TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 351.158 | Formula: C20H21N3O3
H donors: 1 H acceptors: 3 LogP: 2.74 Rotable bonds: 10
Rule of 5 violations (Lipinski): 0
SMILES: N#CCN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C
InChi: InChI=1S/C20H21N3O3/c1-23(13-12-21)19(24)18(14-16-8-4-2-5-9-16)22-20(25)26-15-17-10-6-3-7-11-17/h2-11,18H,13-15H2,1H3,(H,22,25)/t18-/m0/s1
InChiKey: QDUXICFEMNFMHH-SFHVURJKSA-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	cathepsin B		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Giardia lamblia	Cathepsin B precursor	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma mansoni	SmCB2 peptidase (C01 family)	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	Get druggable targets OG5_127800	All targets in OG5_127800
Leishmania braziliensis	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma brucei gambiense	cysteine peptidase C (CPC), putative,CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	Get druggable targets OG5_127800	All targets in OG5_127800
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127800	All targets in OG5_127800
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Neospora caninum	Cathepsin B-like protease (Precursor), related	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Leishmania infantum	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Leishmania donovani	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Leishmania mexicana	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma congolense	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Echinococcus multilocularis	cathepsin b	Get druggable targets OG5_127800	All targets in OG5_127800
Echinococcus multilocularis	cathepsin b	Get druggable targets OG5_127800	All targets in OG5_127800
Giardia lamblia	Cathepsin B precursor	Get druggable targets OG5_127800	All targets in OG5_127800
Echinococcus granulosus	cathepsin b	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	ko:K01363 cathepsin B [EC3.4.22.1], putative	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Giardia lamblia	Cathepsin B precursor	Get druggable targets OG5_127800	All targets in OG5_127800
Echinococcus granulosus	cathepsin b	Get druggable targets OG5_127800	All targets in OG5_127800
Toxoplasma gondii	cathepsin B	Get druggable targets OG5_127800	All targets in OG5_127800
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	Get druggable targets OG5_127800	All targets in OG5_127800
Brugia malayi	cathepsin B-like cysteine proteinase	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma brucei	cysteine peptidase C (CPC)	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	Get druggable targets OG5_127800	All targets in OG5_127800
Loa Loa (eye worm)	cathepsin B	Get druggable targets OG5_127800	All targets in OG5_127800
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	Get druggable targets OG5_127800	All targets in OG5_127800
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	Get druggable targets OG5_127800	All targets in OG5_127800

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	dipeptidyl aminopeptidase 1	cathepsin B	339 aa	368 aa	26.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2163	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2163	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.014	0.2163	1
Loa Loa (eye worm)	ctsf protein	0.014	0.2163	0.2026
Brugia malayi	Cathepsin L-like precursor	0.014	0.2163	0.255
Trypanosoma cruzi	cysteine peptidase, putative	0.014	0.2163	0.562
Echinococcus granulosus	cathepsin b	0.0191	0.385	0.385
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.0688	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2163	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0095	0.0688	0.0688
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2163	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.014	0.2163	0.2163
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2163	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0191	0.385	0.385
Echinococcus granulosus	cathepsin l cysteine peptidase	0.014	0.2163	0.2163
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0688	0.0526
Echinococcus multilocularis	cysteine protease	0.014	0.2163	0.2163
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2163	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2163	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.008	0.0172	0.0794
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2163	1
Loa Loa (eye worm)	hypothetical protein	0.0377	1	1
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0377	1	1
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0377	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2163	1
Leishmania major	cathepsin L-like protease	0.014	0.2163	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2163	1
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0377	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0095	0.0688	0.1788
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0191	0.385	0.385
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.008	0.0172	0.0446
Brugia malayi	cathepsin L-like precursor	0.0095	0.0688	0.0811
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2163	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2163	1
Brugia malayi	Cathepsin L-like precursor	0.014	0.2163	0.255
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.014	0.2163	1
Loa Loa (eye worm)	hypothetical protein	0.014	0.2163	0.2026
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2163	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.014	0.2163	0.2163
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2163	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2163	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0191	0.385	0.4538
Onchocerca volvulus		0.014	0.2163	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2163	1
Onchocerca volvulus		0.014	0.2163	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0191	0.385	0.385
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0688	0.0526
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2163	1
Onchocerca volvulus	Cathepsin L homolog	0.014	0.2163	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2163	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2163	1
Brugia malayi	Cathepsin L-like precursor	0.014	0.2163	0.255
Leishmania major	cathepsin L-like protease	0.014	0.2163	1
Echinococcus multilocularis	cysteine protease	0.014	0.2163	0.2163
Brugia malayi	Cathepsin L-like precursor	0.014	0.2163	0.255
Trypanosoma brucei	cysteine peptidase C (CPC)	0.008	0.0172	0.0794
Schistosoma mansoni	cathepsin F (C01 family)	0.014	0.2163	0.2163
Leishmania major	cathepsin L-like protease	0.014	0.2163	1
Onchocerca volvulus		0.014	0.2163	1
Brugia malayi	Cathepsin L-like precursor	0.0095	0.0688	0.0811
Brugia malayi	Cathepsin L-like precursor	0.0095	0.0688	0.0811
Trypanosoma cruzi	cysteine peptidase, putative	0.014	0.2163	0.562
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2163	1
Plasmodium vivax	vivapain-2	0.014	0.2163	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0095	0.0688	0.0811
Loa Loa (eye worm)	fibroinase	0.014	0.2163	0.2026
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.014	0.2163	1
Entamoeba histolytica	cysteine proteinase, putative	0.014	0.2163	1
Echinococcus granulosus	cathepsin l1	0.014	0.2163	0.2163
Leishmania major	cathepsin L-like protease	0.014	0.2163	1
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0377	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.014	0.2163	0.2163
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2163	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2163	1
Onchocerca volvulus		0.014	0.2163	1
Leishmania major	cysteine peptidase A (CPA)	0.014	0.2163	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.014	0.2163	0.2163
Trypanosoma cruzi	cruzipain precursor, putative	0.014	0.2163	0.562
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.014	0.2163	0.2163
Loa Loa (eye worm)	hypothetical protein	0.0191	0.385	0.3742
Entamoeba histolytica	cysteine proteinase, putative	0.014	0.2163	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.014	0.2163	0.2026
Brugia malayi	Cathepsin L-like precursor	0.014	0.2163	0.255
Leishmania major	cathepsin L-like protease	0.014	0.2163	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2163	1
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0331	0.8483	0.8483
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2163	1
Toxoplasma gondii	cathepsin CPL	0.014	0.2163	0.2026
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0331	0.8483	0.8483
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0377	1	1
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0377	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2163	1
Echinococcus multilocularis	cathepsin b	0.0191	0.385	0.385
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2163	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2163	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.0688	0.3182
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.014	0.2163	0.2026
Schistosoma mansoni	cathepsin F (C01 family)	0.014	0.2163	0.2163
Onchocerca volvulus		0.014	0.2163	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2163	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2163	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.014	0.2163	1
Leishmania major	cathepsin L-like protease	0.014	0.2163	1
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	0.0331	0.8483	0.8457
Onchocerca volvulus		0.014	0.2163	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2163	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2163	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0688	0.0526
Loa Loa (eye worm)	cysteine protease	0.014	0.2163	0.2026
Echinococcus multilocularis	cathepsin b	0.0191	0.385	0.385
Brugia malayi	Papain family cysteine protease containing protein	0.014	0.2163	0.255
Onchocerca volvulus	Cathepsin L homolog	0.014	0.2163	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.014	0.2163	1
Entamoeba histolytica	cysteine proteinase, putative	0.0095	0.0688	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2163	1
Brugia malayi	Cathepsin L-like precursor	0.014	0.2163	0.255
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2163	1
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0331	0.8483	1
Leishmania major	cathepsin L-like protease	0.014	0.2163	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.008	0.0172	0.0172
Leishmania major	cathepsin L-like protease	0.014	0.2163	1
Trypanosoma cruzi	cysteine peptidase, putative	0.014	0.2163	0.562
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0191	0.385	0.385
Entamoeba histolytica	cysteine protease, putative	0.014	0.2163	1
Plasmodium vivax	vivapain-2	0.014	0.2163	1
Onchocerca volvulus	Cathepsin F homolog	0.014	0.2163	1
Trypanosoma cruzi	cysteine peptidase, putative	0.014	0.2163	0.562
Echinococcus granulosus	cathepsin b	0.0191	0.385	0.385
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0191	0.385	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2163	1
Echinococcus granulosus	cathepsin l1	0.0095	0.0688	0.0688
Onchocerca volvulus		0.014	0.2163	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	> 0.33 uM	Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis	ChEMBL.	26985300

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: CHEMBL3806324

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 2201770