0375
Entamoeba histolytica	hypothetical protein, conserved	0.3532	1	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.3532	1	1
Brugia malayi	hypothetical protein	0.0187	0.0375	1
Loa Loa (eye worm)	hypothetical protein	0.0769	0.2049	1
Echinococcus granulosus	biogenic amine 5HT receptor	0.0769	0.2049	0.2049
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0187	0.0375	0.0375
Echinococcus multilocularis	equilibrative nucleoside transporter 3	0.0155	0.0282	0.0282
Schistosoma mansoni	hypothetical protein	0.3532	1	1
Echinococcus multilocularis	serotonin receptor	0.0769	0.2049	0.2049
Onchocerca volvulus	Equilibrative nucleoside transporter, putative homolog	0.0187	0.0375	0.5
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.3532	1	1
Loa Loa (eye worm)	hypothetical protein	0.0187	0.0375	0.1832
Giardia lamblia	Hypothetical protein	0.0187	0.0375	0.0375
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.3532	1	1
Loa Loa (eye worm)	hypothetical protein	0.0187	0.0375	0.1832
Echinococcus multilocularis	equilibrative nucleoside transporter protein	0.0187	0.0375	0.0375
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.3532	1	1
Echinococcus granulosus	equilibrative nucleoside transporter	0.0187	0.0375	0.0375
Brugia malayi	Nucleoside transporter family protein	0.0187	0.0375	1
Loa Loa (eye worm)	hypothetical protein	0.0769	0.2049	1
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.3532	1	1
Trichomonas vaginalis	equilibrative nucleoside transporter, putative	0.0187	0.0375	0.0375
Echinococcus multilocularis	serotonin receptor	0.0769	0.2049	0.2049
Echinococcus granulosus	equilibrative nucleoside transporter 3	0.0187	0.0375	0.0375
Trichomonas vaginalis	conserved hypothetical protein	0.3532	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (ATCC 10231) in the presence of serum	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (ATCC 10231) in the absence of serum.	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (579a) in the presence of serum	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (579a) in the absence of serum.	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (CCH 442) in the presence of serum	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (CCH 442) in the absence of serum.	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (ATCC 38247) in the presence of serum	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (ATCC 38247) in the absence of serum.	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (ATCC 62376) in the presence of serum	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (ATCC 62376) in the absence of serum.	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (ATCC 10231) in the presence of serum	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (ATCC 10231) in the absence of serum.	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (579a) in the presence of serum	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (579a) in the absence of serum.	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (CCH 442) in the presence of serum	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (CCH 442) in the absence of serum.	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (ATCC 38247) in the presence of serum	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (ATCC 38247) in the absence of serum.	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (ATCC 62376) in the presence of serum	ChEMBL.	No reference
MIC (functional)	> 100 ug ml-1	Minimum inhibitory concentration against Candida albicans (ATCC 62376) in the absence of serum.	ChEMBL.	No reference

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

ChEMBL: CHEMBL351432

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 287479