TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 568.398 | Formula: C25H29IO7
H donors: 1 H acceptors: 2 LogP: 4.12 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: C=CCOC1C(O)C(COCc2ccccc2)OC(C1OC(=O)CC)Oc1ccc(cc1)I
InChi: 1S/C25H29IO7/c1-3-14-30-23-22(28)20(16-29-15-17-8-6-5-7-9-17)32-25(24(23)33-21(27)4-2)31-19-12-10-18(26)11-13-19/h3,5-13,20,22-25,28H,1,4,14-16H2,2H3
InChiKey: LAAJSIABOCKFOK-UHFFFAOYSA-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
Mycobacterium ulcerans	alpha-L-fucosidase	0.131	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0127	0.0339	0.0427
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0348	0.214	1
Echinococcus granulosus	aurora kinase A	0.0127	0.0339	0.0339
Loa Loa (eye worm)	AUR protein kinase	0.0127	0.0339	0.0587
Entamoeba histolytica	protein kinase, putative	0.0127	0.0339	0.5
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	0.131	1	1
Leishmania major	protein kinase, putative	0.0127	0.0339	0.5
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0127	0.0339	0.0339
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0348	0.214	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0097	0.0167
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0127	0.0339	0.5
Trypanosoma cruzi	aurora B kinase, putative	0.0127	0.0339	0.5
Schistosoma mansoni	alpha-l-fucosidase	0.0792	0.5771	1
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQI	0.0192	0.0868	0.5
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0153	0.0552	0.0957
Brugia malayi	serine/threonine-protein kinase 6	0.0127	0.0339	0.0587
Trichomonas vaginalis	conserved hypothetical protein	0.0192	0.0868	0.2937
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0127	0.0339	0.5
Schistosoma mansoni	protein kinase	0.0127	0.0339	0.0427
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0097	0.0097	0.0097
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0153	0.0552	0.0552
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0127	0.0339	0.5
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqI	0.0192	0.0868	0.5
Brugia malayi	serine/threonine protein kinase 6	0.0127	0.0339	0.0587
Schistosoma mansoni	alpha-glucosidase	0.0153	0.0552	0.0803
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0153	0.0552	0.0552
Echinococcus granulosus	lysosomal alpha glucosidase	0.0153	0.0552	0.0552
Brugia malayi	serine/threonine kinase 12	0.0127	0.0339	0.0587
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0097	0.0097	0.0097
Entamoeba histolytica	protein kinase, putative	0.0127	0.0339	0.5
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0097	0.0097	0.0097
Trypanosoma brucei	aurora B kinase	0.0127	0.0339	0.5
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0127	0.0339	0.0339
Echinococcus multilocularis	aurora kinase A	0.0127	0.0339	0.0339
Entamoeba histolytica	protein kinase , putative	0.0127	0.0339	0.5
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0192	0.0868	0.2937
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0127	0.0339	0.5
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0192	0.0868	0.2937
Schistosoma mansoni	alpha-glucosidase	0.0153	0.0552	0.0803
Loa Loa (eye worm)	alpha-L-fucosidase	0.0792	0.5771	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0153	0.0552	0.0957
Toxoplasma gondii	aurora kinase	0.0127	0.0339	1
Entamoeba histolytica	protein kinase domain containing protein	0.0127	0.0339	0.5
Giardia lamblia	Aurora kinase	0.0127	0.0339	1
Brugia malayi	Alpha-L-fucosidase family protein	0.0792	0.5771	1
Onchocerca volvulus		0.0153	0.0552	0.5
Loa Loa (eye worm)	AUR protein kinase	0.0127	0.0339	0.0587
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0097	0.0097	0.0097
Loa Loa (eye worm)	AUR protein kinase	0.0127	0.0339	0.0587
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0127	0.0339	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Apoptosis index (functional)	= 0.91	Apoptosis index was determined against human glioblastoma LNZ308 cells at concentration of 11 microM after total exposure time of 15 hours	ChEMBL.	12904064
Apoptosis index (functional)	= 3.67	Apoptosis index was determined against human glioblastoma LN18 cells at concentration of 11 microM after total exposure time of 15 hours	ChEMBL.	12904064
Efficacy index (functional)	= 0.09	Efficacy index was evaluated as ratio of inhibition of DNA synthesis (3HT incorporation) to inhibition of growth(MTT) for human glioblastoma LN18 cells at 11.3 uM concentration	ChEMBL.	12904064
Efficacy index (functional)	= 0.34	Efficacy index was evaluated as ratio of inhibition of DNA synthesis (3HT incorporation) to inhibition of growth(MTT) for human glioblastoma LNZ308 cells at 22.5 uM concentration	ChEMBL.	12904064
Efficacy index (functional)	= 0.58	Efficacy index was evaluated as ratio of inhibition of DNA synthesis (3HT incorporation) to inhibition of growth(MTT) for human glioblastoma LN18 cells at 22.5 uM concentration	ChEMBL.	12904064
Efficacy index (functional)	= 0.62	Efficacy index was evaluated as ratio of apoptosis index to MTT reduction for human glioblastoma LNZ308 cells at 4.5 uM concentration	ChEMBL.	12904064
Efficacy index (functional)	= 0.7	Efficacy index was evaluated as ratio of apoptosis index to MTT reduction for human glioblastoma LNZ308 cells at 11.3 uM concentration	ChEMBL.	12904064
Efficacy index (functional)	= 0.93	Efficacy index was evaluated as ratio of apoptosis index to MTT reduction for human glioblastoma LN18 cells at 0 uM concentration	ChEMBL.	12904064
Efficacy index (functional)	= 0.95	Efficacy index was evaluated as ratio of apoptosis index to MTT reduction for human glioblastoma LNZ308 cells at 0 uM concentration	ChEMBL.	12904064
Efficacy index (functional)	= 1.92	Efficacy index was evaluated as ratio of apoptosis index to MTT reduction for human glioblastoma LN18 cells at 4.5 uM concentration	ChEMBL.	12904064
Efficacy index (functional)	= 2.04	Efficacy index was evaluated as ratio of inhibition of DNA synthesis (3HT incorporation) to inhibition of growth(MTT) for human glioblastoma LNZ308 cells at 11.3 uM concentration	ChEMBL.	12904064
Efficacy index (functional)	= 2.32	Efficacy index was evaluated as ratio of apoptosis index to MTT reduction for human glioblastoma LNZ308 cells at 22.5 uM concentration	ChEMBL.	12904064
Efficacy index (functional)	= 4.85	Efficacy index was evaluated as ratio of apoptosis index to MTT reduction for human glioblastoma LN18 cells at 11.3 uM concentration	ChEMBL.	12904064
Efficacy index (functional)	= 5.65	Efficacy index was evaluated as ratio of inhibition of DNA synthesis (3HT incorporation) to inhibition of growth(MTT) for human glioblastoma LNZ308 cells at 4.3 uM concentration	ChEMBL.	12904064
Efficacy index (functional)	= 6.23	Efficacy index was evaluated as ratio of inhibition of DNA synthesis (3HT incorporation) to inhibition of growth(MTT) for human glioblastoma LN18 cells at 4.5 uM concentration	ChEMBL.	12904064
Efficacy index (functional)	= 8.3	Efficacy index was evaluated as ratio of apoptosis index to MTT reduction for human glioblastoma LN18 cells at 22.5 uM concentration	ChEMBL.	12904064
Efficacy index (functional)	= 9.79	Efficacy index was evaluated as ratio of inhibition of DNA synthesis (3HT incorporation) to inhibition of growth(MTT) for human glioblastoma LNZ308 cells at 0 uM concentration	ChEMBL.	12904064
Efficacy index (functional)	= 16.25	Efficacy index was evaluated as ratio of inhibition of DNA synthesis (3HT incorporation) to inhibition of growth(MTT) for human glioblastoma LN18 cells at 0 uM concentration	ChEMBL.	12904064
IC50 (functional)	= 11.5 uM	Glycomer activity determined as growth inhibition of human glioblastoma LN18 cells	ChEMBL.	12904064
IC50 (functional)	= 17.5 uM	Glycomer activity determined as growth inhibition of human glioblastoma LNZ308 cells	ChEMBL.	12904064

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: 297565

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 210701