TDR Targets

Basic information

Technical information

TDR Targets ID: 1673359
Name: ethyl 2-methyl-7-oxoazepane-2-carboxylate
MW: 199.247 | Formula: C10H17NO3
H donors: 1 H acceptors: 2 LogP: 0.83 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C1(C)CCCCC(=O)N1
InChi: 1S/C10H17NO3/c1-3-14-9(13)10(2)7-5-4-6-8(12)11-10/h3-7H2,1-2H3,(H,11,12)
InChiKey: LLTKFPYOHKLIAH-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

ethyl 2-methyl-7-oxo-azepane-2-carboxylate
2-methyl-7-oxo-2-azepanecarboxylic acid ethyl ester
7-keto-2-methyl-azepane-2-carboxylic acid ethyl ester
NSC622298
NCI60_006483

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
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.1953	0.1953
Echinococcus multilocularis	musashi	0.0027	0.3843	0.4263
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.1953	0.1953
Brugia malayi	nuclear receptor NHR-88	0.002	0.1953	0.1623
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.002	0.1953	0.2167
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.1953	0.1623
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.002	0.1953	0.2167
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.1953	0.1623
Echinococcus multilocularis	ecdysone induced protein 78C	0.002	0.1953	0.2167
Brugia malayi	photoreceptor-specific nuclear receptor	0.002	0.1953	0.1623
Schistosoma mansoni	nuclear hormone receptor	0.002	0.1953	0.1493
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.002	0.1953	0.1493
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.1953	0.1623
Echinococcus granulosus	lamin	0.0027	0.3843	0.4263
Loa Loa (eye worm)	hypothetical protein	0.002	0.1953	0.1953
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.9014	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.9014	0.8974
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0714	0.0792
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.1953	0.1953
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0714	0.0332
Onchocerca volvulus		0.0027	0.3843	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0714	0.0792
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.9014	0.9014
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.1953	0.2167
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.002	0.1953	0.1623
Echinococcus multilocularis	thyroid hormone receptor alpha	0.002	0.1953	0.2167
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.1953	0.1953
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.002	0.1953	0.2167
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.6325	0.7016
Schistosoma mansoni	steroid hormone receptor ad4bp	0.002	0.1953	0.1493
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.002	0.1953	0.1493
Loa Loa (eye worm)	hypothetical protein	0.0027	0.3843	0.3843
Onchocerca volvulus		0.0027	0.3843	1
Schistosoma mansoni	thyroid hormone receptor	0.002	0.1953	0.1493
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0394	0.0394
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.1953	0.1623
Loa Loa (eye worm)	hypothetical protein	0.002	0.1953	0.1953
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0714	0.0714
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.3843	0.359
Echinococcus granulosus	GPCR family 2	0.0016	0.0714	0.0792
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.002	0.1953	0.2167
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.002	0.1953	0.1493
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0714	0.0714
Schistosoma mansoni	retinoic acid receptor RXR	0.002	0.1953	0.1493
Loa Loa (eye worm)	hypothetical protein	0.002	0.1953	0.1953
Schistosoma mansoni	intermediate filament proteins	0.0027	0.3843	0.377
Schistosoma mansoni	lamin	0.0027	0.3843	0.377
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.1953	0.1953
Entamoeba histolytica	hypothetical protein	0.0036	0.6325	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.002	0.1953	0.2167
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.002	0.1953	0.1493
Brugia malayi	nuclear hormone receptor	0.002	0.1953	0.1623
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	1	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0714	0.0792
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.9014	1
Schistosoma mansoni	lamin	0.0027	0.3843	0.377
Brugia malayi	ecdysteroid receptor	0.002	0.1953	0.1623
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.9014	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.002	0.1953	0.1493
Brugia malayi	hypothetical protein	0.0036	0.6325	0.6174
Loa Loa (eye worm)	hypothetical protein	0.002	0.1953	0.1953
Brugia malayi	intermediate filament protein	0.0027	0.3843	0.359
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.5702	0.5525
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.002	0.1953	0.2167
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.1953	0.2167
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.002	0.1953	0.1623
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.9014	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.002	0.1953	0.1493
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.002	0.1953	0.1623
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.1953	0.1953
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.1953	0.2167
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.6325	0.676
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.6325	0.7016
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.002	0.1953	0.2167
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0714	0.0332
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.002	0.1953	0.2167
Echinococcus multilocularis	FTZ F1 alpha	0.002	0.1953	0.2167
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.1953	0.1953
Echinococcus granulosus	ecdysone induced protein 78C	0.002	0.1953	0.2167
Brugia malayi	steroid hormone receptor	0.002	0.1953	0.1623
Echinococcus granulosus	lamin dm0	0.0027	0.3843	0.4263
Schistosoma mansoni	coup transcription factor	0.002	0.1953	0.1493
Entamoeba histolytica	hypothetical protein	0.0036	0.6325	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.5702	0.5702
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.002	0.1953	0.1623
Echinococcus multilocularis	lamin	0.0027	0.3843	0.4263
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0714	0.0792
Loa Loa (eye worm)	hypothetical protein	0.002	0.1953	0.1953
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.9014	1
Echinococcus multilocularis	lamin dm0	0.0027	0.3843	0.4263
Entamoeba histolytica	hypothetical protein	0.0036	0.6325	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.9014	1
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.3843	0.3843
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.3843	0.3843
Loa Loa (eye worm)	hypothetical protein	0.002	0.1953	0.1953
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0714	0.0792
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.1953	0.1623
Loa Loa (eye worm)	hypothetical protein	0.002	0.1953	0.1953
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.1953	0.1623
Loa Loa (eye worm)	hypothetical protein	0.002	0.1953	0.1953
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.002	0.1953	0.2167
Entamoeba histolytica	hypothetical protein	0.0036	0.6325	0.5
Schistosoma mansoni	hypothetical protein	0.0036	0.6325	0.676
Schistosoma mansoni	thyroid hormone receptor	0.002	0.1953	0.1493
Loa Loa (eye worm)	hypothetical protein	0.0026	0.3707	0.3707
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.002	0.1953	0.1623
Schistosoma mansoni	hypothetical protein	0.0034	0.5702	0.6009
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.9014	1
Loa Loa (eye worm)	hypothetical protein	0.0049	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.002	0.1953	0.1623
Brugia malayi	Steroid receptor seven-up type 2	0.002	0.1953	0.1623
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.1953	0.2167
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.002	0.1953	0.1623
Schistosoma mansoni	RAR-like nuclear receptor	0.002	0.1953	0.1493
Echinococcus granulosus	FTZ F1 alpha	0.002	0.1953	0.2167
Brugia malayi	Nuclear hormone receptor-like 1	0.002	0.1953	0.1623
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.1953	0.1953
Echinococcus granulosus	intermediate filament protein	0.0027	0.3843	0.4263

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1995770

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1673359