TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 317.378 | Formula: C15H27NO6--
H donors: 2 H acceptors: 5 LogP: -0.08 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OC(CNC(C)(C)C)COCC(C)C.[O-]C(=O)/C=C/C(=O)[O-]
InChi: 1S/C11H25NO2.C4H4O4/c1-9(2)7-14-8-10(13)6-12-11(3,4)5;5-3(6)1-2-4(7)8/h9-10,12-13H,6-8H2,1-5H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-
InChiKey: ICKKTFPBDBSWGU-BTJKTKAUSA-L

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 multilocularis	lysosomal alpha glucosidase	0.0159	0.0302	0.0578
Echinococcus multilocularis	ecdysone induced protein 78C	0.0191	0.0383	0.0732
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0069	0.0074	0.0005
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0101	0.0154	0.0295
Onchocerca volvulus	Bile acid receptor homolog	0.0191	0.0383	0.0259
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.0069	0.0131
Loa Loa (eye worm)	hypothetical protein	0.009	0.0127	0.0071
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.0074	0.5
Loa Loa (eye worm)	hypothetical protein	0.0191	0.0383	0.0335
Brugia malayi	hypothetical protein	0.0101	0.0154	0.0089
Loa Loa (eye worm)	hypothetical protein	0.009	0.0127	0.0071
Loa Loa (eye worm)	hypothetical protein	0.009	0.0127	0.0071
Brugia malayi	latrophilin 2 splice variant baaae	0.0072	0.008	0.0012
Echinococcus multilocularis	nuclear receptor nhr 48	0.009	0.0127	0.0243
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.009	0.0127	0.0243
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.009	0.0127	0.0243
Echinococcus multilocularis	FTZ F1 alpha	0.0191	0.0383	0.0732
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0191	0.0383	0.0325
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0191	0.0383	0.0325
Brugia malayi	hypothetical protein	0.0101	0.0154	0.0089
Brugia malayi	hypothetical protein	0.009	0.0127	0.006
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0191	0.0383	0.0732
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0069	0.0074	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0191	0.0383	0.0609
Brugia malayi	nuclear receptor NHR-67	0.009	0.0127	0.006
Loa Loa (eye worm)	hypothetical protein	0.009	0.0127	0.0071
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0191	0.0383	0.0609
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.0069	0.0011
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0191	0.0383	0.0732
Brugia malayi	Nuclear hormone receptor-like 1	0.0101	0.0154	0.0089
Brugia malayi	orphan nuclear receptor NR2E1	0.009	0.0127	0.006
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.009	0.0127	0.0243
Schistosoma mansoni	nuclear hormone receptor	0.009	0.0127	0.0113
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0101	0.0154	0.0166
Loa Loa (eye worm)	hypothetical protein	0.009	0.0127	0.0071
Brugia malayi	nuclear hormone receptor	0.3893	0.9744	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.009	0.0127	0.006
Echinococcus granulosus	ecdysone induced protein 78C	0.0191	0.0383	0.0732
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0191	0.0383	0.0335
Brugia malayi	Steroid receptor seven-up type 2	0.0191	0.0383	0.0325
Echinococcus granulosus	Nuclear hormone receptor HR96	0.009	0.0127	0.0243
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0191	0.0383	0.0609
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0191	0.0383	0.0325
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0101	0.0154	0.0295
Loa Loa (eye worm)	nuclear hormone receptor	0.009	0.0127	0.0071
Loa Loa (eye worm)	fli-1 protein	0.0223	0.0464	0.0419
Schistosoma mansoni	nuclear hormone receptor	0.0191	0.0383	0.0609
Loa Loa (eye worm)	hypothetical protein	0.0191	0.0383	0.0335
Echinococcus granulosus	nuclear receptor nhr 48	0.009	0.0127	0.0243
Brugia malayi	hypothetical protein	0.009	0.0127	0.006
Echinococcus granulosus	lysosomal alpha glucosidase	0.0159	0.0302	0.0578
Echinococcus granulosus	microtubule associated protein 2	0.2106	0.5224	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0191	0.0383	0.0732
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0191	0.0383	0.0325
Brugia malayi	nuclear hormone receptor	0.0191	0.0383	0.0325
Loa Loa (eye worm)	transcription factor SMAD2	0.0125	0.0215	0.0162
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0101	0.0154	0.0166
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0105	0.0165	0.0099
Echinococcus multilocularis	GA binding protein alpha chain	0.0074	0.0085	0.0162
Schistosoma mansoni	nuclear receptor	0.009	0.0127	0.0113
Echinococcus granulosus	Nuclear hormone receptor HR96	0.009	0.0127	0.0243
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0191	0.0383	0.0732
Brugia malayi	Nuclear hormone receptor E75	0.009	0.0127	0.006
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.009	0.0127	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0191	0.0383	0.0335
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0191	0.0383	0.0335
Schistosoma mansoni	ets-related	0.0223	0.0464	0.0767
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0191	0.0383	0.0732
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0191	0.0383	0.0609
Schistosoma mansoni	microtubule-associated protein tau	0.2106	0.5224	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0101	0.0154	0.0089
Brugia malayi	steroid hormone receptor	0.0191	0.0383	0.0325
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.009	0.0127	0.0243
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0191	0.0383	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0191	0.0383	0.0335
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0191	0.0383	0.0732
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0191	0.0383	0.0325
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0191	0.0383	0.0335
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.009	0.0127	0.0113
Brugia malayi	Nuclear hormone receptor E75	0.009	0.0127	0.006
Brugia malayi	tailless protein	0.009	0.0127	0.006
Brugia malayi	nuclear hormone receptor family member odr-7	0.009	0.0127	0.006
Echinococcus granulosus	tar DNA binding protein	0.0067	0.0069	0.0131
Schistosoma mansoni	retinoic acid receptor RXR	0.0191	0.0383	0.0609
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0074	0.0085	0.0028
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0069	0.0074	0.0141
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0069	0.0074	0.001
Brugia malayi	Ets-domain containing protein	0.0074	0.0085	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0191	0.0383	0.0335
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0191	0.0383	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0154	0.01
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0105	0.0165	0.0099
Schistosoma mansoni	gabp alpha	0.0074	0.0085	0.0031
Onchocerca volvulus	Protein ultraspiracle homolog	0.0191	0.0383	0.0259
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.0074	0.5
Loa Loa (eye worm)	hypothetical protein	0.009	0.0127	0.0071
Schistosoma mansoni	hypothetical protein	0.0072	0.008	0.0023
Loa Loa (eye worm)	hypothetical protein	0.3803	0.9516	0.9764
Brugia malayi	nuclear receptor NHR-88	0.009	0.0127	0.006
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0191	0.0383	0.0732
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0191	0.0383	0.0325
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0159	0.0302	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0154	0.01
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0191	0.0383	0.0732
Schistosoma mansoni	thyroid hormone receptor	0.0191	0.0383	0.0609
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0165	0.011
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0191	0.0383	0.0732
Loa Loa (eye worm)	steroid hormone receptor	0.0191	0.0383	0.0335
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0191	0.0383	0.0609
Echinococcus multilocularis	microtubule associated protein 2	0.2106	0.5224	1
Echinococcus multilocularis	neuropeptide s receptor	0.0491	0.1139	0.2181
Schistosoma mansoni	alpha-glucosidase	0.0137	0.0246	0.0343
Echinococcus multilocularis	neuropeptide receptor A26	0.0491	0.1139	0.2181
Brugia malayi	MH2 domain containing protein	0.0125	0.0215	0.0152
Echinococcus granulosus	FTZ F1 alpha	0.0191	0.0383	0.0732
Loa Loa (eye worm)	hypothetical protein	0.009	0.0127	0.0071
Loa Loa (eye worm)	DR-78	0.009	0.0127	0.0071
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.009	0.0127	0.0243
Onchocerca volvulus		0.0191	0.0383	0.0259
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0069	0.0074	0.0016
Schistosoma mansoni	nuclear hormone receptor	0.009	0.0127	0.0113
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0069	0.0074	0.5
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.009	0.0127	0.0243
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0154	0.01
Echinococcus granulosus	thyroid hormone receptor alpha	0.009	0.0127	0.0243
Brugia malayi	nuclear hormone receptor family member nhr-6	0.009	0.0127	0.006
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0154	0.01
Brugia malayi	Nuclear hormone receptor-like 1	0.0191	0.0383	0.0325
Onchocerca volvulus		0.0092	0.0132	0.0005
Schistosoma mansoni	nuclear receptor	0.009	0.0127	0.0113
Brugia malayi	ecdysteroid receptor	0.0191	0.0383	0.0325
Loa Loa (eye worm)	hypothetical protein	0.0072	0.008	0.0023
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0159	0.0302	0.0578
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0191	0.0383	0.0609
Loa Loa (eye worm)	hypothetical protein	0.009	0.0127	0.0071
Brugia malayi	ecdysone receptor	0.009	0.0127	0.006
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0191	0.0383	0.0325
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0105	0.0165	0.011
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0191	0.0383	0.0335
Loa Loa (eye worm)	nuclear receptor NHR-67	0.009	0.0127	0.0071
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0159	0.0302	0.0241
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0101	0.0154	0.01
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0191	0.0383	0.0325
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.0074	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0191	0.0383	0.0732
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0191	0.0383	0.0325
Echinococcus granulosus	neuropeptide s receptor	0.0491	0.1139	0.2181
Schistosoma mansoni	RAR-like nuclear receptor	0.0191	0.0383	0.0609
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.3893	0.9744	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0191	0.0383	0.0325
Loa Loa (eye worm)	hypothetical protein	0.009	0.0127	0.0071
Schistosoma mansoni	alpha-glucosidase	0.0137	0.0246	0.0343
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0191	0.0383	0.0335
Loa Loa (eye worm)	hypothetical protein	0.009	0.0127	0.0071
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0191	0.0383	0.0325
Schistosoma mansoni	zinc finger protein	0.009	0.0127	0.0113
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0191	0.0383	0.0732
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.009	0.0127	0.0243
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.0069	0.0011
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0069	0.0074	0.0141
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0191	0.0383	0.0335
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0154	0.01
Brugia malayi	nuclear receptor RXR	0.009	0.0127	0.006
Brugia malayi	Ets-domain containing protein	0.0074	0.0085	0.0017
Schistosoma mansoni	thyroid hormone receptor	0.0191	0.0383	0.0609
Loa Loa (eye worm)	MH2 domain-containing protein	0.0125	0.0215	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0191	0.0383	0.0335
Echinococcus granulosus	GA binding protein alpha chain	0.0074	0.0085	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0191	0.0383	0.0335
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0191	0.0383	0.0609
Brugia malayi	nuclear receptor NHR-88	0.0191	0.0383	0.0325
Loa Loa (eye worm)	hypothetical protein	0.009	0.0127	0.0071
Schistosoma mansoni	coup transcription factor	0.0191	0.0383	0.0609
Loa Loa (eye worm)	hypothetical protein	0.009	0.0127	0.0071
Loa Loa (eye worm)	hypothetical protein	0.009	0.0127	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0191	0.0383	0.0335
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0191	0.0383	0.0335
Brugia malayi	nuclear receptor RXR	0.0101	0.0154	0.0089
Brugia malayi	conserved hypotetical protein	0.009	0.0127	0.006
Brugia malayi	Fli-1 protein	0.0223	0.0464	0.0408
Schistosoma mansoni	nuclear receptor nhr-48	0.009	0.0127	0.0113
Brugia malayi	photoreceptor-specific nuclear receptor	0.0191	0.0383	0.0325
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0191	0.0383	0.0732
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0191	0.0383	0.0325
Loa Loa (eye worm)	RNA binding protein	0.0067	0.0069	0.0011
Echinococcus granulosus	neuropeptide receptor A26	0.0491	0.1139	0.2181
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0191	0.0383	0.0325

Activities

Activity type	Activity value	Assay description	Source	Reference
pA2 (functional)	= 6.31	Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig	ChEMBL.	6104730
pA2 (functional)	= 7.49	The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig	ChEMBL.	6104730
Ratio (functional)	= 15	Bronchoselectivity measured as the antilog of the difference between the tracheal and atrial pA2	ChEMBL.	6104730

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: 361387

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 271134