TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 496.597 | Formula: C31H32N2O4
H donors: 4 H acceptors: 3 LogP: 4.91 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: O[C@H](COc1ccc(cc1)O)CNCCc1ccc(cc1)NC(=O)C(c1ccccc1)c1ccccc1
InChi: 1S/C31H32N2O4/c34-27-15-17-29(18-16-27)37-22-28(35)21-32-20-19-23-11-13-26(14-12-23)33-31(36)30(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-18,28,30,32,34-35H,19-22H2,(H,33,36)/t28-/m0/s1
InChiKey: DGOYDQFAEGWOEH-NDEPHWFRSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	adrenoceptor beta 3	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor beta 1	Starlite/ChEMBL	References

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	peroxidasin	0.0039	0.1468	0.1545
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0037	0.1348	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1468	0.1468
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0964	0.0964
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0964	0.0964
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0037	0.1348	0.1348
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0037	0.1348	1
Echinococcus multilocularis	peroxidasin	0.0039	0.1468	0.1545
Brugia malayi	hypothetical protein	0.0039	0.1468	0.1468
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0058	0.2666	0.2805
Schistosoma mansoni	hypothetical protein	0.0031	0.0964	0.1014
Echinococcus granulosus	lysine specific demethylase 5A	0.0058	0.2666	0.2805
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0964	0.1014
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0098	0.5141	0.5141
Schistosoma mansoni	hypothetical protein	0.0169	0.9505	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1468	0.1468
Schistosoma mansoni	jumonji domain containing protein	0.0058	0.2666	0.2805
Schistosoma mansoni	hypothetical protein	0.0031	0.0964	0.1014
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0098	0.5141	0.5141
Loa Loa (eye worm)	animal heme peroxidase	0.0039	0.1468	0.1468
Brugia malayi	Animal haem peroxidase family protein	0.0039	0.1468	0.1468
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0037	0.1348	0.1419
Brugia malayi	Animal haem peroxidase family protein	0.0039	0.1468	0.1468
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0058	0.2666	0.2805
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1468	0.1468
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0037	0.1348	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.288	0.288
Echinococcus granulosus	GPCR family 2	0.0031	0.0964	0.1014
Brugia malayi	Blistered cuticle protein 3	0.0039	0.1468	0.1468
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0037	0.1348	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0039	0.1468	0.1468
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1468	0.1468
Brugia malayi	jmjC domain containing protein	0.0058	0.2666	0.2666
Schistosoma mansoni	hypothetical protein	0.0031	0.0964	0.1014
Schistosoma mansoni	hypothetical protein	0.0031	0.0964	0.1014
Loa Loa (eye worm)	hypothetical protein	0.0176	1	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1468	0.1468
Schistosoma mansoni	peroxidasin	0.0039	0.1468	0.1545
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1468	0.1468
Brugia malayi	TAR-binding protein	0.0062	0.288	0.288
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1468	0.1468
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.288	0.288
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.288	0.303
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0058	0.2666	0.2805
Loa Loa (eye worm)	hypothetical protein	0.0067	0.3208	0.3208
Brugia malayi	RNA binding protein	0.0062	0.288	0.288
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0037	0.1348	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0098	0.5141	0.5141
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.288	0.288
Brugia malayi	Peroxidasin	0.0039	0.1468	0.1468
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0176	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0039	0.1468	0.1468
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1468	0.1468
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0037	0.1348	1
Echinococcus multilocularis	geminin	0.0169	0.9505	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0964	0.0964
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0964	0.1014
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1468	0.1468
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0964	0.0964
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1468	0.1468
Brugia malayi	Animal haem peroxidase family protein	0.0039	0.1468	0.1468
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0964	0.1014
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.288	0.303
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.288	0.303
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0058	0.2666	0.2805
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.0037	0.1348	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0964	0.1014
Echinococcus multilocularis	lysine specific demethylase 5A	0.0058	0.2666	0.2805
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.288	0.303
Echinococcus granulosus	geminin	0.0169	0.9505	1
Brugia malayi	jmjC domain containing protein	0.0058	0.2666	0.2666
Loa Loa (eye worm)	animal heme peroxidase	0.0039	0.1468	0.1468
Schistosoma mansoni	hypothetical protein	0.0067	0.3208	0.3375
Echinococcus granulosus	tar DNA binding protein	0.0062	0.288	0.303
Loa Loa (eye worm)	RNA binding protein	0.0062	0.288	0.288
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0037	0.1348	0.5
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0037	0.1348	0.1348
Schistosoma mansoni	peroxidasin	0.0039	0.1468	0.1545
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0037	0.1348	0.1419
Brugia malayi	Animal haem peroxidase family protein	0.0039	0.1468	0.1468
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1468	0.1468
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.2666	0.2666
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1468	0.1468
Loa Loa (eye worm)	blistered cuticle protein 3	0.0039	0.1468	0.1468
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.288	0.303
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0037	0.1348	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.288	0.303
Brugia malayi	latrophilin 2 splice variant baaae	0.0067	0.3208	0.3208
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0037	0.1348	0.1419
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0964	0.1014
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1468	0.1468
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1468	0.1468
Brugia malayi	Animal haem peroxidase family protein	0.0039	0.1468	0.1468
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0037	0.1348	1
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0037	0.1348	0.1348
Schistosoma mansoni	hypothetical protein	0.0169	0.9505	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.5141	0.5141
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0037	0.1348	0.1348

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.12 uM	Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay	ChEMBL.	19232786
EC50 (functional)	= 0.18 uM	Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay	ChEMBL.	19232786
EC50 (functional)	> 100 uM	Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay	ChEMBL.	19232786
Intrinsic activity (binding)	= 0.65	Intrinsic activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay relative to isoproterenol	ChEMBL.	19232786
Intrinsic activity (binding)	= 1.05	Intrinsic activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay relative to isoproterenol	ChEMBL.	19232786

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: CHEMBL551831

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 1048251