TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 442.458 | Formula: C24H26O8
H donors: 0 H acceptors: 4 LogP: 1.65 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COC[C@H]1OC(=O)c2c3[C@@]1(C)C1=C(C(=O)c3oc2)[C@H]2[C@@](C[C@H]1OC(=O)CC)(C)C(=O)CC2
InChi: 1S/C24H26O8/c1-5-16(26)31-13-8-23(2)12(6-7-14(23)25)17-19(13)24(3)15(10-29-4)32-22(28)11-9-30-21(18(11)24)20(17)27/h9,12-13,15H,5-8,10H2,1-4H3/t12-,13+,15+,23-,24-/m0/s1
InChiKey: REEQJUMLNUKAAU-XNBQUJKFSA-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
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0774	0.0642
Echinococcus granulosus	aldo keto reductase	0.0427	1	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0041	0.0531	0.0396
Giardia lamblia	Aldose reductase	0.0427	1	1
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0124	0.2557	0.2557
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0671	0.0671
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0025	0.014	0.014
Onchocerca volvulus		0.0427	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0025	0.014	0.014
Schistosoma mansoni	pol-related	0.0427	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0427	1	1
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0041	0.0531	0.0396
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0427	1	1
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0041	0.0531	0.0531
Schistosoma mansoni	hypothetical protein	0.0035	0.0378	0.0241
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0041	0.0531	0.0531
Echinococcus multilocularis	aldo keto reductase	0.0427	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0427	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0427	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0427	1	1
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0124	0.2557	0.2451
Trichomonas vaginalis	aldo/keto reductase, putative	0.0427	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0427	1	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0378	0.0378
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0427	1	1
Entamoeba histolytica	aldose reductase, putative	0.0427	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0427	1	1
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0041	0.0531	0.0396
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0427	1	1
Trypanosoma brucei	aldo/keto reductase, putative	0.0124	0.2557	0.2451
Echinococcus granulosus	aldo keto reductase	0.0427	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0124	0.2557	0.2451
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0774	0.0642
Toxoplasma gondii	aldose reductase, putative	0.0427	1	1
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0025	0.014	0.0088
Giardia lamblia	Aldose reductase	0.0427	1	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0124	0.2557	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0427	1	1
Mycobacterium ulcerans	oxidoreductase	0.0427	1	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0025	0.014	0.014
Trichomonas vaginalis	aldo-keto reductase, putative	0.0427	1	1
Loa Loa (eye worm)	oxidoreductase	0.0427	1	1
Schistosoma mansoni	aldo-keto reductase	0.0427	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0427	1	1
Plasmodium vivax	aldehyde reductase, putative	0.0124	0.2557	1
Echinococcus multilocularis	aldo keto reductase	0.0427	1	1
Echinococcus granulosus	aldo keto reductase	0.0427	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0025	0.014	0.014
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0427	1	1
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0025	0.014	0.014
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0427	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0671	0.0538
Loa Loa (eye worm)	oxidoreductase	0.0427	1	1
Onchocerca volvulus		0.0427	1	1
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0041	0.0531	0.0531
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0025	0.014	0.014
Trichomonas vaginalis	aldo/keto reductase, putative	0.0427	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0378	0.0241
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0124	0.2557	0.2451
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0124	0.2557	0.2557
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0025	0.014	0.014
Echinococcus granulosus	hypothetical protein	0.0427	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0427	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0427	1	1
Entamoeba histolytica	hypothetical protein	0.0025	0.014	0.014
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0427	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0124	0.2557	0.2557
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0427	1	1
Loa Loa (eye worm)	oxidoreductase	0.0427	1	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0124	0.2557	0.2557
Onchocerca volvulus		0.0427	1	1
Schistosoma mansoni	potassium channel beta	0.0124	0.2557	0.2451
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0427	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0427	1	1
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0124	0.2557	0.2517
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0671	0.0538
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0427	1	1
Echinococcus granulosus	aldehyde reductase	0.0303	0.6965	0.6922
Onchocerca volvulus		0.0427	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0303	0.6965	0.5922
Onchocerca volvulus		0.0427	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0124	0.2557	0.2451
Loa Loa (eye worm)	hypothetical protein	0.0025	0.014	0.014
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0427	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0671	0.0538
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0427	1	1
Loa Loa (eye worm)	oxidoreductase	0.0427	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0427	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0427	1	1
Entamoeba histolytica	aldose reductase, putative	0.0427	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0427	1	1
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0041	0.0531	0.0396
Trichomonas vaginalis	aldo-keto reductase, putative	0.0427	1	1
Echinococcus multilocularis	aldehyde reductase	0.0303	0.6965	0.6922
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0041	0.0531	0.0396
Entamoeba histolytica	aldose reductase, putative	0.0427	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0427	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0671	0.0538
Trichomonas vaginalis	aldo-keto reductase, putative	0.0427	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0427	1	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0124	0.2557	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0427	1	1
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0041	0.0531	0.0396
Trichomonas vaginalis	aldo-keto reductase, putative	0.0124	0.2557	0.2451
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0671	0.0538
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0671	0.0538
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0041	0.0531	0.0396
Trichomonas vaginalis	aldo-keto reductase, putative	0.0124	0.2557	0.2451
Mycobacterium tuberculosis	Probable oxidoreductase	0.0427	1	1
Echinococcus multilocularis	aldo keto reductase	0.0427	1	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0427	1	1
Trypanosoma brucei	prostaglandin f synthase	0.0427	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0774	0.0774
Trichomonas vaginalis	aldo-keto reductase, putative	0.0427	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0671	0.0538
Echinococcus granulosus	voltage gated potassium channel subunit	0.0124	0.2557	0.2451
Trypanosoma cruzi	aldo/keto reductase, putative	0.0427	1	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0025	0.014	0.014
Schistosoma mansoni	aldo-keto reductase	0.0427	1	1
Echinococcus multilocularis	aldo keto reductase	0.0427	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0427	1	1
Loa Loa (eye worm)	oxidoreductase	0.0427	1	1
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0025	0.014	0.0088
Leishmania major	aldo-keto reductase-like protein	0.0427	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0427	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0427	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0427	1	1
Toxoplasma gondii	aldo-keto reductase	0.0124	0.2557	0.2517
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0124	0.2557	0.2451
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0671	0.0538
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0427	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0427	1	1
Brugia malayi	NADH-dependent xylose reductase	0.0124	0.2557	0.2451
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0124	0.2557	0.2451
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0041	0.0531	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0427	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0427	1	1
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0041	0.0531	0.0531
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0774	0.0774
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0124	0.2557	0.2517
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0025	0.014	0.014
Plasmodium falciparum	aldehyde reductase, putative	0.0124	0.2557	1
Onchocerca volvulus		0.0427	1	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0025	0.014	0.014
Trypanosoma cruzi	aldo-keto reductase	0.0427	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0427	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0427	1	1
Leishmania major	aldo/keto reductase, putative,aldo/keto reductase family-like protein	0.0124	0.2557	0.2451
Leishmania major	prostaglandin f synthase, putative	0.0427	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0427	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
CT50 (functional)	= 0.2 ug ml-1	Cytotoxicity in rapidly proliferating CCRF-CEM cell lines after 72 hr exposure	ChEMBL.	8960564
CT50 (functional)	= 0.2 ug ml-1	Cytotoxicity in rapidly proliferating CCRF-CEM cell lines after 72 hr exposure	ChEMBL.	8960564
IC50 (binding)	= 0.6 ng ml-1	Inhibition of Phosphatidylinositol 3-kinase from bovine brain	ChEMBL.	8960564

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

PubChem: 10551179

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.

Detailed information for compound 254734