TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 288.408 | Formula: C16H20N2OS
H donors: 1 H acceptors: 2 LogP: 3.33 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#CCNC(=O)C1CCCCC1CSc1ccccc1
InChi: 1S/C16H20N2OS/c17-10-11-18-16(19)15-9-5-4-6-13(15)12-20-14-7-2-1-3-8-14/h1-3,7-8,13,15H,4-6,9,11-12H2,(H,18,19)
InChiKey: BFAFBMJYAAHSML-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cathepsin B	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	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 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
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
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
Schistosoma japonicum	Cathepsin B-like cysteine proteinase precursor, putative	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
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	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
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
Schistosoma mansoni	SmCB2 peptidase (C01 family)	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
Brugia malayi	cathepsin B-like cysteine proteinase	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
Toxoplasma gondii	cathepsin B	Get druggable targets OG5_127800	All targets in OG5_127800
Echinococcus granulosus	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
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
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	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 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
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
Trypanosoma cruzi	cysteine peptidase C (CPC), 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 mansoni	cathepsin B-like 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
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 japonicum	Cathepsin B-like cysteine proteinase precursor, putative	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
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
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	ko:K01363 cathepsin B [EC3.4.22.1], 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
Plasmodium vivax	vivapain-2	0.0032	0.086	1
Brugia malayi	Cathepsin L-like precursor	0.0032	0.086	0.086
Onchocerca volvulus		0.0032	0.086	1
Plasmodium vivax	vivapain-2	0.0032	0.086	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0032	0.086	0.3201
Brugia malayi	Papain family cysteine protease containing protein	0.0032	0.086	0.086
Schistosoma mansoni	cathepsin F (C01 family)	0.0023	0.0274	0.0274
Trypanosoma cruzi	cysteine peptidase, putative	0.0032	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0032	0.086	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0032	0.086	0.3201
Entamoeba histolytica	cysteine protease, putative	0.0032	0.086	1
Onchocerca volvulus		0.0032	0.086	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.006	0.2688	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0274	0.1018
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0032	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.086	0.3201
Trypanosoma cruzi	cruzipain precursor, putative	0.0032	0.086	0.086
Onchocerca volvulus	Cathepsin F homolog	0.0032	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0032	0.086	0.3201
Entamoeba histolytica	cysteine proteinase, putative	0.0032	0.086	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.006	0.2688	0.2688
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0032	0.086	1
Brugia malayi	Cathepsin L-like precursor	0.0032	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.086	0.3201
Trypanosoma cruzi	cysteine peptidase, putative	0.0032	0.086	0.086
Echinococcus granulosus	cathepsin b	0.0171	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0023	0.0274	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.086	0.3201
Trypanosoma cruzi	cysteine peptidase, putative	0.0032	0.086	0.086
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0032	0.086	0.086
Loa Loa (eye worm)	cathepsin B	0.006	0.2688	0.2482
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0032	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.086	0.3201
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0032	0.086	0.086
Trypanosoma cruzi	cysteine peptidase, putative	0.0032	0.086	0.086
Echinococcus multilocularis	cathepsin L cysteine protease	0.0032	0.086	0.086
Schistosoma mansoni	cathepsin F (C01 family)	0.0032	0.086	0.086
Loa Loa (eye worm)	ctsf protein	0.0032	0.086	0.0603
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0023	0.0274	0.0274
Loa Loa (eye worm)	cysteine protease	0.0032	0.086	0.0603
Onchocerca volvulus		0.0032	0.086	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0032	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0032	0.086	0.3201
Echinococcus multilocularis	cysteine protease	0.0032	0.086	0.086
Brugia malayi	cathepsin L-like precursor	0.0023	0.0274	0.0274
Giardia lamblia	Cathepsin B precursor	0.006	0.2688	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.086	0.3201
Onchocerca volvulus		0.0032	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.086	0.3201
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.006	0.2688	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0032	0.086	0.086
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0032	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.006	0.2688	1
Loa Loa (eye worm)	fibroinase	0.0032	0.086	0.0603
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0171	1	1
Echinococcus multilocularis	cathepsin b	0.0171	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.086	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0171	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0171	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.086	0.3201
Echinococcus granulosus	cathepsin l1	0.0023	0.0274	0.0274
Echinococcus multilocularis	cathepsin b	0.0171	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.006	0.2688	0.2688
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0032	0.086	0.0603
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.086	0.3201
Onchocerca volvulus	Cathepsin L homolog	0.0032	0.086	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.086	0.3201
Entamoeba histolytica	cysteine proteinase, putative	0.0032	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.086	0.3201
Onchocerca volvulus		0.0032	0.086	1
Toxoplasma gondii	cathepsin B	0.006	0.2688	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0171	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0032	0.086	0.3201
Echinococcus granulosus	cathepsin b	0.0171	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0032	0.086	0.3201
Loa Loa (eye worm)	hypothetical protein	0.0171	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0032	0.086	0.3201
Loa Loa (eye worm)	hypothetical protein	0.0032	0.086	0.0603
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0032	0.086	0.3201
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0032	0.086	1
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0274	0.0274
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0032	0.086	0.0603
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0032	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0274	0.1018
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0032	0.086	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0171	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.086	0.3201
Onchocerca volvulus		0.0032	0.086	1
Giardia lamblia	Cathepsin B precursor	0.006	0.2688	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.0032	0.086	0.086
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0032	0.086	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0023	0.0274	0.0274
Onchocerca volvulus		0.0032	0.086	1
Brugia malayi	Cathepsin L-like precursor	0.0032	0.086	0.086
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0274	0.0274
Echinococcus granulosus	cathepsin l1	0.0032	0.086	0.086
Echinococcus multilocularis	cysteine protease	0.0032	0.086	0.086
Giardia lamblia	Cathepsin B precursor	0.006	0.2688	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0032	0.086	1
Brugia malayi	Cathepsin L-like precursor	0.0032	0.086	0.086
Brugia malayi	Cathepsin L-like precursor	0.0032	0.086	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0032	0.086	0.3201

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.3 uM	Inhibition of cathepsin B	ChEMBL.	22236250
IC50 (binding)	= 26 uM	Inhibition of cathepsin L	ChEMBL.	22236250

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: CHEMBL2037485

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 1667202