TDR Targets

Basic information

Technical information

TDR Targets ID: 173949
Name: N-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-o xoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide
MW: 484.589 | Formula: C29H32N4O3
H donors: 3 H acceptors: 3 LogP: 3.36 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: NCc1ccc(c(c1)NC(=O)CN1CCCCC(C1=O)NC(=O)c1ccc(cc1)c1ccccc1)C
InChi: 1S/C29H32N4O3/c1-20-10-11-21(18-30)17-26(20)31-27(34)19-33-16-6-5-9-25(29(33)36)32-28(35)24-14-12-23(13-15-24)22-7-3-2-4-8-22/h2-4,7-8,10-15,17,25H,5-6,9,16,18-19,30H2,1H3,(H,31,34)(H,32,35)
InChiKey: BVTOALZLIBJPNB-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

N-[1-[2-[5-(aminomethyl)-2-methyl-anilino]-2-oxo-ethyl]-2-oxo-azepan-3-yl]-4-phenyl-benzamide
N-[1-[2-[5-(aminomethyl)-2-methylanilino]-2-oxoethyl]-2-oxo-3-azepanyl]-4-phenylbenzamide
N-[1-[2-[[5-(aminomethyl)-2-methyl-phenyl]amino]-2-oxo-ethyl]-2-oxo-azepan-3-yl]-4-phenyl-benzamide
N-[1-[2-[5-(aminomethyl)-2-methyl-anilino]-2-keto-ethyl]-2-keto-azepan-3-yl]-4-phenyl-benzamide
N-[1-[2-[[5-(aminomethyl)-2-methylphenyl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-phenylbenzamide
N-[1-[2-[[5-(aminomethyl)-2-methylphenyl]amino]-2-oxoethyl]-2-oxo-3-azepanyl]-4-phenylbenzamide
N-[1-[2-[[5-(aminomethyl)-2-methyl-phenyl]amino]-2-keto-ethyl]-2-keto-azepan-3-yl]-4-phenyl-benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tryptase alpha/beta 1		References
Homo sapiens	plasminogen activator, urokinase	Starlite/ChEMBL	References
Homo sapiens	plasminogen	Starlite/ChEMBL	References
Homo sapiens	tryptase gamma 1		References
Homo sapiens	coagulation factor II (thrombin)	Starlite/ChEMBL	References
Homo sapiens	coagulation factor X	Starlite/ChEMBL	References
Homo sapiens	protease, serine, 1 (trypsin 1)	Starlite/ChEMBL	References
Homo sapiens	plasminogen activator, tissue	Starlite/ChEMBL	References
Homo sapiens	protein C (inactivator of coagulation factors Va and VIIIa)	Starlite/ChEMBL	References
Homo sapiens	tryptase delta 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K01346 pancreatic elastase II [EC3.4.21.71], putative	Get druggable targets OG5_136757	All targets in OG5_136757
Echinococcus granulosus	Mastin	Get druggable targets OG5_136757	All targets in OG5_136757
Echinococcus multilocularis	glycoprotein Antigen 5	Get druggable targets OG5_136757	All targets in OG5_136757
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Echinococcus granulosus	enteropeptidase	Get druggable targets OG5_136757	All targets in OG5_136757
Echinococcus multilocularis	enteropeptidase	Get druggable targets OG5_136757	All targets in OG5_136757
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Echinococcus multilocularis	Mastin	Get druggable targets OG5_136757	All targets in OG5_136757
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Brugia malayi	Trypsin family protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Echinococcus granulosus	glycoprotein Antigen 5	Get druggable targets OG5_136757	All targets in OG5_136757
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_136757	All targets in OG5_136757

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Trypsin family protein	protease, serine, 1 (trypsin 1)	247 aa	287 aa	21.6 %
Brugia malayi	Trypsin family protein	tryptase delta 1	242 aa	204 aa	30.9 %
Echinococcus granulosus	Mastin	tryptase gamma 1	321 aa	334 aa	26.9 %
Echinococcus granulosus	Mastin	plasminogen activator, urokinase	414 aa	340 aa	24.4 %
Brugia malayi	Trypsin family protein	tryptase alpha/beta 1	275 aa	288 aa	25.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	TK/FER protein kinase	0.0136	0.5244	0.5244
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0136	0.5244	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0136	0.5244	1
Loa Loa (eye worm)	SRC-1	0.0136	0.5244	0.5244
Loa Loa (eye worm)	TK/FER protein kinase	0.0136	0.5244	0.5244
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0136	0.5244	1
Brugia malayi	hypothetical protein	0.0136	0.5244	0.5244
Echinococcus granulosus	c src tyrosine kinase	0.0136	0.5244	1
Brugia malayi	SRC-1	0.0136	0.5244	0.5244
Echinococcus granulosus	tyrosine kinase	0.0136	0.5244	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0136	0.5244	1
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0136	0.5244	0.5
Onchocerca volvulus		0.0164	1	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0136	0.5244	1
Loa Loa (eye worm)	TK protein kinase	0.0136	0.5244	0.5244
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0136	0.5244	1
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0136	0.5244	0.5244
Onchocerca volvulus		0.0136	0.5244	0.5244
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0136	0.5244	1
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0136	0.5244	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0136	0.5244	1
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0136	0.5244	1
Schistosoma mansoni	tyrosine kinase	0.0136	0.5244	0.5244
Brugia malayi	Protein kinase domain containing protein	0.0136	0.5244	0.5244
Brugia malayi	Protein kinase domain containing protein	0.0136	0.5244	0.5244
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0136	0.5244	1
Echinococcus granulosus	tyrosine kinase	0.0136	0.5244	1
Schistosoma mansoni	tyrosine kinase	0.0136	0.5244	0.5244
Echinococcus multilocularis	tyrosine protein kinase shark	0.0136	0.5244	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0136	0.5244	0.5244
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0136	0.5244	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0136	0.5244	0.5244
Loa Loa (eye worm)	TK/FER protein kinase	0.0136	0.5244	0.5244
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0136	0.5244	1
Onchocerca volvulus		0.0136	0.5244	0.5244
Loa Loa (eye worm)	TK/FER protein kinase	0.0136	0.5244	0.5244
Brugia malayi	SH2 domain containing protein	0.0136	0.5244	0.5244
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0136	0.5244	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0136	0.5244	0.5244
Brugia malayi	Protein kinase domain containing protein	0.0161	0.9427	0.9427
Echinococcus granulosus	tyrosine protein kinase Blk	0.0136	0.5244	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0136	0.5244	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0136	0.5244	0.5244
Loa Loa (eye worm)	TK/FER protein kinase	0.0136	0.5244	0.5244
Brugia malayi	SH2 domain containing protein	0.0136	0.5244	0.5244
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0164	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0136	0.5244	1
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0105	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0136	0.5244	0.5244
Loa Loa (eye worm)	TK/ROR protein kinase	0.0161	0.9427	0.9427
Schistosoma mansoni	tyrosine kinase	0.0136	0.5244	0.5244
Brugia malayi	Protein kinase domain containing protein	0.0136	0.5244	0.5244
Schistosoma mansoni	tyrosine kinase	0.0136	0.5244	0.5244
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0136	0.5244	1
Echinococcus granulosus	tyrosine protein kinase shark	0.0136	0.5244	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0136	0.5244	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0164	1	1
Leishmania major	hypothetical protein, conserved	0.0105	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0136	0.5244	0.5244
Brugia malayi	Protein kinase domain containing protein	0.0136	0.5244	0.5244
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0136	0.5244	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.0136	0.5244	0.5244
Onchocerca volvulus		0.0136	0.5244	0.5244
Echinococcus multilocularis	tyrosine kinase	0.0136	0.5244	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0136	0.5244	0.5244
Loa Loa (eye worm)	hypothetical protein	0.0136	0.5244	0.5244
Brugia malayi	Protein kinase domain containing protein	0.0136	0.5244	0.5244
Toxoplasma gondii	kringle domain-containing protein	0.0105	0	0.5
Echinococcus multilocularis	c src tyrosine kinase	0.0136	0.5244	1
Onchocerca volvulus		0.0136	0.5244	0.5244
Schistosoma mansoni	tyrosine kinase	0.0136	0.5244	0.5244
Echinococcus granulosus	tyrosine protein kinase Srms	0.0136	0.5244	1
Brugia malayi	protein-tyrosine kinase	0.0136	0.5244	0.5244
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0136	0.5244	1
Onchocerca volvulus		0.0106	0.0299	0.0299
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0136	0.5244	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0136	0.5244	1
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0136	0.5244	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0136	0.5244	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0105	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0136	0.5244	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0136	0.5244	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0136	0.5244	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0136	0.5244	1
Onchocerca volvulus		0.0136	0.5244	0.5244
Loa Loa (eye worm)	hypothetical protein	0.0164	1	1
Onchocerca volvulus		0.0136	0.5244	0.5244
Plasmodium falciparum	cysteine repeat modular protein 1	0.0105	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 74 nM	Inhibition of human tryptase.	ChEMBL.	14698147
IC50 (binding)	= 74 nM	Inhibition of human tryptase.	ChEMBL.	14698147
IC50 (binding)	> 450 nM	Compound was tested for inhibition of human trypsin	ChEMBL.	14698147
IC50 (binding)	> 450 nM	Compound was tested for inhibition of human plasmin	ChEMBL.	14698147
IC50 (binding)	> 450 nM	Compound was tested for inhibition of human urokinase-type plasminogen activator	ChEMBL.	14698147
IC50 (binding)	> 450 nM	Compound was tested for inhibition of human tissue type plasminogen activator	ChEMBL.	14698147
IC50 (binding)	> 450 nM	Compound was tested for inhibition of human activated protein C (APC)	ChEMBL.	14698147
IC50 (binding)	> 450 nM	Compound was tested for inhibition of human alpha-thrombin (FIIa)	ChEMBL.	14698147
IC50 (binding)	> 450 nM	Compound was tested for inhibition of human Coagulation factor X	ChEMBL.	14698147
IC50 (binding)	> 450 nM	Compound was tested for inhibition of human trypsin	ChEMBL.	14698147
IC50 (binding)	> 450 nM	Compound was tested for inhibition of human plasmin	ChEMBL.	14698147
IC50 (binding)	> 450 nM	Compound was tested for inhibition of human urokinase-type plasminogen activator	ChEMBL.	14698147
IC50 (binding)	> 450 nM	Compound was tested for inhibition of human tissue type plasminogen activator	ChEMBL.	14698147
IC50 (binding)	> 450 nM	Compound was tested for inhibition of human activated protein C (APC)	ChEMBL.	14698147
IC50 (binding)	> 450 nM	Compound was tested for inhibition of human alpha-thrombin (FIIa)	ChEMBL.	14698147
IC50 (binding)	> 450 nM	Compound was tested for inhibition of human Coagulation factor X	ChEMBL.	14698147

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: CHEMBL104064
PubChem: 10116936

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 173949