TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 353.305 | Formula: C13H24NO8P
H donors: 8 H acceptors: 8 LogP: -3.98 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: OP(=O)(O)O.OCCCC(NCC(c1ccc(c(c1)O)O)O)C
InChi: 1S/C13H21NO4.H3O4P/c1-9(3-2-6-15)14-8-13(18)10-4-5-11(16)12(17)7-10;1-5(2,3)4/h4-5,7,9,13-18H,2-3,6,8H2,1H3;(H3,1,2,3,4)
InChiKey: FCVUHNICZOBBQH-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
Schistosoma mansoni	lipoxygenase	0.0064	0.0877	0.0863
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0291	0.0291
Onchocerca volvulus	Huntingtin homolog	0.0141	0.293	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0059	0.0756	0.4744
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0041	0.0291	0.0276
Echinococcus granulosus	peptidase Clp S14 family	0.0059	0.0756	0.0742
Schistosoma mansoni	tar DNA-binding protein	0.0146	0.3058	0.3048
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0146	0.3058	0.3058
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0064	0.0877	0.0863
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0064	0.0877	0.0863
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0062	0.0825	0.0825
Loa Loa (eye worm)	calcium channel	0.0407	1	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0265	0.6211	1
Loa Loa (eye worm)	voltage-dependent calcium channel	0.0085	0.1455	0.1455
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0059	0.0756	0.0742
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0407	1	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.009	0.1578	1
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0407	1	1
Brugia malayi	follicle stimulating hormone receptor	0.0266	0.626	0.6254
Schistosoma mansoni	peptidase Clp (S14 family)	0.009	0.1578	0.1566
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0066	0.0943	0.0929
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0066	0.0943	0.0929
Mycobacterium leprae	conserved hypothetical protein	0.0041	0.0291	0.1768
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0066	0.0943	0.0929
Echinococcus multilocularis	voltage dependent calcium channel	0.0407	1	1
Loa Loa (eye worm)	hypothetical protein	0.0141	0.293	0.293
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0041	0.0291	0.0276
Loa Loa (eye worm)	RNA binding protein	0.0146	0.3058	0.3058
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0291	0.5
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1455	0.1455
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0066	0.0943	0.1101
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.009	0.1578	1
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0066	0.0943	0.0929
Loa Loa (eye worm)	hypothetical protein	0.009	0.1578	0.1578
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0588	0.0574
Brugia malayi	TAR-binding protein	0.0146	0.3058	0.3048
Echinococcus granulosus	voltage dependent L type calcium channel subunit\|voltage dependent calcium channel	0.0407	1	1
Trichomonas vaginalis	esterase, putative	0.0041	0.0291	0.5
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1182	0.1182
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0291	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0291	0.1768
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.009	0.1578	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0015	0.0015
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.009	0.1578	0.5
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0407	1	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.009	0.1578	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.009	0.1578	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0588	0.0574
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0066	0.0943	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0588	0.0574
Loa Loa (eye worm)	beta-lactamase	0.0041	0.0291	0.0291
Echinococcus granulosus	tar DNA binding protein	0.0146	0.3058	0.3048
Brugia malayi	beta-lactamase family protein	0.0041	0.0291	0.0276
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0291	0.0276
Schistosoma mansoni	voltage-gated cation channel	0.0407	1	1
Echinococcus multilocularis	tar DNA binding protein	0.0146	0.3058	0.3048
Brugia malayi	beta-lactamase	0.0041	0.0291	0.0276
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.009	0.1578	0.1566
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0041	0.0291	0.0291
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0059	0.0756	0.0786
Echinococcus granulosus	voltage dependent calcium channel	0.0085	0.1455	0.1442
Loa Loa (eye worm)	TAR-binding protein	0.0146	0.3058	0.3058
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.009	0.1578	0.1566
Echinococcus multilocularis	voltage dependent calcium channel	0.0407	1	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0015	0.0015
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0588	0.0588
Brugia malayi	beta-lactamase family protein	0.0041	0.0291	0.0276
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel\|voltage dependent L type calcium channel subu	0.0407	1	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0041	0.0291	0.0276
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0291	0.5
Schistosoma mansoni	high voltage-activated calcium channel Cav1	0.0407	1	1
Brugia malayi	Probable ClpP-like protease	0.009	0.1578	0.1566
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0141	0.293	0.293
Toxoplasma gondii	transporter, cation channel family protein	0.0085	0.1455	0.9212
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0291	0.5
Trypanosoma cruzi	Voltage-dependent calcium channel subunit, putative	0.0248	0.5767	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0291	0.0276
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.009	0.1578	0.5
Onchocerca volvulus	Huntingtin homolog	0.0141	0.293	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0588	0.0574
Mycobacterium leprae	Probable lipase LipE	0.0041	0.0291	0.1768
Onchocerca volvulus		0.0041	0.0291	0.0946
Schistosoma mansoni	high voltage-activated calcium channel Cav2A	0.0407	1	1
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0407	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0291	0.0291
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0588	0.0574
Toxoplasma gondii	hypothetical protein	0.0075	0.1182	0.7467
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.009	0.1578	1
Echinococcus granulosus	voltage dependent calcium channel	0.0407	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0291	0.0291
Brugia malayi	RNA binding protein	0.0146	0.3058	0.3048
Schistosoma mansoni	tar DNA-binding protein	0.0146	0.3058	0.3048
Brugia malayi	RNA recognition motif domain containing protein	0.0146	0.3058	0.3048
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0266	0.626	0.626
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0291	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0291	0.0291
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.009	0.1578	1
Trypanosoma brucei	Voltage-dependent calcium channel subunit, putative	0.0248	0.5767	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0059	0.0756	0.0786
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.009	0.1578	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0588	0.0574
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0173	0.3777	0.3767
Toxoplasma gondii	ABC1 family protein	0.0041	0.0291	0.1768
Schistosoma mansoni	tar DNA-binding protein	0.0146	0.3058	0.3048
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0291	0.0291
Onchocerca volvulus		0.0041	0.0291	0.0946
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0066	0.0943	0.5063
Schistosoma mansoni	tar DNA-binding protein	0.0146	0.3058	0.3048
Onchocerca volvulus		0.0041	0.0291	0.0946
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0291	0.0291
Loa Loa (eye worm)	hypothetical protein	0.0407	1	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1182	0.1182
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0066	0.0943	0.5063
Schistosoma mansoni	tar DNA-binding protein	0.0146	0.3058	0.3048
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0588	0.0574
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel alpha 1	0.0407	1	1
Brugia malayi	hypothetical protein	0.0141	0.293	0.292
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0588	0.0574
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.009	0.1578	0.5
Echinococcus multilocularis	sodium channel protein	0.0173	0.3777	0.3767

Activities

Activity type	Activity value	Assay description	Source	Reference
Relative potency (functional)	= 1.3	Relative potency was determined in vitro by measuring the accumulation of cyclic AMP in SV-49 mouse lymphoma cells relative to dl-isoproterenol	ChEMBL.	2859373

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

1 literature reference was collected for this gene.

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Detailed information for compound 273242