TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 392.298 | Formula: C14H21N2O9P
H donors: 2 H acceptors: 5 LogP: -1.66 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)CP(=O)(OCC1OC(CC1O)n1ccc(=O)[nH]c1=O)OC
InChi: 1S/C14H21N2O9P/c1-3-23-13(19)8-26(21,22-2)24-7-10-9(17)6-12(25-10)16-5-4-11(18)15-14(16)20/h4-5,9-10,12,17H,3,6-8H2,1-2H3,(H,15,18,20)
InChiKey: IKIBBWZWLJUUOH-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
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0057	0.2626	0.2626
Schistosoma mansoni	rab6-interacting	0.002	0.0531	0.0531
Entamoeba histolytica	hypothetical protein, conserved	0.0057	0.2626	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0055	0.253	0.253
Schistosoma mansoni	hypothetical protein	0.0188	1	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0018	0.0407	0.0407
Echinococcus multilocularis	RUN	0.002	0.0531	0.0531
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0013	0.0052
Plasmodium vivax	multidomain scavenger receptor, putative	0.002	0.0531	1
Brugia malayi	Bloom's syndrome protein homolog	0.0021	0.0583	0.2302
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0407	0.0407
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0057	0.2626	1
Treponema pallidum	ATP-dependent DNA helicase	0.0011	0.0013	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.1548	0.6112
Loa Loa (eye worm)	hypothetical protein	0.002	0.0531	0.2096
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0583	0.2182
Schistosoma mansoni	hypothetical protein	0.0018	0.0405	0.0405
Schistosoma mansoni	rab6-interacting	0.002	0.0531	0.0531
Schistosoma mansoni	lipoxygenase	0.0055	0.253	0.253
Schistosoma mansoni	hypothetical protein	0.0188	1	1
Schistosoma mansoni	hypothetical protein	0.002	0.0531	0.0531
Echinococcus granulosus	RUN	0.002	0.0531	0.0531
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0018	0.0407	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0531	0.2096
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0018	0.0407	0.0407
Brugia malayi	Doublecortin family protein	0.002	0.0531	0.2096
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0018	0.0407	0.1507
Brugia malayi	hypothetical protein	0.002	0.0531	0.2096
Schistosoma mansoni	DNA helicase recq5	0.0021	0.0583	0.0583
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0021	0.0583	0.0583
Schistosoma mansoni	hypothetical protein	0.0057	0.2626	0.2626
Brugia malayi	Isocitrate dehydrogenase	0.0018	0.0407	0.1606
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0405	0.0405
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0018	0.0407	0.0407
Toxoplasma gondii	isocitrate dehydrogenase	0.0018	0.0407	0.6908
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0057	0.2626	1
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0021	0.0583	0.0583
Echinococcus multilocularis	Polycystic kidney disease protein	0.002	0.0531	0.0531
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.2533	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0405	0.0405
Giardia lamblia	Rrm3p helicase	0.0057	0.2626	1
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0057	0.2626	1
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0057	0.2626	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.002	0.0531	0.0531
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0021	0.0583	0.0583
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0021	0.0583	1
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0018	0.0407	0.7605
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0583	0.2302
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0583	1
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0583	0.0794
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2533	1
Schistosoma mansoni	lipoxygenase	0.002	0.0531	0.0531
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0583	0.0794
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0407	0.0407
Schistosoma mansoni	DNA helicase recq1	0.0021	0.0583	0.0583
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0055	0.253	0.253
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0405	0.16
Loa Loa (eye worm)	doublecortin family protein	0.002	0.0531	0.2096
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0013	0.0052
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0018	0.0407	0.0407
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0018	0.0407	0.1606
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0583	0.2302
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.2626	1
Onchocerca volvulus		0.002	0.0531	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0405	0.16
Schistosoma mansoni	blooms syndrome DNA helicase	0.0011	0.0013	0.0013
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0405	0.0405
Schistosoma mansoni	hypothetical protein	0.0018	0.0405	0.0405
Schistosoma mansoni	hypothetical protein	0.0038	0.1548	0.1548
Schistosoma mansoni	loxhd1	0.002	0.0531	0.0531
Schistosoma mansoni	hypothetical protein	0.0018	0.0405	0.0405
Onchocerca volvulus		0.002	0.0531	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0057	0.2626	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0057	0.2626	1
Loa Loa (eye worm)	RecQ helicase	0.0021	0.0583	0.2302
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0405	0.16
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0405	0.0405
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1548	0.6112
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.2533	1
Echinococcus granulosus	GPCR family 2	0.0018	0.0405	0.0405
Schistosoma mansoni	hypothetical protein	0.0018	0.0405	0.0405
Echinococcus granulosus	Polycystic kidney disease protein	0.002	0.0531	0.0531
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0583	1
Echinococcus granulosus	bloom syndrome protein	0.0021	0.0583	0.0583
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0405	0.0405
Brugia malayi	isocitrate dehydrogenase	0.0018	0.0407	0.1606
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0018	0.0407	0.1507
Echinococcus granulosus	ATP dependent DNA helicase PIF1	0.0057	0.2626	0.2626
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0021	0.0583	0.2302
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0057	0.2626	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0018	0.0407	0.6908
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0021	0.0583	0.0583
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0057	0.2626	1
Entamoeba histolytica	recQ family helicase, putative	0.0021	0.0583	0.2182
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0405	0.16
Schistosoma mansoni	polycystin 1-related	0.002	0.0531	0.0531
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0531	0.0531
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0407	0.0407
Echinococcus multilocularis	geminin	0.0188	1	1
Plasmodium falciparum	LCCL domain-containing protein	0.002	0.0531	0.7036
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0531	0.0531
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.2533	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0583	0.2302
Brugia malayi	hypothetical protein	0.002	0.0531	0.2096
Echinococcus multilocularis	lipoxygenase domain containing protein	0.002	0.0531	0.0531
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0583	1
Echinococcus multilocularis	bloom syndrome protein	0.0021	0.0583	0.0583

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	0 uM	Minimum inhibitory concentration causing 25%inhibition of cytopathic effect induced by Herpes simplex virus(HSV) -1 (thymidine kinase deficient) in vero cells; Not tested	ChEMBL.	2842506
MIC (functional)	0 uM	Minimum inhibitory concentration causing 25% inhibition of cytopathic effect induced by Herpes simplex virus(HSV) -1 (thymidine kinase deficient) in HEp-2 cells; Not tested	ChEMBL.	2842506
MIC (functional)	0 uM	Minimum inhibitory concentration causing 25% inhibition cytopathic effect induced by Herpes simplex virus(HSV) -2 (thymidine kinase deficient) in vero cells; Not tested	ChEMBL.	2842506
MIC (functional)	0 uM	Minimum inhibitory concentration causing 25% inhibition of cytopathic effect induced by Herpes simplex virus(HSV) -2 (thymidine kinase deficient) in HEp-2 cells; Not tested	ChEMBL.	2842506
MIC (functional)	> 255 uM	Minimum inhibitory concentration causing 25% inhibition of cytopathic effect induced by Herpes simplex virus-1 (Brand) in vero cells	ChEMBL.	2842506
MIC (functional)	> 255 uM	Minimum inhibitory concentration causing 25% inhibition cytopathic effect induced by Herpes simplex virus-1 (Brand) in HEp-2 cells	ChEMBL.	2842506
MIC (functional)	> 255 uM	Minimum inhibitory concentration causing 25% inhibition of cytopathic effect induced by herpes simplex virus (HSV)-1 (K979) in vero cells.	ChEMBL.	2842506
MIC (functional)	> 255 uM	Minimum inhibitory concentration causing 25% inhibition of cytopathic effect induced by Herpes simplex virus-1 (K979) in HEp-2 cells	ChEMBL.	2842506
MTC (functional)	>= 842 uM	Minimum cytotoxic concentration causing toxic effects on uninfected cells in rabbit	ChEMBL.	2842506

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: 181250

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 78794