TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 327.378 | Formula: C18H21N3O3
H donors: 0 H acceptors: 2 LogP: 2.71 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(Cn1ccc(=O)n2c1cc(n2)c1ccccc1)OCC
InChi: 1S/C18H21N3O3/c1-3-23-18(24-4-2)13-20-11-10-17(22)21-16(20)12-15(19-21)14-8-6-5-7-9-14/h5-12,18H,3-4,13H2,1-2H3
InChiKey: UHRYBVFXYCAJTH-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

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	0.0135	0.113	0.113
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.113	0.2618
Entamoeba histolytica	cysteine proteinase, putative	0.0098	0.036	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0319	0.5001	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0135	0.113	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.113	0.2618
Onchocerca volvulus		0.0135	0.113	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0098	0.036	0.036
Onchocerca volvulus	Cathepsin L homolog	0.0135	0.113	1
Leishmania major	cathepsin L-like protease	0.0319	0.5001	1
Brugia malayi	Cathepsin L-like precursor	0.0098	0.036	0.036
Leishmania major	cathepsin L-like protease	0.0319	0.5001	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0319	0.5001	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.113	0.2618
Echinococcus multilocularis	cathepsin b	0.0557	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.113	0.2618
Onchocerca volvulus		0.0135	0.113	1
Entamoeba histolytica	cysteine proteinase, putative	0.0135	0.113	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.113	0.2618
Loa Loa (eye worm)	fibroinase	0.0135	0.113	0.08
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0135	0.113	0.2618
Loa Loa (eye worm)	hypothetical protein	0.0135	0.113	0.08
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0135	0.113	1
Onchocerca volvulus		0.0135	0.113	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0098	0.036	0.036
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0319	0.5001	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0229	0.31	0.31
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0319	0.5001	1
Brugia malayi	Cathepsin L-like precursor	0.0098	0.036	0.036
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.113	0.2618
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0287	0.4318	1
Brugia malayi	cathepsin L-like precursor	0.0098	0.036	0.036
Onchocerca volvulus		0.0135	0.113	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.113	0.2618
Entamoeba histolytica	cysteine proteinase, putative	0.0135	0.113	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0287	0.4318	0.4318
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0135	0.113	0.08
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.113	0.2618
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0135	0.113	0.08
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.113	0.2618
Plasmodium vivax	vivapain-2	0.0135	0.113	1
Brugia malayi	Papain family cysteine protease containing protein	0.0135	0.113	0.113
Brugia malayi	Cathepsin L-like precursor	0.0135	0.113	0.113
Onchocerca volvulus		0.0135	0.113	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0319	0.5001	1
Echinococcus granulosus	cathepsin l1	0.0098	0.036	0.036
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.113	0.2618
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0135	0.113	0.113
Loa Loa (eye worm)	cathepsin B	0.0287	0.4318	0.4106
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.113	0.2618
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.113	0.2618
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0557	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.036	0.0833
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0135	0.113	0.2618
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.113	0.2618
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0319	0.5001	1
Echinococcus granulosus	cathepsin b	0.0557	1	1
Onchocerca volvulus		0.0135	0.113	1
Loa Loa (eye worm)	hypothetical protein	0.0557	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0287	0.4318	0.8633
Echinococcus granulosus	cathepsin l1	0.0135	0.113	0.113
Giardia lamblia	Cathepsin B precursor	0.0287	0.4318	0.5
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0135	0.113	0.113
Onchocerca volvulus		0.0135	0.113	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0557	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.113	0.2618
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0135	0.113	0.113
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0287	0.4318	0.4318
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.036	0.0833
Loa Loa (eye worm)	ctsf protein	0.0135	0.113	0.08
Toxoplasma gondii	cathepsin B	0.0287	0.4318	1
Brugia malayi	Cathepsin L-like precursor	0.0135	0.113	0.113
Echinococcus multilocularis	cathepsin b	0.0557	1	1
Brugia malayi	Cathepsin L-like precursor	0.0135	0.113	0.113
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.113	0.2618
Trypanosoma cruzi	cruzipain precursor, putative	0.0319	0.5001	0.5001
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.113	0.2618
Giardia lamblia	Cathepsin B precursor	0.0287	0.4318	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.0135	0.113	0.113
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0135	0.113	0.113
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0557	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0135	0.113	1
Plasmodium vivax	vivapain-2	0.0135	0.113	1
Brugia malayi	Cathepsin L-like precursor	0.0135	0.113	0.113
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.113	0.2618
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0557	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0319	0.5001	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0319	0.5001	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0135	0.113	0.113
Trypanosoma cruzi	cysteine peptidase, putative	0.0319	0.5001	0.5001
Trypanosoma cruzi	cysteine peptidase, putative	0.0319	0.5001	0.5001
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.113	0.2618
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0283	0.4231	0.4231
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.113	0.2618
Loa Loa (eye worm)	cysteine protease	0.0135	0.113	0.08
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.113	0.2618
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0319	0.5001	1
Giardia lamblia	Cathepsin B precursor	0.0287	0.4318	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0319	0.5001	1
Brugia malayi	Cathepsin L-like precursor	0.0135	0.113	0.113
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.113	0.2618
Echinococcus multilocularis	cysteine protease	0.0135	0.113	0.113
Onchocerca volvulus	Cathepsin F homolog	0.0135	0.113	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0135	0.113	0.113
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0319	0.5001	1
Onchocerca volvulus	Cathepsin L homolog	0.0135	0.113	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0557	1	1
Echinococcus granulosus	cathepsin b	0.0557	1	1
Brugia malayi	Cathepsin L-like precursor	0.0135	0.113	0.113
Echinococcus multilocularis	cathepsin L cysteine protease	0.0135	0.113	0.113
Entamoeba histolytica	cysteine protease, putative	0.0135	0.113	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.113	0.2618
Leishmania major	cathepsin L-like protease	0.0319	0.5001	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.113	0.2618
Trypanosoma cruzi	cysteine peptidase, putative	0.0319	0.5001	0.5001
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0287	0.4318	0.8234
Echinococcus multilocularis	cysteine protease	0.0135	0.113	0.113

Activities

Activity type	Activity value	Assay description	Source	Reference
Reduction (functional)	0 %	Percent reduction of edema in rat on 23rd day after oral administration of 20 mg/kg in antiarthritis assay; i = Inactive	ChEMBL.	6606043
Reduction (functional)	= 12.5 %	Percent reduction of edema in mice 3h after oral administration of 20 mg/kg in carrageenin model	ChEMBL.	6606043
Reduction (functional)	= 12.5 %	Percent reduction of edema in mice 3h after oral administration of 20 mg/kg in carrageenin model	ChEMBL.	6606043

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: CHEMBL43831

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 65781