TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 408.576 | Formula: C26H36N2O2
H donors: 0 H acceptors: 0 LogP: 5 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)CCCCc1ccccc1
InChi: 1S/C26H36N2O2/c1-29-25-17-22-13-16-28(19-23(22)18-26(25)30-2)24-12-8-15-27(20-24)14-7-6-11-21-9-4-3-5-10-21/h3-5,9-10,17-18,24H,6-8,11-16,19-20H2,1-2H3
InChiKey: UMBXTZPQSFTDNC-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
Echinococcus granulosus	cathepsin l1	0.1438	0.096	0.096
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2652	0.4906	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.2096	0.31	0.2367
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2096	0.31	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2096	0.31	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2652	0.4906	1
Brugia malayi	Cathepsin L-like precursor	0.1438	0.096	0.096
Brugia malayi	Cathepsin L-like precursor	0.2096	0.31	0.31
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2096	0.31	1
Onchocerca volvulus		0.2096	0.31	1
Leishmania major	cathepsin L-like protease	0.2652	0.4906	1
Trypanosoma cruzi	cysteine peptidase, putative	0.2096	0.31	0.31
Brugia malayi	Papain family cysteine protease containing protein	0.2096	0.31	0.31
Entamoeba histolytica	cysteine protease, putative	0.2096	0.31	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2096	0.31	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2096	0.31	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2096	0.31	1
Loa Loa (eye worm)	hypothetical protein	0.2096	0.31	0.2367
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2096	0.31	1
Schistosoma mansoni	cathepsin F (C01 family)	0.2096	0.31	0.31
Brugia malayi	Cathepsin L-like precursor	0.2096	0.31	0.31
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1639	0.1615	0.1615
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.2096	0.31	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1438	0.096	0.3097
Brugia malayi	Cathepsin L-like precursor	0.2096	0.31	0.31
Brugia malayi	Cathepsin L-like precursor	0.2096	0.31	0.31
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.1639	0.1615	0.5209
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.2096	0.31	1
Trypanosoma cruzi	cysteine peptidase, putative	0.2652	0.4906	0.4906
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2096	0.31	1
Onchocerca volvulus		0.2096	0.31	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2096	0.31	1
Brugia malayi	cathepsin L-like precursor	0.1438	0.096	0.096
Loa Loa (eye worm)	cathepsin B	0.1639	0.1615	0.0724
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2652	0.4906	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.2096	0.31	0.31
Onchocerca volvulus	Cathepsin L homolog	0.2096	0.31	1
Leishmania major	cathepsin L-like protease	0.2096	0.31	0.4513
Leishmania major	cathepsin L-like protease	0.2652	0.4906	1
Brugia malayi	Cathepsin L-like precursor	0.1438	0.096	0.096
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2652	0.4906	1
Entamoeba histolytica	cysteine proteinase, putative	0.2096	0.31	1
Leishmania major	cathepsin L-like protease	0.2652	0.4906	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2652	0.4906	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2096	0.31	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.1639	0.1615	0.3291
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.422	1	1
Loa Loa (eye worm)	cysteine protease	0.2096	0.31	0.2367
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2096	0.31	1
Loa Loa (eye worm)	fibroinase	0.2096	0.31	0.2367
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2096	0.31	1
Onchocerca volvulus		0.2096	0.31	1
Trypanosoma cruzi	cruzipain precursor, putative	0.2652	0.4906	0.4906
Leishmania major	cathepsin L-like protease	0.2096	0.31	0.4513
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2096	0.31	1
Onchocerca volvulus	Cathepsin F homolog	0.2096	0.31	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2096	0.31	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.2096	0.31	0.2367
Plasmodium falciparum	cysteine proteinase falcipain 3	0.2096	0.31	1
Leishmania major	cathepsin L-like protease	0.2096	0.31	0.4513
Echinococcus multilocularis	cysteine protease	0.2096	0.31	0.31
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2096	0.31	1
Entamoeba histolytica	cysteine proteinase, putative	0.2096	0.31	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1438	0.096	0.096
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2096	0.31	1
Onchocerca volvulus		0.2096	0.31	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2096	0.31	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2096	0.31	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2652	0.4906	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.1438	0.096	0.096
Trypanosoma cruzi	cysteine peptidase, putative	0.2652	0.4906	0.4906
Trypanosoma cruzi	cysteine peptidase, putative	0.2652	0.4906	0.4906
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.422	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.422	1	1
Echinococcus multilocularis	cysteine protease	0.2096	0.31	0.31
Leishmania major	cathepsin L-like protease	0.2096	0.31	0.4513
Echinococcus granulosus	cathepsin b	0.422	1	1
Brugia malayi	Cathepsin L-like precursor	0.2096	0.31	0.31
Echinococcus multilocularis	cathepsin b	0.422	1	1
Echinococcus multilocularis	cathepsin b	0.422	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.422	1	1
Echinococcus granulosus	cathepsin l1	0.2096	0.31	0.31
Loa Loa (eye worm)	hypothetical protein	0.422	1	1
Giardia lamblia	Cathepsin B precursor	0.1639	0.1615	0.5
Echinococcus granulosus	cathepsin b	0.422	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2652	0.4906	1
Schistosoma mansoni	cathepsin F (C01 family)	0.2096	0.31	0.31
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.2096	0.31	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2096	0.31	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2652	0.4906	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.2096	0.31	0.31
Onchocerca volvulus	Cathepsin L homolog	0.2096	0.31	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1438	0.096	0.3097
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2652	0.4906	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.2096	0.31	0.31
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2096	0.31	1
Onchocerca volvulus		0.2096	0.31	1
Plasmodium vivax	vivapain-2	0.2096	0.31	1
Giardia lamblia	Cathepsin B precursor	0.1639	0.1615	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.2096	0.31	0.31
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2096	0.31	1
Giardia lamblia	Cathepsin B precursor	0.1639	0.1615	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2652	0.4906	1
Entamoeba histolytica	cysteine proteinase, putative	0.1438	0.096	0.3097
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.2096	0.31	0.31
Toxoplasma gondii	cathepsin CPL	0.2096	0.31	1
Leishmania major	cathepsin L-like protease	0.2096	0.31	0.4513
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2096	0.31	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.2096	0.31	1
Leishmania major	cysteine peptidase A (CPA)	0.2096	0.31	0.4513
Echinococcus granulosus	cathepsin l cysteine peptidase	0.2096	0.31	0.31
Plasmodium vivax	vivapain-2	0.2096	0.31	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2096	0.31	1
Onchocerca volvulus		0.2096	0.31	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1639	0.1615	0.1615
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.422	1	1
Loa Loa (eye worm)	ctsf protein	0.2096	0.31	0.2367
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.1993	0.2766	0.2766
Brugia malayi	Cathepsin L-like precursor	0.2096	0.31	0.31
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2652	0.4906	1
Onchocerca volvulus		0.2096	0.31	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Change (functional)	NT 23 %	Percentage change in heart rate from the initial value in urethane-anesthetized rats at 3 mg/kg intravenous dose	ChEMBL.	12798325
EC30 (functional)	= 0.54 uM	Concentration of the compound required to produce 30% reduction (in vitro) from the initial spontaneous beat rates in isolated guinea pig atrium	ChEMBL.	12798325

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: CHEMBL308023

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 111352