TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 217.305 | Formula: C11H23NO3
H donors: 2 H acceptors: 2 LogP: 1.09 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC(CNC(C)(C)C)COC(=O)C(C)C
InChi: 1S/C11H23NO3/c1-8(2)10(14)15-7-9(13)6-12-11(3,4)5/h8-9,12-13H,6-7H2,1-5H3
InChiKey: FAKLIMSWIIIXQN-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

Species	Target name	Source	Bibliographic reference
Cavia porcellus	Beta-1 adrenergic receptor	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	neurogenic locus protein delta	0.0517	0.1125	0.1239
Loa Loa (eye worm)	hypothetical protein	0.0381	0.0107	0.0107
Echinococcus multilocularis	glycoprotein Antigen 5	0.0405	0.0285	0.0314
Echinococcus granulosus	tumor protein p63	0.0394	0.0198	0.0219
Schistosoma mansoni	cell polarity protein	0.0517	0.1125	0.1239
Brugia malayi	EGF-like domain containing protein	0.0517	0.1125	0.1185
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0833	0.3501	0.3689
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0517	0.1125	0.3635
Brugia malayi	EGF-like domain containing protein	0.0517	0.1125	0.1185
Loa Loa (eye worm)	Notch2	0.0517	0.1125	0.1125
Echinococcus multilocularis	protein jagged 1	0.0517	0.1125	0.1239
Loa Loa (eye worm)	hypothetical protein	0.0864	0.3738	0.3738
Echinococcus granulosus	integrin beta 2	0.1207	0.6314	0.6954
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Echinococcus granulosus	voltage dependent calcium channel	0.0381	0.0107	0.0118
Brugia malayi	Kringle domain containing protein	0.0779	0.3095	0.3261
Loa Loa (eye worm)	integrin beta-2	0.1629	0.9489	0.9489
Brugia malayi	Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog	0.1095	0.5472	0.5767
Echinococcus multilocularis	integrin alpha 3	0.0844	0.3585	0.3948
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Plasmodium falciparum	cysteine repeat modular protein 1	0.0779	0.3095	0.5
Brugia malayi	EGF-like domain containing protein	0.0517	0.1125	0.1185
Schistosoma mansoni	hypothetical protein	0.0517	0.1125	0.1239
Echinococcus granulosus	neurogenic locus notch protein 4	0.0517	0.1125	0.1239
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Onchocerca volvulus	Putative cubilin	0.0517	0.1125	0.3635
Onchocerca volvulus		0.0517	0.1125	0.3635
Echinococcus multilocularis	neurogenic locus protein delta	0.0517	0.1125	0.1239
Echinococcus multilocularis	neurogenic locus notch protein	0.0517	0.1125	0.1239
Loa Loa (eye worm)	hypothetical protein	0.069	0.2427	0.2427
Schistosoma mansoni	notch	0.0517	0.1125	0.1239
Schistosoma mansoni	notch	0.0517	0.1125	0.1239
Onchocerca volvulus		0.0517	0.1125	0.3635
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Echinococcus multilocularis	integrin alpha ps	0.0494	0.095	0.1046
Echinococcus multilocularis	neurogenic locus notch protein	0.0517	0.1125	0.1239
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Echinococcus multilocularis	laminin	0.069	0.2427	0.2673
Schistosoma mansoni	septate junction protein	0.0517	0.1125	0.1239
Brugia malayi	Muscle positioning protein 4	0.0517	0.1125	0.1185
Echinococcus granulosus	laminin	0.069	0.2427	0.2673
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Brugia malayi	Calcium binding EGF domain containing protein	0.069	0.2427	0.2557
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Onchocerca volvulus		0.0517	0.1125	0.3635
Schistosoma mansoni	high voltage-activated calcium channel Cav1	0.1095	0.5472	0.6027
Loa Loa (eye worm)	hypothetical protein	0.0543	0.1319	0.1319
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Brugia malayi	EGF-like domain containing protein	0.0517	0.1125	0.1185
Trypanosoma cruzi	hypothetical protein, conserved	0.0779	0.3095	1
Echinococcus granulosus	protein jagged 2	0.0517	0.1125	0.1239
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0543	0.1319	0.1453
Echinococcus granulosus	integrin alpha ps	0.0494	0.095	0.1046
Echinococcus granulosus	integrin alpha 3	0.0844	0.3585	0.3948
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Loa Loa (eye worm)	TK/ROR protein kinase	0.0779	0.3095	0.3095
Brugia malayi	Calcium binding EGF domain containing protein	0.0517	0.1125	0.1185
Echinococcus granulosus	protein jagged 1	0.0517	0.1125	0.1239
Schistosoma mansoni	hypothetical protein	0.0517	0.1125	0.1239
Echinococcus granulosus	neurogenic locus notch protein	0.0517	0.1125	0.1239
Echinococcus multilocularis	fibrillin 1	0.0742	0.2822	0.3108
Loa Loa (eye worm)	notch protein	0.0517	0.1125	0.1125
Echinococcus granulosus	neurogenic locus notch protein	0.0517	0.1125	0.1239
Brugia malayi	Integrin alpha pat-2 precursor	0.1101	0.5517	0.5814
Echinococcus granulosus	protein jagged 2	0.0517	0.1125	0.1239
Echinococcus granulosus	tissue type plasminogen activator	0.0779	0.3095	0.3408
Brugia malayi	Cadherin domain containing protein	0.0517	0.1125	0.1185
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Loa Loa (eye worm)	calcium channel	0.1095	0.5472	0.5472
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Brugia malayi	Cadherin domain containing protein	0.0517	0.1125	0.1185
Echinococcus granulosus	Mastin	0.0405	0.0285	0.0314
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.069	0.2427	0.2673
Brugia malayi	EGF-like domain containing protein	0.0517	0.1125	0.1185
Toxoplasma gondii	calcium binding egf domain-containing protein	0.069	0.2427	0.7764
Schistosoma mansoni	notch	0.0517	0.1125	0.1239
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0517	0.1125	0.1239
Echinococcus multilocularis	neural cadherin	0.0517	0.1125	0.1239
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0779	0.3095	0.5
Echinococcus granulosus	enteropeptidase	0.0405	0.0285	0.0314
Schistosoma mansoni	hypothetical protein	0.0517	0.1125	0.1239
Echinococcus granulosus	neural cadherin	0.0517	0.1125	0.1239
Loa Loa (eye worm)	hypothetical protein	0.0833	0.3501	0.3501
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Onchocerca volvulus		0.0517	0.1125	0.3635
Schistosoma mansoni	hypothetical protein	0.0517	0.1125	0.1239
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel\|voltage dependent L type calcium channel subu	0.1095	0.5472	0.6027
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.069	0.2427	0.2427
Echinococcus multilocularis	tumor protein p63	0.0394	0.0198	0.0219
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.1095	0.5472	0.6027
Echinococcus multilocularis	integrin alpha ps	0.0494	0.095	0.1046
Mycobacterium ulcerans	hypothetical protein	0.0367	0	0.5
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.069	0.2427	0.2557
Onchocerca volvulus		0.0779	0.3095	1
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.069	0.2427	0.2427
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0517	0.1125	0.1239
Onchocerca volvulus		0.0543	0.1319	0.4263
Brugia malayi	notch-like transmembrane receptor	0.0517	0.1125	0.1185
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Schistosoma mansoni	hypothetical protein	0.0779	0.3095	0.3408
Echinococcus multilocularis	Tolloid protein 1	0.069	0.2427	0.2673
Echinococcus granulosus	microtubule associated protein 2	0.1575	0.908	1
Echinococcus granulosus	delta-like protein 1	0.0517	0.1125	0.1239
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.069	0.2427	0.2427
Brugia malayi	EGF-like domain containing protein	0.0517	0.1125	0.1185
Schistosoma mansoni	hypothetical protein	0.0517	0.1125	0.1239
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0517	0.1125	0.1185
Echinococcus multilocularis	neurogenic locus protein delta	0.0517	0.1125	0.1239
Schistosoma mansoni	integrin alpha-ps	0.0494	0.095	0.1046
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Trypanosoma brucei	Voltage-dependent calcium channel subunit, putative	0.0381	0.0107	0.5
Loa Loa (eye worm)	hypothetical protein	0.069	0.2427	0.2427
Leishmania major	hypothetical protein, conserved	0.0779	0.3095	0.5
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.1095	0.5472	0.6027
Toxoplasma gondii	kringle domain-containing protein	0.0779	0.3095	1
Schistosoma mansoni	microtubule-associated protein tau	0.1575	0.908	1
Echinococcus multilocularis	Mastin	0.0405	0.0285	0.0314
Schistosoma mansoni	integrin beta subunit	0.0959	0.4453	0.4904
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0543	0.1319	0.1453
Brugia malayi	EGF-like domain containing protein	0.0517	0.1125	0.1185
Loa Loa (eye worm)	hypothetical protein	0.1095	0.5472	0.5472
Brugia malayi	Protein kinase domain containing protein	0.0779	0.3095	0.3261
Giardia lamblia	High cysteine protein	0.0517	0.1125	0.5
Loa Loa (eye worm)	hypothetical protein	0.069	0.2427	0.2427
Echinococcus multilocularis	slit 2 protein	0.0517	0.1125	0.1239
Echinococcus multilocularis	integrin beta 2	0.1207	0.6314	0.6954
Brugia malayi	Integrin beta pat-3 precursor	0.1629	0.9489	1
Echinococcus granulosus	glycoprotein Antigen 5	0.0405	0.0285	0.0314
Loa Loa (eye worm)	voltage-dependent calcium channel	0.0381	0.0107	0.0107
Schistosoma mansoni	notch	0.0517	0.1125	0.1239
Schistosoma mansoni	notch	0.0517	0.1125	0.1239
Echinococcus granulosus	protein jagged 1	0.0517	0.1125	0.1239
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Loa Loa (eye worm)	hypothetical protein	0.0607	0.1806	0.1806
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Echinococcus multilocularis	enteropeptidase	0.0405	0.0285	0.0314
Schistosoma mansoni	egf-like domain protein	0.069	0.2427	0.2673
Brugia malayi	GCC2 and GCC3 family protein	0.0517	0.1125	0.1185
Onchocerca volvulus	Neurogenic locus notch homolog	0.0517	0.1125	0.3635
Schistosoma mansoni	high voltage-activated calcium channel Cav2A	0.1095	0.5472	0.6027
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0405	0.0285	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Loa Loa (eye worm)	hypothetical protein	0.0779	0.3095	0.3095
Onchocerca volvulus	Arrow homolog	0.069	0.2427	0.7841
Echinococcus multilocularis	protein jagged 1	0.0517	0.1125	0.1239
Echinococcus granulosus	Tolloid protein 1	0.069	0.2427	0.2673
Brugia malayi	Delta serrate ligand family protein	0.0517	0.1125	0.1185
Schistosoma mansoni	laminin gamma-3 chain	0.0517	0.1125	0.1239
Schistosoma mansoni	slit	0.0517	0.1125	0.1239
Toxoplasma gondii	calcium binding egf domain-containing protein	0.069	0.2427	0.7764
Loa Loa (eye worm)	hypothetical protein	0.069	0.2427	0.2427
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0517	0.1125	0.1239
Echinococcus multilocularis	voltage dependent calcium channel	0.1095	0.5472	0.6027
Echinococcus multilocularis	voltage dependent calcium channel	0.1095	0.5472	0.6027
Echinococcus granulosus	slit 2 protein	0.0517	0.1125	0.1239
Echinococcus granulosus	voltage dependent calcium channel	0.1095	0.5472	0.6027
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.1095	0.5472	0.6027
Echinococcus multilocularis	microtubule associated protein 2	0.1575	0.908	1
Schistosoma mansoni	notch	0.0517	0.1125	0.1239
Schistosoma mansoni	hypothetical protein	0.0517	0.1125	0.1239
Toxoplasma gondii	EGF family domain-containing protein	0.0517	0.1125	0.3407
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Echinococcus multilocularis	notch	0.0517	0.1125	0.1239
Echinococcus multilocularis	tissue type plasminogen activator	0.0779	0.3095	0.3408
Brugia malayi	Fibulin-1 precursor	0.069	0.2427	0.2557
Schistosoma mansoni	voltage-gated cation channel	0.1095	0.5472	0.6027
Loa Loa (eye worm)	hypothetical protein	0.069	0.2427	0.2427
Onchocerca volvulus	Slit protein homolog	0.0517	0.1125	0.3635
Echinococcus multilocularis	protein jagged 2	0.0517	0.1125	0.1239
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1125	0.1125
Echinococcus granulosus	voltage dependent L type calcium channel subunit\|voltage dependent calcium channel	0.1095	0.5472	0.6027
Onchocerca volvulus		0.0517	0.1125	0.3635
Brugia malayi	Calcium binding EGF domain containing protein	0.0517	0.1125	0.1185
Brugia malayi	Calcium binding EGF domain containing protein	0.0517	0.1125	0.1185
Echinococcus multilocularis	fibropellin Ia	0.0517	0.1125	0.1239
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel alpha 1	0.1095	0.5472	0.6027
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.1095	0.5472	0.6027
Schistosoma mansoni	hypothetical protein	0.0517	0.1125	0.1239
Echinococcus granulosus	notch	0.0517	0.1125	0.1239
Loa Loa (eye worm)	hypothetical protein	0.0543	0.1319	0.1319
Brugia malayi	Trypsin family protein	0.0543	0.1319	0.139
Echinococcus granulosus	fibropellin Ia	0.0517	0.1125	0.1239
Schistosoma mansoni	integrin alpha	0.1101	0.5517	0.6076

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (functional)	= 4.54	Antagonist activity against beta-2 adrenergic receptor in isolated guinea pig trachea	ChEMBL.	2882026
Kd (functional)	= 4.94	Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria	ChEMBL.	2882026
pA10 (functional)	= 4.1	Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria	ChEMBL.	2882026
pA10 (functional)	= 3.94	Antagonist activity against beta-2 adrenergic receptor in isolated guinea pig trachea	ChEMBL.	2882026
pA10 (functional)	= 4.1	Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria	ChEMBL.	2882026
pA2 (functional)	= 4.54	Antagonist activity against beta-2 adrenergic receptor in isolated guinea pig trachea	ChEMBL.	2882026
pA2 (functional)	= 4.94	Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria	ChEMBL.	2882026
Selectivity index (binding)	= 0.39	Selectivity index is the ratio of tracheal to atrial pA2 values	ChEMBL.	2882026

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: CHEMBL449651

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 270789