TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 342.284 | Formula: C14H19N2O6P
H donors: 1 H acceptors: 3 LogP: 1.9 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCOP(=O)(On1c(=O)[nH]c2c(c1=O)cccc2)OCCC
InChi: 1S/C14H19N2O6P/c1-3-9-20-23(19,21-10-4-2)22-16-13(17)11-7-5-6-8-12(11)15-14(16)18/h5-8H,3-4,9-10H2,1-2H3,(H,15,18)
InChiKey: LEXFPVGAIMDODU-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 granulosus	mitogen activated protein kinase	0.0168	1	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0168	1	1
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0026	0.0849	0.0658
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0017	0.0279	0.0279
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0026	0.0849	0.0658
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0279	0.0076
Echinococcus multilocularis	FTZ F1 alpha	0.0017	0.0279	0.0076
Echinococcus granulosus	mitogen activated protein kinase 3	0.0168	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0017	0.0279	0.0076
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0017	0.0279	0.0279
Brugia malayi	flavodoxin family protein	0.0026	0.0849	0.0658
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0017	0.0279	0.0076
Schistosoma mansoni	nuclear hormone receptor	0.0017	0.0279	0.0279
Chlamydia trachomatis	sulfite reductase	0.0016	0.0204	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0017	0.0279	0.0076
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0013	0.0013	0.0013
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0017	0.0279	0.0076
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0168	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0017	0.0279	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0279	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0279	0.0076
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0026	0.0849	0.0658
Echinococcus multilocularis	ecdysone induced protein 78C	0.0017	0.0279	0.0076
Plasmodium falciparum	nitric oxide synthase, putative	0.0026	0.0849	0.5
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0168	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0017	0.0279	0.0076
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0017	0.0279	0.0076
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0017	0.0279	0.0279
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0849	0.0658
Schistosoma mansoni	serine/threonine protein kinase	0.0168	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0017	0.0279	0.0279
Trichomonas vaginalis	CMGC family protein kinase	0.0168	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0017	0.0279	0.5
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0026	0.0849	0.0658
Echinococcus granulosus	ecdysone induced protein 78C	0.0017	0.0279	0.0076
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0017	0.0279	0.0279
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0017	0.0279	0.0076
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0017	0.0279	0.0076
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0017	0.0279	0.0279
Trichomonas vaginalis	CMGC family protein kinase	0.0168	1	1
Schistosoma mansoni	cytochrome P450 reductase	0.0026	0.0849	0.0849
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0017	0.0279	0.0076
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0017	0.0279	0.0076
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0017	0.0279	0.0076
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0017	0.0279	0.0076
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0168	1	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0168	1	1
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0026	0.0849	1
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0168	1	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0104	0.5902	0.5817
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0017	0.0279	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0279	0.0076
Giardia lamblia	Kinase, CMGC MAPK	0.0168	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0279	0.0076
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0017	0.0279	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0279	0.0076
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0168	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0017	0.0279	0.0076
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0017	0.0279	0.0076
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0017	0.0279	0.0076
Brugia malayi	photoreceptor-specific nuclear receptor	0.0017	0.0279	0.0076
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0017	0.0279	0.0279
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0168	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0017	0.0279	0.0076
Brugia malayi	nuclear hormone receptor	0.0017	0.0279	0.0076
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0026	0.0849	0.0658
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0017	0.0279	0.0076
Trichomonas vaginalis	sulfite reductase, putative	0.0026	0.0849	0.0205
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0017	0.0279	0.0076
Schistosoma mansoni	coup transcription factor	0.0017	0.0279	0.0279
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0016	0.0204	0.0204
Schistosoma mansoni	retinoic acid receptor RXR	0.0113	0.6491	0.6491
Echinococcus granulosus	FTZ F1 alpha	0.0017	0.0279	0.0076
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0017	0.0279	0.0076
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0017	0.0279	0.0076
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0017	0.0279	0.0076
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0017	0.0279	0.0076
Trichomonas vaginalis	CMGC family protein kinase	0.0168	1	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0168	1	1
Onchocerca volvulus		0.0017	0.0279	0.5
Brugia malayi	nuclear receptor NHR-88	0.0017	0.0279	0.0076
Trichomonas vaginalis	CMGC family protein kinase	0.0168	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0279	0.0076
Brugia malayi	Steroid receptor seven-up type 2	0.0017	0.0279	0.0076
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0017	0.0279	0.0076
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0168	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0113	0.6491	0.6418
Schistosoma mansoni	thyroid hormone receptor	0.0017	0.0279	0.0279
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0017	0.0279	0.0076
Brugia malayi	FAD binding domain containing protein	0.0026	0.0849	0.0658
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0017	0.0279	0.0076
Onchocerca volvulus	Bile acid receptor homolog	0.0017	0.0279	0.5
Trypanosoma brucei	protein kinase, putative	0.0168	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0017	0.0279	0.0076
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0017	0.0279	0.0076
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0017	0.0279	0.0279
Onchocerca volvulus	Protein ultraspiracle homolog	0.0017	0.0279	0.5
Brugia malayi	steroid hormone receptor	0.0017	0.0279	0.0076
Schistosoma mansoni	RAR-like nuclear receptor	0.0017	0.0279	0.0279
Brugia malayi	Nuclear hormone receptor-like 1	0.0017	0.0279	0.0076
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0017	0.0279	0.0076
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0168	1	1
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0026	0.0849	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0017	0.0279	0.0076
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0017	0.0279	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0279	0.0076
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0017	0.0279	0.0076
Brugia malayi	ecdysteroid receptor	0.0017	0.0279	0.0076
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0026	0.0849	0.0205
Leishmania major	p450 reductase, putative	0.0026	0.0849	0.0205

Activities

Activity type	Activity value	Assay description	Source	Reference
K obs / 1 (binding)	= 3160 M-1 s-1	The bimolecular rate constant Kobs/[I] of the compound to inhibit human leukocyte elastase (HLE) was determined	ChEMBL.	No reference
K obs / 1 (binding)	= 3160 M-1 s-1	The bimolecular rate constant Kobs/[I] of the compound to inhibit human leukocyte elastase (HLE) was determined	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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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Detailed information for compound 17468