TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 457.436 | Formula: C15H28N3O9PS
H donors: 7 H acceptors: 9 LogP: -4.53 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: CC[C@H]([C@@H](C(=O)N[C@H](C(=O)O)CC(=O)O)NC(=O)[C@H]([C@@H](CCP(=O)(O)O)N)S)C
InChi: 1S/C15H28N3O9PS/c1-3-7(2)11(13(21)17-9(15(23)24)6-10(19)20)18-14(22)12(29)8(16)4-5-28(25,26)27/h7-9,11-12,29H,3-6,16H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)(H2,25,26,27)/t7-,8-,9+,11+,12+/m1/s1
InChiKey: XBHDLYFGHVKBTL-FBHFSLSBSA-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

Species	Target name	Source	Bibliographic reference
Sus scrofa	Aminopeptidase N	Starlite/ChEMBL	References
Homo sapiens	glutamyl aminopeptidase (aminopeptidase A)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Peptidase family M1 containing protein	Get druggable targets OG5_127217	All targets in OG5_127217
Echinococcus multilocularis	aminopeptidase N	Get druggable targets OG5_127217	All targets in OG5_127217
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127217	All targets in OG5_127217
Onchocerca volvulus		Get druggable targets OG5_127217	All targets in OG5_127217
Loa Loa (eye worm)	peptidase family M1 containing protein	Get druggable targets OG5_127217	All targets in OG5_127217
Schistosoma japonicum	ko:K01256 membrane alanyl aminopeptidase [EC3.4.11.2], putative	Get druggable targets OG5_127217	All targets in OG5_127217
Echinococcus granulosus	aminopeptidase N	Get druggable targets OG5_127217	All targets in OG5_127217
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127217	All targets in OG5_127217

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	puromycin sensitive aminopeptidase	Aminopeptidase N	963 aa	981 aa	29.2 %
Onchocerca volvulus		Aminopeptidase N	963 aa	893 aa	32.0 %
Echinococcus granulosus	puromycin sensitive aminopeptidase	Aminopeptidase N	963 aa	975 aa	29.1 %
Echinococcus granulosus	puromycin sensitive aminopeptidase	glutamyl aminopeptidase (aminopeptidase A)	957 aa	968 aa	27.9 %
Echinococcus multilocularis	puromycin sensitive aminopeptidase	Aminopeptidase N	963 aa	981 aa	28.8 %
Echinococcus multilocularis	puromycin sensitive aminopeptidase	Aminopeptidase N	963 aa	988 aa	28.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	notch	0.0079	0.0127	0.0631
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0084	0.0203	0.5
Echinococcus granulosus	Tolloid protein 1	0.0207	0.2018	0.5204
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0084	0.0203	0.5
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0233	0.0233
Echinococcus granulosus	delta-like protein 1	0.0079	0.0127	0.0328
Echinococcus multilocularis	neurogenic locus protein delta	0.0079	0.0127	0.0328
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0114	0.0642	0.3182
Echinococcus granulosus	protein jagged 2	0.0079	0.0127	0.0328
Schistosoma mansoni	septate junction protein	0.0079	0.0127	0.0631
Schistosoma mansoni	notch	0.0079	0.0127	0.0631
Echinococcus multilocularis	neurogenic locus protein delta	0.0079	0.0127	0.0328
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0207	0.2018	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Echinococcus multilocularis	neurogenic locus notch protein	0.0079	0.0127	0.0328
Brugia malayi	Delta serrate ligand family protein	0.0079	0.0127	0.0127
Brugia malayi	Peptidase family M13 containing protein	0.0114	0.0642	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Echinococcus granulosus	protein jagged 1	0.0079	0.0127	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0207	0.2018	0.2018
Schistosoma mansoni	hypothetical protein	0.0079	0.0127	0.0631
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0084	0.0203	0.5
Brugia malayi	Calcium binding EGF domain containing protein	0.0079	0.0127	0.0127
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.0203	0.0525
Brugia malayi	Calcium binding EGF domain containing protein	0.0079	0.0127	0.0127
Loa Loa (eye worm)	hypothetical protein	0.0207	0.2018	0.2018
Brugia malayi	Cadherin domain containing protein	0.0079	0.0127	0.0127
Brugia malayi	hypothetical protein	0.0084	0.0203	0.0203
Brugia malayi	EGF-like domain containing protein	0.0079	0.0127	0.0127
Schistosoma mansoni	hypothetical protein	0.0079	0.0127	0.0631
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0207	0.2018	0.2018
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0079	0.0127	0.0127
Echinococcus multilocularis	laminin	0.0207	0.2018	0.5204
Brugia malayi	MH2 domain containing protein	0.0133	0.0919	0.0919
Brugia malayi	GCC2 and GCC3 family protein	0.0079	0.0127	0.0127
Onchocerca volvulus		0.0084	0.0203	0.0249
Schistosoma mansoni	laminin gamma-3 chain	0.0079	0.0127	0.0631
Trypanosoma brucei	Aminopeptidase M1, putative	0.0084	0.0203	0.5
Echinococcus multilocularis	neurogenic locus notch protein	0.0079	0.0127	0.0328
Echinococcus granulosus	neural cadherin	0.0079	0.0127	0.0328
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0084	0.0203	0.0525
Echinococcus granulosus	neurogenic locus notch protein 4	0.0079	0.0127	0.0328
Brugia malayi	Muscle positioning protein 4	0.0079	0.0127	0.0127
Echinococcus granulosus	neurogenic locus protein delta	0.0079	0.0127	0.0328
Schistosoma mansoni	notch	0.0079	0.0127	0.0631
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0203	0.0203
Echinococcus granulosus	endothelin converting enzyme 1	0.0114	0.0642	0.1656
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Loa Loa (eye worm)	hypothetical protein	0.0207	0.2018	0.2018
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0079	0.0127	0.0328
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0079	0.0127	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0233	0.0233
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0207	0.2018	1
Schistosoma mansoni	hypothetical protein	0.0079	0.0127	0.0631
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0084	0.0203	0.1008
Giardia lamblia	High cysteine protein	0.0079	0.0127	0.5
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0084	0.0203	0.0525
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0084	0.0203	0.0525
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0084	0.0203	0.0525
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0233	0.0233
Echinococcus granulosus	protein jagged 1	0.0079	0.0127	0.0328
Brugia malayi	EGF-like domain containing protein	0.0079	0.0127	0.0127
Loa Loa (eye worm)	MH2 domain-containing protein	0.0133	0.0919	0.0919
Loa Loa (eye worm)	Notch2	0.0079	0.0127	0.0127
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0084	0.0203	0.5
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0233	0.0233
Echinococcus granulosus	slit 2 protein	0.0079	0.0127	0.0328
Brugia malayi	EGF-like domain containing protein	0.0079	0.0127	0.0127
Onchocerca volvulus		0.0286	0.3182	1
Loa Loa (eye worm)	hypothetical protein	0.0207	0.2018	0.2018
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Brugia malayi	EGF-like domain containing protein	0.0079	0.0127	0.0127
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0079	0.0127	0.0631
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0084	0.0203	0.0203
Echinococcus multilocularis	protein jagged 1	0.0079	0.0127	0.0328
Echinococcus granulosus	fibropellin Ia	0.0079	0.0127	0.0328
Echinococcus multilocularis	endothelin converting enzyme 1	0.0114	0.0642	0.1656
Brugia malayi	Peptidase family M1 containing protein	0.0084	0.0203	0.0203
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0207	0.2018	1
Mycobacterium leprae	probable zinc metalloprotease	0.0114	0.0642	0.5
Brugia malayi	Fibulin-1 precursor	0.0207	0.2018	0.2018
Echinococcus granulosus	neurogenic locus notch protein	0.0079	0.0127	0.0328
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0114	0.0642	0.5
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0203	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0749	1	1
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0084	0.0203	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0642	0.0642
Schistosoma mansoni	notch	0.0079	0.0127	0.0631
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0207	0.2018	0.2018
Toxoplasma gondii	peptidase family M13 protein	0.0114	0.0642	0.2723
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0203	0.0203
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0207	0.2018	0.2018
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.0203	0.0525
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.0203	0.0525
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0084	0.0203	0.5
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.0203	0.0525
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0203	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Echinococcus granulosus	notch	0.0079	0.0127	0.0328
Loa Loa (eye worm)	notch protein	0.0079	0.0127	0.0127
Echinococcus granulosus	aminopeptidase N	0.0286	0.3182	0.8204
Schistosoma mansoni	slit	0.0079	0.0127	0.0631
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Loa Loa (eye worm)	transcription factor SMAD2	0.0133	0.0919	0.0919
Echinococcus multilocularis	protein jagged 2	0.0079	0.0127	0.0328
Echinococcus multilocularis	slit 2 protein	0.0079	0.0127	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Echinococcus multilocularis	notch	0.0079	0.0127	0.0328
Schistosoma mansoni	hypothetical protein	0.0079	0.0127	0.0631
Loa Loa (eye worm)	aminopeptidase N	0.0084	0.0203	0.0203
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0084	0.0203	0.5
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0084	0.0203	0.0525
Brugia malayi	Calcium binding EGF domain containing protein	0.0079	0.0127	0.0127
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0642	0.0642
Trypanosoma brucei	Aminopeptidase M1, putative	0.0084	0.0203	0.5
Echinococcus multilocularis	Tolloid protein 1	0.0207	0.2018	0.5204
Brugia malayi	EGF-like domain containing protein	0.0079	0.0127	0.0127
Echinococcus multilocularis	fibropellin Ia	0.0079	0.0127	0.0328
Mycobacterium ulcerans	zinc metalloprotease	0.0114	0.0642	1
Echinococcus granulosus	tumor protein p63	0.0334	0.3879	1
Brugia malayi	EGF-like domain containing protein	0.0079	0.0127	0.0127
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0122	0.0766	0.3795
Brugia malayi	Calcium binding EGF domain containing protein	0.0207	0.2018	0.2018
Loa Loa (eye worm)	hypothetical protein	0.0202	0.194	0.194
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Brugia malayi	EGF-like domain containing protein	0.0079	0.0127	0.0127
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.0203	0.0525
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0084	0.0203	0.5
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0114	0.0642	0.0642
Brugia malayi	Peptidase family M1 containing protein	0.0286	0.3182	0.3182
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0642	0.0642
Schistosoma mansoni	hypothetical protein	0.0079	0.0127	0.0631
Schistosoma mansoni	egf-like domain protein	0.0207	0.2018	1
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0232	0.2377	0.2377
Brugia malayi	notch-like transmembrane receptor	0.0079	0.0127	0.0127
Echinococcus granulosus	neurogenic locus notch protein	0.0079	0.0127	0.0328
Echinococcus multilocularis	protein jagged 1	0.0079	0.0127	0.0328
Brugia malayi	Cadherin domain containing protein	0.0079	0.0127	0.0127
Schistosoma mansoni	notch	0.0079	0.0127	0.0631
Echinococcus multilocularis	aminopeptidase N	0.0286	0.3182	0.8204
Entamoeba histolytica	aminopeptidase, putative	0.0084	0.0203	0.5
Schistosoma mansoni	notch	0.0079	0.0127	0.0631
Loa Loa (eye worm)	hypothetical protein	0.0257	0.2745	0.2745
Echinococcus multilocularis	tumor protein p63	0.0334	0.3879	1
Echinococcus multilocularis	neural cadherin	0.0079	0.0127	0.0328
Schistosoma mansoni	hypothetical protein	0.0079	0.0127	0.0631
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Loa Loa (eye worm)	hypothetical protein	0.0207	0.2018	0.2018
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0233	0.0233
Schistosoma mansoni	cell polarity protein	0.0079	0.0127	0.0631
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Echinococcus granulosus	laminin	0.0207	0.2018	0.5204
Onchocerca volvulus	Arrow homolog	0.0207	0.2018	0.619
Echinococcus multilocularis	fibrillin 1	0.0207	0.2018	0.5204
Echinococcus granulosus	protein jagged 2	0.0079	0.0127	0.0328
Trypanosoma cruzi	aminopeptidase, putative	0.0084	0.0203	0.5
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0233	0.0233
Schistosoma mansoni	hypothetical protein	0.0079	0.0127	0.0631
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0127	0.0127
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0207	0.2018	0.2018

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 910 nM	Binding affinity against recombinant Aminopeptidase A	ChEMBL.	10602705
Ki (binding)	= 910 nM	Binding affinity against recombinant Aminopeptidase A	ChEMBL.	10602705
Ki (binding)	> 10000 nM	Binding affinity against aminopeptidase N from pig kidney	ChEMBL.	10602705
Ki (binding)	> 10000 nM	Binding affinity against aminopeptidase N from pig kidney	ChEMBL.	10602705

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: CHEMBL149947

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 255486