TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 366.68 | Formula: C17H17BrClNO
H donors: 1 H acceptors: 1 LogP: 4.27 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: O=C1Cc2c(ccc(c2CCC1N)Br)c1ccccc1.Cl
InChi: 1S/C17H16BrNO.ClH/c18-15-8-6-12(11-4-2-1-3-5-11)14-10-17(20)16(19)9-7-13(14)15;/h1-6,8,16H,7,9-10,19H2;1H
InChiKey: VOSMOKNHAQQSQA-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

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
Onchocerca volvulus		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
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
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
Loa Loa (eye worm)	hypothetical 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 granulosus	puromycin sensitive aminopeptidase	alanyl (membrane) aminopeptidase	967 aa	976 aa	28.8 %
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 %
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	981 aa	28.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.122	0.1127
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.1379	0.1288
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0084	0.122	1
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0084	0.122	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0116	0.01
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0154	0.2635	0.4316
Schistosoma mansoni	hypothetical protein	0.0049	0.0492	0.0391
Loa Loa (eye worm)	hypothetical protein	0.0154	0.2635	0.4238
Schistosoma mansoni	tar DNA-binding protein	0.0317	0.5967	0.5924
Brugia malayi	hypothetical protein	0.0084	0.122	0.1902
Schistosoma mansoni	importin beta-1	0.003	0.0116	0.0011
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0084	0.122	0.1127
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0084	0.122	0.1127
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.1379	0.2173
Brugia malayi	TAR-binding protein	0.0317	0.5967	1
Schistosoma mansoni	tar DNA-binding protein	0.0317	0.5967	0.5924
Brugia malayi	RNA, U transporter 1	0.0086	0.1252	0.1956
Echinococcus granulosus	snurportin 1	0.0322	0.6075	0.6033
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0084	0.122	0.1127
Trypanosoma brucei	Aminopeptidase M1, putative	0.0084	0.122	1
Echinococcus granulosus	tar DNA binding protein	0.0317	0.5967	0.5924
Echinococcus granulosus	tumor protein p63	0.0354	0.6717	0.6682
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0084	0.122	1
Mycobacterium ulcerans	aminopeptidase N PepN	0.0084	0.122	1
Trypanosoma cruzi	aminopeptidase, putative	0.0084	0.122	1
Loa Loa (eye worm)	hypothetical protein	0.0202	0.3623	0.5893
Echinococcus multilocularis	aminopeptidase N	0.0286	0.5343	0.5293
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0616	0.0855
Toxoplasma gondii	HEAT repeat-containing protein	0.003	0.0116	1
Loa Loa (eye worm)	aminopeptidase N	0.0084	0.122	0.1868
Schistosoma mansoni	hypothetical protein	0.0105	0.1643	0.1554
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.003	0.0105	0.0863
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0084	0.122	0.1127
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0154	0.2635	0.4238
Onchocerca volvulus		0.0084	0.122	0.2129
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0055	0.0616	0.0516
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0116	0.01
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0084	0.122	0.1127
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0232	0.4228	0.6906
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0049	0.0492	0.0391
Schistosoma mansoni	tar DNA-binding protein	0.0317	0.5967	0.5924
Plasmodium vivax	importin-beta 2, putative	0.003	0.0116	1
Schistosoma mansoni	hypothetical protein	0.0049	0.0492	0.0391
Brugia malayi	MH2 domain containing protein	0.0252	0.4638	0.7733
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.003	0.0105	0.0863
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0084	0.122	0.1127
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0055	0.0616	0.0516
Schistosoma mansoni	cellular tumor antigen P53	0.0052	0.0557	0.0456
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.1379	0.1288
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.1379	0.1288
Echinococcus multilocularis	tumor protein p63	0.0354	0.6717	0.6682
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0084	0.122	0.1127
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.1379	0.2134
Plasmodium falciparum	importin beta, putative	0.003	0.0116	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0049	0.0492	0.0649
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.122	0.1127
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.003	0.0105	0.0863
Onchocerca volvulus		0.0286	0.5343	1
Brugia malayi	RNA recognition motif domain containing protein	0.0317	0.5967	1
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0084	0.122	1
Onchocerca volvulus		0.0052	0.0557	0.0862
Trypanosoma brucei	Aminopeptidase M1, putative	0.0084	0.122	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0492	0.0649
Loa Loa (eye worm)	hypothetical protein	0.003	0.0116	0.0019
Schistosoma mansoni	tar DNA-binding protein	0.0317	0.5967	0.5924
Echinococcus multilocularis	snurportin 1	0.0322	0.6075	0.6033
Brugia malayi	Latrophilin receptor protein 2	0.0049	0.0492	0.066
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0049	0.0492	0.0391
Echinococcus granulosus	importin subunit beta 1	0.003	0.0116	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0105	0.1643	0.2577
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.1379	0.1288
Schistosoma mansoni	hypothetical protein	0.0049	0.0492	0.0391
Loa Loa (eye worm)	RNA binding protein	0.0317	0.5967	0.982
Brugia malayi	Importin beta-1 subunit	0.003	0.0116	0.0019
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0084	0.122	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0105	0.1643	0.2624
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.1379	0.1288
Echinococcus multilocularis	geminin	0.0515	1	1
Schistosoma mansoni	hypothetical protein	0.0322	0.6075	0.6033
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0049	0.0492	0.0391
Echinococcus multilocularis	GPCR, family 2	0.0049	0.0492	0.0391
Schistosoma mansoni	hypothetical protein	0.0515	1	1
Schistosoma mansoni	hypothetical protein	0.0049	0.0492	0.0391
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0084	0.122	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0317	0.5967	0.982
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.122	0.1127
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0049	0.0492	0.0391
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0322	0.6075	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.1379	0.1288
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0557	0.0757
Loa Loa (eye worm)	MH2 domain-containing protein	0.0252	0.4638	0.7594
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.122	0.1127
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0084	0.122	1
Schistosoma mansoni	hypothetical protein	0.0515	1	1
Loa Loa (eye worm)	hypothetical protein	0.0257	0.4738	0.7761
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.003	0.0105	0.0863
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0049	0.0492	0.066
Echinococcus granulosus	GPCR family 2	0.0049	0.0492	0.0391
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0084	0.122	0.1127
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.003	0.0105	0.0863
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.003	0.0105	0.0863
Echinococcus granulosus	aminopeptidase N	0.0286	0.5343	0.5293
Schistosoma mansoni	tar DNA-binding protein	0.0317	0.5967	0.5924
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0055	0.0616	0.5046
Entamoeba histolytica	aminopeptidase, putative	0.0084	0.122	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0616	0.0855
Loa Loa (eye worm)	TAR-binding protein	0.0317	0.5967	0.982
Brugia malayi	Peptidase family M1 containing protein	0.0084	0.122	0.1902
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.003	0.0105	0.0863
Echinococcus multilocularis	tar DNA binding protein	0.0317	0.5967	0.5924
Echinococcus multilocularis	importin subunit beta 1	0.003	0.0116	0.0011
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0154	0.2635	0.4316
Loa Loa (eye worm)	transcription factor SMAD2	0.0252	0.4638	0.7594
Brugia malayi	Peptidase family M1 containing protein	0.0286	0.5343	0.8935
Brugia malayi	RNA binding protein	0.0317	0.5967	1
Trypanosoma cruzi	aminopeptidase, putative	0.003	0.0105	0.0863
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.1379	0.1288

Activities

Activity type	Activity value	Assay description	Source	Reference
Cmax (ADMET)	= 115 ng/ml	Cmax in nude mouse at 30 mg/kg, ip administered as single dose	ChEMBL.	25982416
Inhibition (binding)		Competitive inhibition of porcine kidney APN using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis	ChEMBL.	21843945
Ki (binding)	= 0.06 nM	Inhibition of human APN	ChEMBL.	25982416
Ki (binding)	= 0.00006 uM	Inhibition of porcine kidney APN using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis	ChEMBL.	21843945
Ki (binding)	= 39 uM	Inhibition of Aeromonas proteolytica aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis	ChEMBL.	21843945
Ki (binding)	= 70 uM	Inhibition of bovine kidney cytosolic leucine aminopeptidase using L-leucine-p-nitroanilide as substrate after 30 mins by Dixon plot analysis	ChEMBL.	21843945
PPB (ADMET)	= 99 %	Plasma protein binding in human	ChEMBL.	25982416

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: CHEMBL1821980

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 1037210