TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 344.204 | Formula: C13H18BrN3O3
H donors: 4 H acceptors: 3 LogP: 2.2 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)[C@@H](NC(=O)Nc1ccccc1Br)CC(C)C
InChi: 1S/C13H18BrN3O3/c1-8(2)7-11(12(18)17-20)16-13(19)15-10-6-4-3-5-9(10)14/h3-6,8,11,20H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChiKey: UMAQQBGVOXNMKJ-NSHDSACASA-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
Homo sapiens	alanyl (membrane) aminopeptidase	Starlite/ChEMBL	References
Sus scrofa	Aminopeptidase N	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical 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
Onchocerca volvulus		Get druggable targets OG5_127217	All targets in OG5_127217
Echinococcus granulosus	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
Loa Loa (eye worm)	hypothetical protein	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
Echinococcus multilocularis	aminopeptidase N	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 %
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	988 aa	28.5 %
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	Aminopeptidase M1, putative	0.0084	0.0343	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0362	0.1646	0.1646
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0362	0.1646	0.1646
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.003	0.0087	0.3424
Onchocerca volvulus		0.0065	0.0252	0.153
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.0343	0.0343
Echinococcus multilocularis	para nitrobenzyl esterase	0.0362	0.1646	0.1646
Echinococcus granulosus	aminopeptidase N	0.0286	0.1289	0.1289
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0001	0.0001
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.003	0.0087	0.3424
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0084	0.0343	1
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0065	0.0252	0.0252
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0055	0.0204	0.0203
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.003	0.0087	0.3424
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0084	0.0343	0.208
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0065	0.0252	0.6465
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0001	0.0001
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0065	0.0252	0.0252
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0065	0.0252	1
Onchocerca volvulus		0.0153	0.0666	0.4046
Trypanosoma cruzi	aminopeptidase, putative	0.0084	0.0343	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0001	0.0001
Brugia malayi	amine oxidase, flavin-containing family protein	0.0065	0.0252	0.0252
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.003	0.0087	0.0087
Brugia malayi	Carboxylesterase family protein	0.0362	0.1646	0.1646
Brugia malayi	Peptidase family M1 containing protein	0.0084	0.0343	0.0342
Loa Loa (eye worm)	carboxylesterase	0.2145	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0087	0.0087
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0065	0.0252	0.0252
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.003	0.0087	0.0086
Schistosoma mansoni	acetylcholinesterase	0.0362	0.1646	0.1646
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.003	0.0087	0.0087
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0011	0.0001	0.0001
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0084	0.0343	0.0343
Onchocerca volvulus		0.0362	0.1646	1
Loa Loa (eye worm)	hypothetical protein	0.0153	0.0666	0.0666
Plasmodium vivax	hypothetical protein, conserved	0.0065	0.0252	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0084	0.0343	0.0343
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0084	0.0343	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.0516	0.0516
Onchocerca volvulus		0.0362	0.1646	1
Echinococcus granulosus	acetylcholinesterase	0.2145	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0362	0.1646	0.4151
Loa Loa (eye worm)	acetylcholinesterase 1	0.2145	1	1
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0084	0.0343	0.0342
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0922	0.427	1
Leishmania major	UDP-galactopyranose mutase	0.0065	0.0252	0.7355
Loa Loa (eye worm)	hypothetical protein	0.003	0.0087	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0362	0.1646	0.1646
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0084	0.0343	1
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0065	0.0252	1
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0065	0.0252	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0001	0.0001
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0084	0.0343	0.208
Loa Loa (eye worm)	hypothetical protein	0.2145	1	1
Onchocerca volvulus		0.0362	0.1646	1
Loa Loa (eye worm)	hypothetical protein	0.0257	0.1151	0.1151
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0084	0.0343	0.0343
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0362	0.1646	0.1646
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0362	0.1646	0.1646
Toxoplasma gondii	aminopeptidase N, putative	0.003	0.0087	0.3424
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0065	0.0252	0.0252
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0362	0.1646	0.4151
Loa Loa (eye worm)	hypothetical protein	0.003	0.0087	0.0087
Brugia malayi	Carboxylesterase family protein	0.0362	0.1646	0.1646
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0001	0.0001
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0857	0.3966	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0252	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0204	0.0204
Onchocerca volvulus		0.0362	0.1646	1
Brugia malayi	MH2 domain containing protein	0.0121	0.0516	0.0515
Onchocerca volvulus		0.003	0.0087	0.0524
Brugia malayi	TATA binding protein associated factor	0.003	0.0087	0.0086
Brugia malayi	hypothetical protein	0.0084	0.0343	0.0342
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.0343	0.0343
Echinococcus granulosus	para nitrobenzyl esterase	0.0362	0.1646	0.1646
Brugia malayi	hypothetical protein	0.003	0.0087	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0362	0.1646	0.1646
Echinococcus multilocularis	carboxylesterase 5A	0.2145	1	1
Brugia malayi	Carboxylesterase family protein	0.0362	0.1646	0.1646
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0084	0.0343	0.0342
Mycobacterium ulcerans	carboxylesterase, LipT	0.0362	0.1646	0.3728
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.003	0.0087	0.0087
Toxoplasma gondii	aminopeptidase n, putative	0.003	0.0087	0.3424
Onchocerca volvulus		0.0286	0.1289	0.7831
Loa Loa (eye worm)	hypothetical protein	0.2145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0204	0.0204
Mycobacterium ulcerans	oxidoreductase	0.0065	0.0252	0.0396
Echinococcus multilocularis		0.0065	0.0252	0.0252
Onchocerca volvulus		0.0362	0.1646	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0252	0.0252
Schistosoma mansoni	amine oxidase	0.0065	0.0252	0.0252
Loa Loa (eye worm)	carboxylesterase	0.0362	0.1646	0.1646
Echinococcus granulosus	BC026374 protein S09 family	0.0362	0.1646	0.1646
Plasmodium vivax	hypothetical protein, conserved	0.0065	0.0252	1
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0065	0.0252	0.5
Echinococcus multilocularis	acetylcholinesterase	0.2145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0362	0.1646	0.1646
Plasmodium falciparum	protoporphyrinogen oxidase	0.0065	0.0252	1
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0065	0.0252	0.0252
Schistosoma mansoni	amine oxidase	0.0065	0.0252	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0362	0.1646	0.1646
Loa Loa (eye worm)	TATA binding protein associated factor	0.003	0.0087	0.0087
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0001	0.0001
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0362	0.1646	0.4151
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0252	0.0252
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.003	0.0087	0.2519
Mycobacterium ulcerans	dehydrogenase	0.0065	0.0252	0.0396
Brugia malayi	hypothetical protein	0.0153	0.0666	0.0666
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0232	0.1033	0.1033
Onchocerca volvulus		0.0084	0.0343	0.208
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0055	0.0204	0.4578
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0252	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0252	0.0252
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0065	0.0252	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0011	0.0001	0.0001
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0362	0.1646	0.1646
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0001	0.0001
Loa Loa (eye worm)	aminopeptidase N	0.0084	0.0343	0.0343
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0084	0.0343	1
Schistosoma mansoni	gliotactin	0.0362	0.1646	0.1646
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0001	0.0001
Brugia malayi	hypothetical protein	0.0065	0.0252	0.0252
Toxoplasma gondii	aminopeptidase N protein	0.003	0.0087	0.3424
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0001	0.0001
Echinococcus granulosus	neuroligin	0.0362	0.1646	0.1646
Loa Loa (eye worm)	multidrug resistance protein 3	0.0011	0.0001	0.0001
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0001	0.0001
Echinococcus multilocularis	neuroligin	0.0362	0.1646	0.1646
Echinococcus multilocularis	multidrug resistance protein 1	0.0011	0.0001	0.0001
Schistosoma mansoni	aminopeptidase A (M01 family)	0.003	0.0087	0.0086
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.0516	0.0516
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0001	0.0001
Entamoeba histolytica	aminopeptidase, putative	0.0084	0.0343	1
Brugia malayi	Carboxylesterase family protein	0.2145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0252	0.0252
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0001	0.0001
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0065	0.0252	1
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0084	0.0343	1
Echinococcus multilocularis	aminopeptidase N	0.0286	0.1289	0.1289
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.0343	0.0343
Loa Loa (eye worm)	carboxylesterase	0.0362	0.1646	0.1646
Echinococcus multilocularis	acetylcholinesterase	0.2145	1	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0362	0.1646	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0362	0.1646	0.1646
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0065	0.0252	1
Echinococcus granulosus	leukotriene A 4 hydrolase	0.003	0.0087	0.0087
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0362	0.1646	0.1646
Echinococcus granulosus	acetylcholinesterase	0.2145	1	1
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0065	0.0252	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0362	0.1646	0.1646
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0065	0.0252	0.0635
Toxoplasma gondii	histone lysine-specific demethylase	0.0065	0.0252	1
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0065	0.0252	1
Brugia malayi	Peptidase family M1 containing protein	0.003	0.0087	0.0086
Mycobacterium tuberculosis	Possible oxidoreductase	0.0065	0.0252	0.0635
Brugia malayi	Peptidase family M1 containing protein	0.0286	0.1289	0.1289
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.0343	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0895	0.0895
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.0343	0.0343
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0001	0.0001
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0065	0.0252	0.6465
Mycobacterium ulcerans	monoamine oxidase	0.0065	0.0252	0.0396
Trypanosoma brucei	Aminopeptidase M1, putative	0.0084	0.0343	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0362	0.1646	0.1646
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.003	0.0087	0.3424
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.003	0.0087	0.2519
Brugia malayi	SWIRM domain containing protein	0.0065	0.0252	0.0252
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.003	0.0087	0.0087
Mycobacterium ulcerans	aminopeptidase N PepN	0.0084	0.0343	0.0612
Loa Loa (eye worm)	hypothetical protein	0.0362	0.1646	0.1646
Echinococcus granulosus	carboxylesterase 5A	0.2145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0362	0.1646	0.1646
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.003	0.0087	0.0524
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0362	0.1646	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.2145	1	1
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0084	0.0343	0.0343
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0084	0.0343	0.0343
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0055	0.0204	0.0204
Brugia malayi	Carboxylesterase family protein	0.0362	0.1646	0.1646
Brugia malayi	hypothetical protein	0.0362	0.1646	0.1646
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.003	0.0087	0.0086
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0922	0.427	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.06 uM	Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis	ChEMBL.	23453219
IC50 (binding)	= 0.53 uM	Inhibition of aminopeptidase N in human ES2 cells using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis	ChEMBL.	23453219
IC50 (binding)	> 100 uM	Inhibition of HDAC1/HDAC3/HDAC5/HDAC8 in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC as substrate incubated for 5 mins prior to substrate measured after 30 mins by spectrophotometric analysis	ChEMBL.	23453219
IC50 (functional)	> 1000 uM	Antiproliferative activity against human U937 cells after 48 hrs by MTT assay	ChEMBL.	23453219

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: CHEMBL2332525

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 1734248