TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 359.42 | Formula: C19H25N3O4
H donors: 4 H acceptors: 2 LogP: 1.52 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)NC(=O)NCCNCC(COc1ccccc1)O
InChi: 1S/C19H25N3O4/c1-25-17-9-7-15(8-10-17)22-19(24)21-12-11-20-13-16(23)14-26-18-5-3-2-4-6-18/h2-10,16,20,23H,11-14H2,1H3,(H2,21,22,24)
InChiKey: PVRZRZZPTCCHPV-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	transcription factor Dp 1	0.004	0.0234	0.1939
Loa Loa (eye worm)	animal heme peroxidase	0.0026	0.0126	0.1182
Onchocerca volvulus	Peroxidasin homolog	0.0026	0.0126	0.1182
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0126	0.1182
Onchocerca volvulus	Chorion peroxidase homolog	0.0026	0.0126	0.1182
Trypanosoma cruzi	cytochrome P450, putative	0.002	0.0081	0.1582
Brugia malayi	Cytochrome P450 family protein	0.002	0.0081	0.0758
Loa Loa (eye worm)	cytochrome P450	0.0011	0.001	0.0091
Trichomonas vaginalis	MYB, putative	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0126	0.1182
Mycobacterium tuberculosis	Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA	0.094	0.7159	1
Onchocerca volvulus	Peroxidase homolog	0.0026	0.0126	0.1182
Echinococcus granulosus	geminin	0.0167	0.1208	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0126	0.1182
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0126	0.1182
Mycobacterium ulcerans	3-phosphoshikimate 1-carboxyvinyltransferase	0.0369	0.2764	0.2757
Loa Loa (eye worm)	cytochrome P450 family protein	0.002	0.0081	0.0758
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.0126	0.1182
Loa Loa (eye worm)	animal heme peroxidase	0.0026	0.0126	0.1182
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.007	0.046	0.4307
Brugia malayi	Cytochrome P450 family protein	0.002	0.0081	0.0758
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0126	0.1182
Loa Loa (eye worm)	animal heme peroxidase	0.0026	0.0126	0.1182
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.001	0	0.5
Schistosoma mansoni	peroxidasin	0.0026	0.0126	0.1046
Onchocerca volvulus	Peroxidase homolog	0.0026	0.0126	0.1182
Loa Loa (eye worm)	CYP4Cod1	0.002	0.0081	0.0758
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0126	0.1182
Echinococcus multilocularis	peroxidasin	0.0026	0.0126	0.1046
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.0126	0.1182
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0126	0.1182
Schistosoma mansoni	peroxidasin	0.0026	0.0126	0.1046
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.007	0.046	0.5
Schistosoma mansoni	hypothetical protein	0.0011	0.001	0.0081
Mycobacterium ulcerans	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.1309	1	1
Echinococcus multilocularis	geminin	0.0167	0.1208	1
Brugia malayi	Cytochrome P450 family protein	0.0031	0.0165	0.1543
Toxoplasma gondii	shikimate dehydrogenase substrate binding domain-containing protein	0.0369	0.2764	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.002	0.0081	0.0758
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.007	0.046	0.4307
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.007	0.046	1
Brugia malayi	Peroxidasin	0.0026	0.0126	0.1182
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.007	0.046	1
Brugia malayi	hypothetical protein	0.0026	0.0126	0.1182
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0126	0.1182
Mycobacterium leprae	probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS	0.0369	0.2764	0.3853
Leishmania major	cytochrome p450-like protein	0.002	0.0081	0.1582
Onchocerca volvulus		0.0026	0.0126	0.1182
Echinococcus multilocularis		0.0011	0.001	0.0081
Treponema pallidum	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.1309	1	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.0126	0.1182
Onchocerca volvulus		0.0149	0.1069	1
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1069	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0126	0.1182
Onchocerca volvulus	Peroxidasin homolog	0.0026	0.0126	0.1182
Loa Loa (eye worm)	animal heme peroxidase	0.0026	0.0126	0.1182
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.002	0.0081	0.0071
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.007	0.046	0.3811
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.007	0.046	1
Echinococcus granulosus	cytochrome P450 2K1	0.0011	0.001	0.0081
Echinococcus multilocularis	transcription factor Dp 1	0.004	0.0234	0.1939
Onchocerca volvulus		0.0026	0.0126	0.1182
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0126	0.1182
Schistosoma mansoni	hypothetical protein	0.0167	0.1208	1
Mycobacterium leprae	PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA	0.094	0.7159	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0026	0.0126	0.1182
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.007	0.046	0.3811
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0126	0.1182
Loa Loa (eye worm)	cytochrome P450 family protein	0.0031	0.0165	0.1543
Brugia malayi	Cytochrome P450 family protein	0.0011	0.001	0.0091
Schistosoma mansoni	cytochrome P450	0.0011	0.001	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0126	0.1182
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0126	0.1182
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.0126	0.1182
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.007	0.046	0.3811
Brugia malayi	hypothetical protein	0.0149	0.1069	1
Onchocerca volvulus	Dual oxidase homolog	0.0026	0.0126	0.1182
Brugia malayi	cytochrome P450	0.0011	0.001	0.0091
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.007	0.046	1
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.1309	1	0.5
Schistosoma mansoni	hypothetical protein	0.0167	0.1208	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0126	0.1182
Trypanosoma brucei	cytochrome P450, putative	0.002	0.0081	0.1582
Echinococcus granulosus	peroxidasin	0.0026	0.0126	0.1046
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.0126	0.1182
Trypanosoma cruzi	cytochrome P450, putative	0.002	0.0081	0.1582
Brugia malayi	Blistered cuticle protein 3	0.0026	0.0126	0.1182
Onchocerca volvulus		0.0026	0.0126	0.1182

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 287 ug kg-1	In vivo beta adrenergic blocking potency was determined by inhibition of tachycardia produced by isoproterenol (0.2 mg/kg iv) in cat preparation	ChEMBL.	6128420
ED50 (functional)	= 287 ug kg-1	In vivo beta adrenergic blocking potency was determined by inhibition of tachycardia produced by isoproterenol (0.2 mg/kg iv) in cat preparation	ChEMBL.	6128420
Inhibition (functional)	= 33 %	In vivo beta adrenergic blocking potency was determined by inhibition of depressor response produced by isoproterenol (0.2 mg/kg iv) in cat preparation	ChEMBL.	6128420
Inhibition (functional)	= 33 %	In vivo beta adrenergic blocking potency was determined by inhibition of depressor response produced by isoproterenol (0.2 mg/kg iv) in cat preparation	ChEMBL.	6128420

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 28924