TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 350.368 | Formula: C20H18N2O4
H donors: 1 H acceptors: 3 LogP: 2.99 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)CCC(=O)Nc1cccc(c1)Oc1ccc2c(n1)cccc2
InChi: 1S/C20H18N2O4/c1-25-20(24)12-10-18(23)21-15-6-4-7-16(13-15)26-19-11-9-14-5-2-3-8-17(14)22-19/h2-9,11,13H,10,12H2,1H3,(H,21,23)
InChiKey: SMWXTGZZIKEKIC-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	fibroinase	0.0018	0.0415	0.0287
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0054	0.2165	0.7673
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0415	0.1918
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0415	0.1918
Schistosoma mansoni	cathepsin F (C01 family)	0.0018	0.0415	0.0415
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0415	0.1918
Trypanosoma cruzi	cruzipain precursor, putative	0.0068	0.2822	1
Echinococcus granulosus	cathepsin l1	0.0018	0.0415	0.0415
Loa Loa (eye worm)	cysteine protease	0.0018	0.0415	0.0287
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0018	0.0415	1
Onchocerca volvulus	Cathepsin F homolog	0.0018	0.0415	0.0287
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0415	0.1918
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0415	0.1918
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0415	0.0415
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0054	0.2165	0.7271
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0054	0.2165	0.7673
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0415	0.1918
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0415	0.1918
Echinococcus granulosus	mitogen activated protein kinase	0.0054	0.2165	0.2165
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0054	0.2165	1
Echinococcus multilocularis	cysteine protease	0.0018	0.0415	0.0415
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0415	0.0415
Trypanosoma cruzi	cysteine peptidase, putative	0.0068	0.2822	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0012	0.0132	0.061
Onchocerca volvulus		0.0018	0.0415	0.0287
Trypanosoma cruzi	cysteine peptidase, putative	0.0068	0.2822	1
Entamoeba histolytica	cysteine protease, putative	0.0018	0.0415	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0018	0.0415	0.1918
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0018	0.0415	0.0415
Echinococcus multilocularis	mitogen activated protein kinase	0.0054	0.2165	0.2165
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0415	0.1918
Leishmania major	cathepsin L-like protease	0.0068	0.2822	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0415	0.1918
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.2822	1
Entamoeba histolytica	cysteine proteinase, putative	0.0018	0.0415	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.2822	1
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.2165	1
Entamoeba histolytica	cysteine proteinase, putative	0.0012	0.0132	0.3182
Onchocerca volvulus		0.0018	0.0415	0.0287
Trypanosoma cruzi	cysteine peptidase, putative	0.0018	0.0415	0.1472
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0415	0.0415
Onchocerca volvulus		0.0018	0.0415	0.0287
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.2822	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0012	0.0132	0.061
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0415	0.1918
Brugia malayi	Papain family cysteine protease containing protein	0.0018	0.0415	0.0415
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0415	0.1918
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0018	0.0415	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0054	0.2165	0.7673
Echinococcus granulosus	cathepsin l1	0.0012	0.0132	0.0132
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.2822	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.2822	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0054	0.2165	0.7271
Onchocerca volvulus	Cathepsin L homolog	0.0018	0.0415	0.0287
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0415	0.1918
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0415	0.0415
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0415	0.1918
Giardia lamblia	Kinase, CMGC MAPK	0.0054	0.2165	0.5
Brugia malayi	MAP kinase sur-1	0.0054	0.2165	0.2165
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0415	0.1918
Echinococcus multilocularis	cathepsin L cysteine protease	0.0018	0.0415	0.0415
Entamoeba histolytica	cysteine proteinase, putative	0.0018	0.0415	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0018	0.0415	0.0415
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0415	0.1918
Leishmania major	cathepsin L-like protease	0.0068	0.2822	1
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.2165	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0018	0.0415	0.0287
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0415	0.1918
Onchocerca volvulus		0.0018	0.0415	0.0287
Plasmodium vivax	vivapain-2	0.0018	0.0415	1
Loa Loa (eye worm)	ctsf protein	0.0018	0.0415	0.0287
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0018	0.0415	0.1918
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0062	0.2538	0.8997
Trypanosoma brucei	protein kinase, putative	0.0054	0.2165	0.7673
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0415	0.1918
Brugia malayi	Cathepsin L-like precursor	0.0012	0.0132	0.0132
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.2822	1
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0054	0.2165	0.2165
Trypanosoma cruzi	major cysteine proteinase, putative	0.0053	0.2123	0.7525
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0415	0.1918
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.2822	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.2822	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0054	0.2165	0.7673
Schistosoma mansoni	serine/threonine protein kinase	0.0054	0.2165	0.2165
Echinococcus multilocularis	cathepsin L cysteine protease	0.0018	0.0415	0.0415
Trypanosoma cruzi	cysteine peptidase, putative	0.0068	0.2822	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0415	0.1918
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0415	0.1918
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0054	0.2165	0.7673
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.2822	1
Plasmodium vivax	vivapain-2	0.0018	0.0415	1
Onchocerca volvulus		0.0018	0.0415	0.0287
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0216	1	1
Echinococcus granulosus	vesicular acetylcholine transporter	0.0216	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0018	0.0415	0.0415
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0018	0.0415	0.0287
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.2822	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0012	0.0132	0.0132
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0054	0.2165	0.206
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0415	0.0415
Leishmania major	cathepsin L-like protease	0.0068	0.2822	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0018	0.0415	0.0415
Brugia malayi	Cathepsin L-like precursor	0.0012	0.0132	0.0132
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.2165	1
Onchocerca volvulus		0.0018	0.0415	0.0287
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0216	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0415	0.1918
Onchocerca volvulus	Cathepsin L homolog	0.0018	0.0415	0.0287
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0068	0.2822	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0018	0.0415	1
Schistosoma mansoni	vesicular acetylcholine transporter	0.0216	1	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.0054	0.2165	0.2165
Onchocerca volvulus		0.0018	0.0415	0.0287
Schistosoma mansoni	cathepsin F (C01 family)	0.0018	0.0415	0.0415
Brugia malayi	cathepsin L-like precursor	0.0012	0.0132	0.0132
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0216	1	1
Echinococcus multilocularis	cysteine protease	0.0018	0.0415	0.0415
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0415	0.1918
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0415	0.0415
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0415	0.0287
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0415	0.1918
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.2165	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0012	0.0132	0.0132

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 26 uM	Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro	ChEMBL.	3090264
IC50 (binding)	= 26 uM	Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro	ChEMBL.	3090264
Inhibition (functional)	= -55 %	Compound was evaluated in vivo for the percent inhibition of Ovalbumin-induced (OA) bronchospasm in guinea pig at dose of 50 mg/kg id	ChEMBL.	3090264
Inhibition (functional)	= 29 %	In vivo inhibition of LTD4-induced bronchospasm in guinea pig at dose of 50 mg/kg	ChEMBL.	3090264
Inhibition (functional)	= 29 %	In vivo inhibition of LTD4-induced bronchospasm in guinea pig at dose of 50 mg/kg	ChEMBL.	3090264

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: CHEMBL32560

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 46048