TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.422 | Formula: C14H28N8O6
H donors: 7 H acceptors: 6 LogP: -1.3 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: ONC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)N)CCCNC(=N)N[N+](=O)[O-]
InChi: 1S/C14H28N8O6/c1-8(2)6-9(15)12(24)18-7-11(23)19-10(13(25)21-26)4-3-5-17-14(16)20-22(27)28/h8-10,26H,3-7,15H2,1-2H3,(H,18,24)(H,19,23)(H,21,25)(H3,16,17,20)/t9-,10-/m0/s1
InChiKey: SZTDEGLEPPXNFT-UWVGGRQHSA-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
Loa Loa (eye worm)	RNA binding protein	0.0127	0.2543	1
Echinococcus multilocularis	geminin	0.0185	0.3838	0.8948
Echinococcus granulosus	tar DNA binding protein	0.0127	0.2543	0.593
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.1071	0.0649
Mycobacterium tuberculosis	Probable lipase LipE	0.0072	0.132	0.091
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.1071	0.6816
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.1071	0.6816
Mycobacterium tuberculosis	Probable esterase LipL	0.0072	0.132	0.091
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.1071	0.6816
Trichomonas vaginalis	D-aminoacylase, putative	0.0072	0.132	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1033	0.4059
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0311	0.1224
Mycobacterium ulcerans	beta-lactamase	0.0072	0.132	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.1071	0.2497
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.1071	0.6816
Echinococcus granulosus	lamin dm0	0.0027	0.0311	0.0726
Loa Loa (eye worm)	hypothetical protein	0.0072	0.132	0.5191
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0072	0.132	0.091
Mycobacterium tuberculosis	Conserved protein	0.0072	0.132	0.091
Trypanosoma cruzi	hypothetical protein, conserved	0.0072	0.132	1
Mycobacterium tuberculosis	Conserved protein	0.0072	0.132	0.091
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0538	0.035
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.1071	0.2497
Brugia malayi	TAR-binding protein	0.0127	0.2543	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.03	0.1181
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0872	0.3427
Mycobacterium ulcerans	hypothetical protein	0.0072	0.132	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0072	0.132	0.091
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.1071	0.6816
Loa Loa (eye worm)	TAR-binding protein	0.0127	0.2543	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.132	0.5191
Brugia malayi	RNA recognition motif domain containing protein	0.0127	0.2543	1
Brugia malayi	beta-lactamase family protein	0.0072	0.132	0.513
Echinococcus multilocularis	lamin dm0	0.0027	0.0311	0.0726
Onchocerca volvulus		0.0052	0.0872	0.5554
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0072	0.132	0.1561
Echinococcus granulosus	histone acetyltransferase MYST2	0.0059	0.1033	0.2407
Mycobacterium tuberculosis	Probable lipase LipD	0.0072	0.132	0.091
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0037	0.0538	0.5
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0059	0.1033	0.2407
Onchocerca volvulus		0.0072	0.132	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0072	0.132	0.5191
Echinococcus granulosus	geminin	0.0185	0.3838	0.8948
Schistosoma mansoni	sex comb on midleg homolog	0.0052	0.0872	0.0867
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0311	0.1112
Loa Loa (eye worm)	hypothetical protein	0.0072	0.132	0.5191
Trypanosoma cruzi	hypothetical protein, conserved	0.0072	0.132	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0032	0.0126
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0072	0.132	0.1561
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0538	0.035
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0059	0.1033	0.3984
Toxoplasma gondii	ABC1 family protein	0.0072	0.132	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0072	0.132	1
Brugia malayi	RNA binding protein	0.0127	0.2543	1
Brugia malayi	beta-lactamase	0.0072	0.132	0.513
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0072	0.132	0.3078
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.1071	0.1176
Leishmania major	hypothetical protein, conserved	0.0072	0.132	1
Brugia malayi	intermediate filament protein	0.0027	0.0311	0.1112
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.2543	0.3454
Onchocerca volvulus		0.0072	0.132	1
Loa Loa (eye worm)	mbt repeat family protein	0.0052	0.0872	0.3427
Schistosoma mansoni	hypothetical protein	0.0317	0.6774	1
Echinococcus multilocularis	musashi	0.0027	0.0311	0.0726
Schistosoma mansoni	sex comb on midleg homolog	0.0052	0.0872	0.0867
Schistosoma mansoni	hypothetical protein	0.0185	0.3838	0.5457
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0052	0.0872	0.0867
Mycobacterium leprae	conserved hypothetical protein	0.0072	0.132	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0311	0.1224
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0206	0.4289	1
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0052	0.0872	0.2032
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0059	0.1033	0.1116
Mycobacterium tuberculosis	Conserved protein	0.0072	0.132	0.091
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0311	0.1224
Brugia malayi	mbt repeat family protein	0.0052	0.0872	0.3343
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.2543	0.3454
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.2543	0.3454
Loa Loa (eye worm)	hypothetical protein	0.0072	0.132	0.5191
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0072	0.132	1
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0052	0.0872	0.5554
Echinococcus granulosus	intermediate filament protein	0.0027	0.0311	0.0726
Echinococcus granulosus	polycomb protein SCMH1	0.0052	0.0872	0.2032
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.2543	0.3454
Echinococcus granulosus	lamin	0.0027	0.0311	0.0726
Trypanosoma brucei	hypothetical protein, conserved	0.0072	0.132	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.132	0.5191
Mycobacterium ulcerans	lipase LipD	0.0072	0.132	1
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0059	0.1033	0.2407
Loa Loa (eye worm)	MBCTL1	0.0059	0.1033	0.4059
Mycobacterium leprae	Probable lipase LipE	0.0072	0.132	1
Brugia malayi	beta-lactamase family protein	0.0072	0.132	0.513
Loa Loa (eye worm)	inositol-1	0.0037	0.0538	0.2114
Echinococcus multilocularis	tar DNA binding protein	0.0127	0.2543	0.593
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.2543	0.3454
Echinococcus multilocularis	lamin	0.0027	0.0311	0.0726
Echinococcus granulosus	beta LACTamase domain containing family member	0.0072	0.132	0.3078
Trichomonas vaginalis	D-aminoacylase, putative	0.0072	0.132	1
Mycobacterium tuberculosis	Probable hydrolase	0.0072	0.132	0.091
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0127	0.2543	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0037	0.0538	0.5
Loa Loa (eye worm)	hypothetical protein	0.0072	0.132	0.5191
Schistosoma mansoni	hypothetical protein	0.0185	0.3838	0.5457
Mycobacterium ulcerans	esterase/lipase LipP	0.0072	0.132	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0052	0.0872	0.2032
Trichomonas vaginalis	esterase, putative	0.0072	0.132	1
Plasmodium vivax	hypothetical protein, conserved	0.0072	0.132	0.5
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0059	0.1033	0.2407
Loa Loa (eye worm)	beta-lactamase	0.0072	0.132	0.5191
Brugia malayi	Inositol-1	0.0037	0.0538	0.2014
Onchocerca volvulus		0.0072	0.132	1
Echinococcus granulosus	SAM and MBT domain containing protein	0.0052	0.0872	0.2032
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0072	0.132	0.513
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.1071	0.1176
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0206	0.4289	1
Echinococcus multilocularis	inositol monophosphatase 1	0.0037	0.0538	0.1254
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0072	0.132	0.091
Brugia malayi	mbt repeat family protein	0.0052	0.0872	0.3343
Trichomonas vaginalis	penicillin-binding protein, putative	0.0072	0.132	1
Echinococcus granulosus	inositol monophosphatase 1	0.0037	0.0538	0.1254
Trichomonas vaginalis	D-aminoacylase, putative	0.0072	0.132	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 226.2 uM	Inhibition of APN from pig kidney microsomes by spectrophotometry	ChEMBL.	19969464
IC50 (binding)	= 3630.2 uM	Inhibition of MMP2 by spectrophotometry	ChEMBL.	19969464

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: CHEMBL591675

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 1087354