TDR Targets

Basic information

Technical information

TDR Targets ID: 1648735
Name: methyl 7-cyano-2-oxo-3-oxabicyclo[2.2.2]oct-5 -ene-5-carboxylate
MW: 207.183 | Formula: C10H9NO4
H donors: 0 H acceptors: 3 LogP: -0.06 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#CC1CC2OC(=O)C1C=C2C(=O)OC
InChi: 1S/C10H9NO4/c1-14-9(12)7-3-6-5(4-11)2-8(7)15-10(6)13/h3,5-6,8H,2H2,1H3
InChiKey: XNOXMRKXEHGROW-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

7-cyano-2-oxo-3-oxabicyclo[2.2.2]oct-5-ene-5-carboxylic acid methyl ester
7-cyano-2-keto-3-oxabicyclo[2.2.2]oct-5-ene-5-carboxylic acid methyl ester
NCI60_012955
AIDS-136691
AIDS136691
Methyl 8-cyano-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate
NSC638791

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
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0067	0.139
Brugia malayi	Nuclear hormone receptor E75	0.0072	0.2301	0.2301
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0152	0.5724	1
Brugia malayi	hypothetical protein	0.0072	0.2301	0.2301
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0072	0.2301	0.301
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0152	0.5724	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.008	0.2668	0.1071
Brugia malayi	photoreceptor-specific nuclear receptor	0.0152	0.5724	0.5724
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0152	0.5724	0.5724
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0345	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.008	0.2668	0.1071
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0827	0.0827
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0152	0.5724	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0152	0.5724	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0345	0.028
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0152	0.5724	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2301	0.2249
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0345	0.028
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1559	0.1502
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0345	0.5
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0345	1
Brugia malayi	Steroid receptor seven-up type 2	0.0152	0.5724	0.5724
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0152	0.5724	0.5724
Brugia malayi	hypothetical protein	0.008	0.2668	0.2668
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0072	0.2301	0.2301
Brugia malayi	hypothetical protein	0.008	0.2668	0.2668
Schistosoma mansoni	nuclear hormone receptor	0.0072	0.2301	0.301
Loa Loa (eye worm)	hypothetical protein	0.008	0.2668	0.2618
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0345	0.5
Schistosoma mansoni	nuclear receptor nhr-48	0.0072	0.2301	0.301
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0152	0.5724	0.5724
Loa Loa (eye worm)	hypothetical protein	0.0152	0.5724	0.5696
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0072	0.2301	0.2301
Onchocerca volvulus	Bile acid receptor homolog	0.0152	0.5724	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2301	0.2249
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0152	0.5724	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0152	0.5724	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0152	0.5724	0.5724
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0152	0.5724	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0345	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0152	0.5724	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0067	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0152	0.5724	0.5696
Loa Loa (eye worm)	hypothetical protein	0.0152	0.5724	0.5696
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0345	0.5
Brugia malayi	steroid hormone receptor	0.0152	0.5724	0.5724
Schistosoma mansoni	nuclear receptor	0.0072	0.2301	0.301
Brugia malayi	Nuclear hormone receptor-like 1	0.0152	0.5724	0.5724
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0415	0.5
Loa Loa (eye worm)	hypothetical protein	0.008	0.2668	0.2618
Schistosoma mansoni	thyroid hormone receptor	0.0152	0.5724	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2301	0.2249
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2301	0.2249
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0152	0.5724	0.5724
Loa Loa (eye worm)	hypothetical protein	0.0152	0.5724	0.5696
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0072	0.2301	0.2249
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0345	1
Loa Loa (eye worm)	hypothetical protein	0.0152	0.5724	0.5696
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.1559	0.1559
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0415	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2301	0.2249
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0253	1	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2301	0.2249
Brugia malayi	tailless protein	0.0072	0.2301	0.2301
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0152	0.5724	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0152	0.5724	1
Schistosoma mansoni	nuclear receptor	0.0072	0.2301	0.301
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0072	0.2301	0.3636
Schistosoma mansoni	nuclear hormone receptor	0.0072	0.2301	0.301
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0827	0.0765
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0072	0.2301	0.301
Loa Loa (eye worm)	hypothetical protein	0.008	0.2668	0.2618
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0152	0.5724	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0345	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0152	0.5724	0.5696
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0072	0.2301	0.2249
Schistosoma mansoni	retinoic acid receptor RXR	0.0152	0.5724	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0152	0.5724	0.5724
Brugia malayi	ecdysone receptor	0.0072	0.2301	0.2301
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0152	0.5724	1
Brugia malayi	hypothetical protein	0.0072	0.2301	0.2301
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0415	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0152	0.5724	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.008	0.2668	0.3759
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0345	0.0345
Brugia malayi	nuclear hormone receptor	0.0152	0.5724	0.5724
Loa Loa (eye worm)	hypothetical protein	0.0152	0.5724	0.5696
Loa Loa (eye worm)	DR-78	0.0072	0.2301	0.2249
Brugia malayi	nuclear receptor NHR-88	0.0072	0.2301	0.2301
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0072	0.2301	0.3636
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.1559	0.1559
Loa Loa (eye worm)	hypothetical protein	0.0152	0.5724	0.5696
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0152	0.5724	0.5724
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.008	0.2668	0.3759
Brugia malayi	nuclear hormone receptor family member odr-7	0.0072	0.2301	0.2301
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0152	0.5724	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2301	0.2249
Onchocerca volvulus		0.0152	0.5724	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0152	0.5724	0.5696
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2301	0.2249
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0415	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0415	0.035
Brugia malayi	nuclear receptor NHR-88	0.0152	0.5724	0.5724
Brugia malayi	nuclear hormone receptor	0.0072	0.2301	0.2301
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0152	0.5724	0.5724
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0345	0.028
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0345	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0152	0.5724	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0345	0.0345
Loa Loa (eye worm)	hypothetical protein	0.008	0.2668	0.2618
Brugia malayi	Nuclear hormone receptor-like 1	0.008	0.2668	0.2668
Schistosoma mansoni	RAR-like nuclear receptor	0.0152	0.5724	1
Brugia malayi	nuclear receptor NHR-67	0.0072	0.2301	0.2301
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0152	0.5724	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0152	0.5724	1
Brugia malayi	Nuclear hormone receptor-like 1	0.008	0.2668	0.2668
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0152	0.5724	0.5724
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0152	0.5724	1
Loa Loa (eye worm)	hypothetical protein	0.0152	0.5724	0.5696
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0152	0.5724	0.5724
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0415	0.5
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0345	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0152	0.5724	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0152	0.5724	1
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0345	1
Onchocerca volvulus		0.0072	0.2301	0.3636
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2301	0.2249
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0152	0.5724	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0152	0.5724	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0345	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0152	0.5724	0.5724
Brugia malayi	nuclear receptor RXR	0.008	0.2668	0.2668
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0152	0.5724	0.5724
Loa Loa (eye worm)	hypothetical protein	0.008	0.2668	0.2618
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0415	0.5
Loa Loa (eye worm)	hypothetical protein	0.0152	0.5724	0.5696
Loa Loa (eye worm)	nuclear hormone receptor	0.0072	0.2301	0.2249
Leishmania major	hypothetical protein, conserved	0.0027	0.0415	1
Schistosoma mansoni	coup transcription factor	0.0152	0.5724	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0345	0.5
Brugia malayi	orphan nuclear receptor NR2E1	0.0072	0.2301	0.2301
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0152	0.5724	0.5696
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2301	0.2249
Schistosoma mansoni	zinc finger protein	0.0072	0.2301	0.301
Echinococcus granulosus	ecdysone induced protein 78C	0.0152	0.5724	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0152	0.5724	0.5696
Echinococcus granulosus	FTZ F1 alpha	0.0152	0.5724	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0152	0.5724	0.5696
Brugia malayi	Nuclear hormone receptor E75	0.0072	0.2301	0.2301
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0345	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0152	0.5724	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0152	0.5724	0.5696
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2301	0.2249
Echinococcus multilocularis	ecdysone induced protein 78C	0.0152	0.5724	1
Loa Loa (eye worm)	steroid hormone receptor	0.0152	0.5724	0.5696
Brugia malayi	hypothetical protein	0.0027	0.0415	0.0415
Schistosoma mansoni	thyroid hormone receptor	0.0152	0.5724	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.008	0.2668	0.2618
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0345	0.0345
Brugia malayi	conserved hypotetical protein	0.0072	0.2301	0.2301
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.1559	0.1502
Brugia malayi	ecdysteroid receptor	0.0152	0.5724	0.5724
Brugia malayi	nuclear receptor RXR	0.0072	0.2301	0.2301
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2301	0.2249
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0415	1
Onchocerca volvulus		0.0072	0.2301	0.3636
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0152	0.5724	0.5724
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0345	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0152	0.5724	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2301	0.2249

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 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 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 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 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 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 SF-539 Central Nervous System 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 SK-MEL-5 Melanoma 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: CHEMBL1984214

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 1648735