TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.414 | Formula: C20H24N2O7
H donors: 1 H acceptors: 4 LogP: 2.75 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCO/C(=C/1\C(=NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OCC)OCC)C)/O
InChi: 1S/C20H24N2O7/c1-5-27-18-17(20(24)29-7-3)16(13-9-8-10-14(11-13)22(25)26)15(12(4)21-18)19(23)28-6-2/h8-11,16,23H,5-7H2,1-4H3/b19-15+
InChiKey: DKLDVYLLFKKKTN-XDJHFCHBSA-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

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
Trypanosoma cruzi	cysteine peptidase, putative	0.02	0.1367	0.1367
Entamoeba histolytica	cysteine proteinase, putative	0.02	0.1367	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0118	0.0554	0.0554
Echinococcus multilocularis	cathepsin L cysteine protease	0.02	0.1367	0.1367
Trypanosoma cruzi	cysteine peptidase, putative	0.0118	0.0554	0.0554
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0105	0.0105
Brugia malayi	Papain family cysteine protease containing protein	0.0118	0.0554	0.0554
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0144	0.0813	0.0813
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1367	0.4419
Onchocerca volvulus		0.02	0.1367	1
Loa Loa (eye worm)	calpain family protein 1	0.0117	0.0543	0.0543
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0122	0.0595	0.0595
Brugia malayi	Papain family cysteine protease containing protein	0.02	0.1367	0.1367
Echinococcus multilocularis	cathepsin b	0.107	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1367	0.4419
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.107	1	1
Onchocerca volvulus		0.0073	0.0105	0.0766
Trypanosoma cruzi	cysteine peptidase, putative	0.02	0.1367	0.1367
Schistosoma mansoni	cathepsin F (C01 family)	0.02	0.1367	0.1367
Toxoplasma gondii	cathepsin CPL	0.02	0.1367	0.4419
Brugia malayi	Cathepsin L-like precursor	0.02	0.1367	0.1367
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.02	0.1367	0.4419
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0117	0.0543	0.0543
Trypanosoma cruzi	cysteine proteinase, putative	0.0118	0.0554	0.0554
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.02	0.1367	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0374	0.3093	0.3093
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0374	0.3093	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.02	0.1367	0.1367
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1367	0.4419
Entamoeba histolytica	cysteine protease, putative	0.0118	0.0554	0.4054
Entamoeba histolytica	cysteine proteinase 2	0.0118	0.0554	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0144	0.0813	0.2627
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0374	0.3093	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.0118	0.0554	0.4054
Plasmodium vivax	vivapain-2	0.02	0.1367	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1367	0.4419
Echinococcus multilocularis	calpain family protein 1, d	0.0086	0.0236	0.0236
Entamoeba histolytica	cysteine protease, putative	0.0118	0.0554	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.02	0.1367	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1367	0.4419
Entamoeba histolytica	cysteine proteinase, putative	0.0118	0.0554	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0374	0.3093	1
Giardia lamblia	Cathepsin B precursor	0.0374	0.3093	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1367	0.4419
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1367	0.4419
Plasmodium vivax	unspecified product	0.0118	0.0554	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1367	0.4419
Loa Loa (eye worm)	calpain family protein 1	0.0086	0.0236	0.0236
Loa Loa (eye worm)	hypothetical protein	0.02	0.1367	0.1367
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1367	0.4419
Echinococcus granulosus	cathepsin l1	0.02	0.1367	0.1367
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1367	0.4419
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.02	0.1367	0.3201
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.107	1	1
Echinococcus granulosus	cysteine protease	0.0118	0.0554	0.0554
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.02	0.1367	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1367	0.4419
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.02	0.1367	0.1367
Giardia lamblia	Cathepsin B precursor	0.0374	0.3093	1
Loa Loa (eye worm)	fibroinase	0.02	0.1367	0.1367
Brugia malayi	Cathepsin L-like precursor	0.02	0.1367	0.1367
Echinococcus multilocularis	cathepsin L	0.0118	0.0554	0.0554
Onchocerca volvulus	Cathepsin L homolog	0.02	0.1367	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.02	0.1367	0.1367
Onchocerca volvulus		0.02	0.1367	1
Echinococcus granulosus	cathepsin L	0.0118	0.0554	0.0554
Trypanosoma cruzi	cysteine protease, putative	0.0118	0.0554	0.0554
Brugia malayi	Papain family cysteine protease containing protein	0.0118	0.0554	0.0554
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1367	0.4419
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.0554	0.1791
Onchocerca volvulus	Cathepsin L homolog	0.02	0.1367	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0118	0.0554	0.0554
Echinococcus granulosus	cathepsin b	0.107	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1367	0.4419
Schistosoma mansoni	cathepsin F (C01 family)	0.02	0.1367	0.1367
Plasmodium vivax	vivapain-3	0.0118	0.0554	0.4054
Onchocerca volvulus		0.02	0.1367	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.02	0.1367	1
Echinococcus multilocularis	cathepsin b	0.107	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.107	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0118	0.0554	0.1791
Entamoeba histolytica	cysteine protease, putative	0.0118	0.0554	0.4054
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0374	0.3093	0.3093
Trypanosoma cruzi	cysteine peptidase, putative	0.02	0.1367	0.1367
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0122	0.0595	0.0595
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.02	0.1367	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.107	1	1
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0236	0.0236
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1367	0.4419
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.02	0.1367	0.1367
Echinococcus granulosus	cathepsin L cysteine protease	0.0118	0.0554	0.0554
Entamoeba histolytica	cysteine protease, putative	0.0118	0.0554	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.02	0.1367	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.02	0.1367	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.02	0.1367	0.3201
Toxoplasma gondii	cathepsin B	0.0374	0.3093	1
Plasmodium vivax	vivapain-1	0.0118	0.0554	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0118	0.0554	0.4054
Onchocerca volvulus		0.02	0.1367	1
Entamoeba histolytica	cysteine proteinase, putative	0.0118	0.0554	0.4054
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0122	0.0595	0.0595
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1367	0.4419
Entamoeba histolytica	cysteine proteinase, putative	0.0144	0.0813	0.5946
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.02	0.1367	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1367	0.4419
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0144	0.0813	0.0813
Brugia malayi	calpain family protein 1	0.0117	0.0543	0.0543
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.02	0.1367	0.4419
Echinococcus multilocularis	cysteine protease	0.02	0.1367	0.1367
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0118	0.0554	0.0554
Entamoeba histolytica	cysteine protease, putative	0.02	0.1367	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1367	0.4419
Loa Loa (eye worm)	ctsf protein	0.02	0.1367	0.1367
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1367	0.4419
Entamoeba histolytica	cysteine protease, putative	0.0118	0.0554	0.4054
Loa Loa (eye worm)	cathepsin B	0.0374	0.3093	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0543	0.0543
Echinococcus multilocularis	cathepsin L cysteine protease	0.02	0.1367	0.1367
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.02	0.1367	0.1367
Brugia malayi	Cathepsin L-like precursor	0.0144	0.0813	0.0813
Echinococcus multilocularis	calpain A	0.0122	0.0595	0.0595
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1367	0.4419
Trypanosoma cruzi	cruzipain precursor, putative	0.02	0.1367	0.1367
Loa Loa (eye worm)	hypothetical protein	0.107	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.107	1	1
Onchocerca volvulus	Cathepsin F homolog	0.02	0.1367	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.02	0.1367	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0144	0.0813	0.2627
Schistosoma mansoni	cathepsin F (C01 family)	0.0144	0.0813	0.0813
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0813	0.0813
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0122	0.0595	0.0595
Onchocerca volvulus		0.02	0.1367	1
Brugia malayi	Cathepsin L-like precursor	0.02	0.1367	0.1367
Entamoeba histolytica	cysteine proteinase, putative	0.0118	0.0554	0.4054
Trypanosoma cruzi	cysteine proteinase, putative	0.0118	0.0554	0.0554
Giardia lamblia	Cathepsin B precursor	0.0374	0.3093	1
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0813	0.0813
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0411	0.0411
Trypanosoma cruzi	cysteine peptidase, putative	0.02	0.1367	0.1367
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.02	0.1367	0.1367
Entamoeba histolytica	cysteine protease, putative	0.0118	0.0554	0.4054
Echinococcus granulosus	cathepsin l1	0.0144	0.0813	0.0813
Plasmodium vivax	vivapain-2	0.02	0.1367	1
Brugia malayi	calpain family protein 1	0.0117	0.0543	0.0543
Entamoeba histolytica	cysteine protease, putative	0.0118	0.0554	0.4054
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0118	0.0554	0.4054
Loa Loa (eye worm)	cysteine protease	0.02	0.1367	0.1367
Entamoeba histolytica	cysteine proteinase, putative	0.0118	0.0554	0.4054
Onchocerca volvulus		0.0144	0.0813	0.5946
Brugia malayi	Cathepsin L-like precursor	0.02	0.1367	0.1367
Brugia malayi	Cathepsin L-like precursor	0.02	0.1367	0.1367
Brugia malayi	Cathepsin L-like precursor	0.02	0.1367	0.1367
Brugia malayi	Cathepsin L-like precursor	0.0144	0.0813	0.0813
Echinococcus multilocularis	cysteine protease	0.02	0.1367	0.1367
Entamoeba histolytica	cysteine protease, putative	0.0118	0.0554	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0813	0.0813
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.02	0.1367	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1367	0.4419
Entamoeba histolytica	cysteine protease, putative	0.0118	0.0554	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.02	0.1367	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.02	0.1367	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1367	0.4419
Echinococcus granulosus	calpain A	0.0122	0.0595	0.0595
Entamoeba histolytica	cysteine protease, putative	0.0118	0.0554	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.02	0.1367	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1367	0.4419
Entamoeba histolytica	cysteine protease, putative	0.0118	0.0554	0.4054
Echinococcus granulosus	cathepsin b	0.107	1	1
Entamoeba histolytica	cysteine protease, putative	0.0118	0.0554	0.4054
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0118	0.0554	0.0554
Onchocerca volvulus		0.02	0.1367	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1367	0.4419
Brugia malayi	cathepsin L-like precursor	0.0144	0.0813	0.0813
Onchocerca volvulus		0.02	0.1367	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 26 nM	Vasorelaxant potency in isolated potassium (K+)-depolarized rabbit thoracic aorta.	ChEMBL.	2329573
IC50 (functional)	= 26 nM	In vitro vasorelaxant activity (calcium channel blocking activity) was determined with potassium-depolarized rabbit thoracic aorta	ChEMBL.	2391701

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: 154043

Bibliographic References

2 literature references were 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 51317