TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 309.361 | Formula: C15H23N3O4
H donors: 4 H acceptors: 3 LogP: 1.41 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)[C@@H](NC(=O)NCc1ccccc1OC)CC(C)C
InChi: 1S/C15H23N3O4/c1-10(2)8-12(14(19)18-21)17-15(20)16-9-11-6-4-5-7-13(11)22-3/h4-7,10,12,21H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChiKey: OCBWACJAYXFAFO-LBPRGKRZSA-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	alanyl (membrane) aminopeptidase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	aminopeptidase N	Get druggable targets OG5_127217	All targets in OG5_127217
Brugia malayi	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)	peptidase family M1 containing 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)	hypothetical protein	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 granulosus	puromycin sensitive aminopeptidase	Aminopeptidase N	963 aa	975 aa	29.1 %
Echinococcus multilocularis	puromycin sensitive aminopeptidase	Aminopeptidase N	963 aa	981 aa	28.8 %
Echinococcus granulosus	puromycin sensitive aminopeptidase	alanyl (membrane) aminopeptidase	967 aa	976 aa	28.8 %
Onchocerca volvulus		Aminopeptidase N	963 aa	893 aa	32.0 %
Echinococcus multilocularis	puromycin sensitive aminopeptidase	Aminopeptidase N	963 aa	981 aa	29.2 %
Echinococcus multilocularis	puromycin sensitive aminopeptidase	Aminopeptidase N	963 aa	988 aa	28.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0202	0.687	0.7713
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.003	0.0468	0.0332
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.003	0.0468	0.0332
Loa Loa (eye worm)	hypothetical protein	0.003	0.0468	0.0498
Trichomonas vaginalis	abcb9, putative	0.0044	0.0996	0.2599
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.003	0.0468	0.1388
Loa Loa (eye worm)	multidrug resistance protein 3	0.0044	0.0996	0.1092
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0044	0.0996	0.2599
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0044	0.0996	0.2599
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0044	0.0996	0.2599
Schistosoma mansoni	ABC transporter	0.0018	0.0026	0.0106
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0084	0.2498	1
Trichomonas vaginalis	abcb9, putative	0.0044	0.0996	0.2599
Trypanosoma brucei	Aminopeptidase M1, putative	0.0084	0.2498	1
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0044	0.0996	0.1092
Echinococcus multilocularis	multidrug resistance protein 1	0.0044	0.0996	0.0867
Echinococcus multilocularis	aminopeptidase N	0.0286	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0044	0.0996	0.2599
Entamoeba histolytica	aminopeptidase, putative	0.0084	0.2498	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0084	0.2498	0.239
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0044	0.0996	0.2599
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.003	0.0468	0.3827
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0044	0.0996	0.5
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0055	0.1397	0.1274
Echinococcus multilocularis	multidrug resistance protein 1	0.0031	0.0507	0.0371
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0044	0.0996	0.2599
Trypanosoma cruzi	aminopeptidase, putative	0.0084	0.2498	1
Echinococcus granulosus	multidrug resistance protein 1	0.0031	0.0507	0.0371
Trichomonas vaginalis	ABC transporter, putative	0.0044	0.0996	0.2599
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0044	0.0996	0.2599
Echinococcus granulosus	multidrug resistance protein 1	0.0044	0.0996	0.0867
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.003	0.0468	0.1388
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0996	0.1092
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0044	0.0996	0.0867
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.003	0.0468	0.1388
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.003	0.0468	0.3827
Trichomonas vaginalis	taga, putative	0.0044	0.0996	0.2599
Onchocerca volvulus		0.0084	0.2498	0.2129
Loa Loa (eye worm)	hypothetical protein	0.0257	0.89	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0044	0.0996	0.0867
Echinococcus granulosus	aminopeptidase N	0.0286	1	1
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0084	0.2498	1
Echinococcus granulosus	multidrug resistance protein 1	0.0031	0.0507	0.0371
Entamoeba histolytica	P-glycoprotein-2	0.0044	0.0996	0.3626
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0084	0.2498	0.239
Brugia malayi	TATA binding protein associated factor	0.003	0.0468	0.0443
Echinococcus granulosus	leukotriene A 4 hydrolase	0.003	0.0468	0.0332
Brugia malayi	Peptidase family M1 containing protein	0.0084	0.2498	0.2478
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0044	0.0996	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1397	0.1545
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0232	0.7971	0.8953
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0044	0.0996	0.2599
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0996	0.1092
Entamoeba histolytica	P-glycoprotein-2	0.0044	0.0996	0.3626
Schistosoma mansoni	multidrug resistance protein	0.0044	0.0996	0.3987
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.2498	0.239
Trichomonas vaginalis	ABC transporter, putative	0.0044	0.0996	0.2599
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0044	0.0996	0.0867
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0055	0.1397	0.533
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0084	0.2498	1
Schistosoma mansoni	multidrug resistance protein	0.0044	0.0996	0.3987
Onchocerca volvulus		0.0286	1	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.2498	0.239
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0044	0.0996	0.3626
Brugia malayi	hypothetical protein	0.003	0.0468	0.0443
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0044	0.0996	0.0867
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0044	0.0996	0.2599
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0084	0.2498	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0084	0.2498	0.239
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.003	0.0468	0.1875
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0084	0.2498	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.2498	0.239
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0044	0.0996	0.2599
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0044	0.0996	1
Trypanosoma cruzi	aminopeptidase, putative	0.003	0.0468	0.1388
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0031	0.0507	0.019
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0044	0.0996	0.0867
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0043	0.0969	0.084
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.003	0.0468	0.1388
Brugia malayi	hypothetical protein	0.0084	0.2498	0.2478
Echinococcus multilocularis	multidrug resistance protein 1	0.0044	0.0996	0.0867
Brugia malayi	ABC transporter family protein	0.0044	0.0996	0.0972
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0969	0.1062
Brugia malayi	Peptidase family M1 containing protein	0.003	0.0468	0.0443
Entamoeba histolytica	P-glycoprotein 5, putative	0.0044	0.0996	0.3626
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0084	0.2498	1
Mycobacterium ulcerans	aminopeptidase N PepN	0.003	0.0468	0.1388
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1397	0.1545
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.003	0.0468	0.0498
Echinococcus granulosus	multidrug resistance protein 1	0.0044	0.0996	0.0867
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.003	0.0468	0.1388
Giardia lamblia	ABC transporter	0.002	0.0115	0.5
Toxoplasma gondii	aminopeptidase N, putative	0.003	0.0468	0.3827
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.2498	0.239
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0044	0.0996	0.2599
Schistosoma mansoni	multidrug resistance protein	0.0044	0.0996	0.3987
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0044	0.0996	0.2599
Schistosoma mansoni	aminopeptidase A (M01 family)	0.003	0.0468	0.1875
Trichomonas vaginalis	abcb9, putative	0.0044	0.0996	0.2599
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0044	0.0996	0.2599
Trichomonas vaginalis	ABC transporter, putative	0.0044	0.0996	0.2599
Loa Loa (eye worm)	hypothetical protein	0.003	0.0468	0.0498
Echinococcus granulosus	multidrug resistance protein 1	0.0044	0.0996	0.0867
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.2498	0.239
Plasmodium falciparum	multidrug resistance protein 1	0.0044	0.0996	1
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.003	0.0468	0.1388
Trypanosoma brucei	Aminopeptidase M1, putative	0.0084	0.2498	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0044	0.0996	1
Mycobacterium ulcerans	aminopeptidase N PepN	0.0084	0.2498	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0084	0.2498	1
Plasmodium vivax	multidrug resistance protein 1, putative	0.0044	0.0996	1
Leishmania major	p-glycoprotein	0.0044	0.0996	0.3626
Brugia malayi	Cytochrome P450 family protein	0.0044	0.102	0.0996
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0044	0.0996	0.2599
Loa Loa (eye worm)	hypothetical protein	0.003	0.0468	0.0498
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0044	0.0996	0.2599
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0044	0.0996	0.2599
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0084	0.2498	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.003	0.0468	0.0332
Echinococcus multilocularis	ATP binding cassette sub family B	0.0043	0.0969	0.084
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0044	0.0996	0.2599
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0084	0.2498	0.239
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0044	0.0996	0.0867
Schistosoma mansoni	smdr2	0.0044	0.0996	0.3987
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0055	0.1397	0.5594
Trypanosoma brucei	aminopeptidase, putative	0.003	0.0468	0.1388
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.003	0.0468	0.1875
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0044	0.0996	0.2599
Entamoeba histolytica	P-glycoprotein-2, putative	0.0044	0.0996	0.3626
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.003	0.0468	0.3827
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0044	0.0996	0.0867
Onchocerca volvulus		0.0044	0.0996	0.0553
Trichomonas vaginalis	ABC transporter, putative	0.0044	0.0996	0.2599
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.003	0.0468	0.3827
Toxoplasma gondii	aminopeptidase n, putative	0.003	0.0468	0.3827
Brugia malayi	multidrug resistance protein 3	0.0044	0.0996	0.0972
Loa Loa (eye worm)	cytochrome P450 family protein	0.0044	0.102	0.112
Entamoeba histolytica	P-glycoprotein-5	0.0044	0.0996	0.3626
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0084	0.2498	0.239
Entamoeba histolytica	P-glycoprotein-1	0.0044	0.0996	0.3626
Entamoeba histolytica	P-glyco protein 6, putative	0.0044	0.0996	0.3626
Loa Loa (eye worm)	aminopeptidase N	0.0084	0.2498	0.2785
Toxoplasma gondii	aminopeptidase N protein	0.003	0.0468	0.3827
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0044	0.0996	0.2599
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0044	0.0996	0.0867
Loa Loa (eye worm)	TATA binding protein associated factor	0.003	0.0468	0.0498
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0044	0.0996	0.0867
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0084	0.2498	1
Schistosoma mansoni	ATP-binding cassette sub-family g2 (white protein) (abcg2)	0.0021	0.0141	0.0566
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0044	0.0996	0.2599
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0044	0.0996	0.2599
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0044	0.0996	0.2599

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.57 uM	Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis	ChEMBL.	24900417
IC50 (binding)	= 1.1 uM	Inhibition of APN in human ES2 cell surface assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis	ChEMBL.	24900417
IC50 (binding)	> 1000 uM	Inhibition of recombinant MMP-2 using succinylated gelatin as substrate incubated for 10 mins before addition of substrate measured after 60 mins by UV-Vis spectrophotometric analysis	ChEMBL.	24900417

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: CHEMBL2204949

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 1691219