TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 251.278 | Formula: C13H17NO4
H donors: 0 H acceptors: 3 LogP: 0.55 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC(CC(=O)[C@H]1O[C@]21C(=O)C=C(N(C2=O)C)C)C
InChi: 1S/C13H17NO4/c1-7(2)5-9(15)11-13(18-11)10(16)6-8(3)14(4)12(13)17/h6-7,11H,5H2,1-4H3/t11-,13+/m1/s1
InChiKey: FCRRTSWCPQGWLD-YPMHNXCESA-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

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)	hypothetical protein	0.021	0.4396	0.438
Plasmodium vivax	SET domain protein, putative	0.0031	0.0028	0.5
Onchocerca volvulus	Phospholipase A2 homolog	0.0093	0.1535	0.1512
Loa Loa (eye worm)	hypothetical protein	0.021	0.4396	0.438
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.0075	0.1117	0.5
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0683	0.0657
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0111	0.1982	0.2291
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1982	0.1959
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.021	0.4396	0.438
Brugia malayi	hypothetical protein	0.0058	0.0683	0.1389
Loa Loa (eye worm)	nuclear hormone receptor	0.0099	0.1692	0.1669
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.021	0.4396	0.9257
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.0075	0.1117	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.021	0.4396	0.9257
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0075	0.1117	1
Echinococcus multilocularis	expressed protein	0.0384	0.8651	1
Schistosoma mansoni	nuclear hormone receptor	0.0099	0.1692	0.3527
Loa Loa (eye worm)	hypothetical protein	0.021	0.4396	0.438
Schistosoma mansoni	thyroid hormone receptor	0.021	0.4396	0.9257
Trichomonas vaginalis	set domain proteins, putative	0.0244	0.5226	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0214	0.4504	0.4489
Loa Loa (eye worm)	hypothetical protein	0.021	0.4396	0.438
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0099	0.1692	0.1956
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1692	0.1669
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.021	0.4396	0.438
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1692	0.1669
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.021	0.4396	0.9257
Brugia malayi	hypothetical protein	0.0099	0.1692	0.3527
Brugia malayi	photoreceptor-specific nuclear receptor	0.021	0.4396	0.9257
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.021	0.4396	0.9257
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.021	0.4396	0.5065
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.021	0.4396	0.9257
Echinococcus granulosus	ecdysone induced protein 78C	0.021	0.4396	0.5081
Brugia malayi	hypothetical protein	0.0099	0.1692	0.3527
Brugia malayi	nuclear hormone receptor	0.0099	0.1692	0.3527
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1692	0.1669
Brugia malayi	tailless protein	0.0099	0.1692	0.3527
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0111	0.1982	0.4141
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1982	0.1959
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0099	0.1692	0.193
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.0075	0.1117	0.5
Echinococcus granulosus	nuclear receptor nhr 48	0.0099	0.1692	0.1956
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1692	0.1669
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.021	0.4396	0.5081
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0099	0.1692	0.1956
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.021	0.4396	0.9257
Schistosoma mansoni	RAR-like nuclear receptor	0.021	0.4396	0.9257
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0099	0.1692	0.1956
Brugia malayi	hypothetical protein	0.0111	0.1982	0.4141
Onchocerca volvulus	Bile acid receptor homolog	0.021	0.4396	0.438
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.021	0.4396	0.5065
Loa Loa (eye worm)	prolyl oligopeptidase	0.0224	0.4746	0.4732
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1692	0.1669
Schistosoma mansoni	retinoic acid receptor RXR	0.021	0.4396	0.9257
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0224	0.4746	1
Schistosoma mansoni	hypothetical protein	0.0175	0.3554	0.7473
Brugia malayi	Steroid receptor seven-up type 2	0.021	0.4396	0.9257
Brugia malayi	nuclear receptor NHR-67	0.0099	0.1692	0.3527
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.021	0.4396	0.5081
Echinococcus multilocularis	thyroid hormone receptor alpha	0.021	0.4396	0.5065
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0099	0.1692	0.1669
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.021	0.4396	0.5081
Schistosoma mansoni	nuclear receptor	0.0099	0.1692	0.3527
Echinococcus multilocularis	nuclear receptor nhr 48	0.0099	0.1692	0.193
Brugia malayi	nuclear receptor NHR-88	0.0099	0.1692	0.3527
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1692	0.1669
Onchocerca volvulus	Phospholipase A2 homolog	0.044	1	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0099	0.1692	0.193
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1692	0.1669
Schistosoma mansoni	coup transcription factor	0.021	0.4396	0.9257
Loa Loa (eye worm)	steroid hormone receptor	0.021	0.4396	0.438
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0099	0.1692	0.193
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0099	0.1692	0.1669
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.021	0.4396	0.5081
Echinococcus granulosus	thyroid hormone receptor alpha	0.0099	0.1692	0.1956
Schistosoma mansoni	nuclear receptor nhr-48	0.0099	0.1692	0.3527
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.021	0.4396	0.438
Schistosoma mansoni	nuclear hormone receptor	0.021	0.4396	0.9257
Onchocerca volvulus		0.0099	0.1692	0.1669
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.0075	0.1117	0.5
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0099	0.1692	0.193
Schistosoma mansoni	zinc finger protein	0.0099	0.1692	0.3527
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0099	0.1692	0.3527
Schistosoma mansoni	nuclear receptor	0.0099	0.1692	0.3527
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0099	0.1692	0.3527
Brugia malayi	nuclear receptor NHR-88	0.021	0.4396	0.9257
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.021	0.4396	0.9257
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.021	0.4396	0.9257
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.021	0.4396	0.9257
Echinococcus granulosus	geminin	0.0175	0.3554	0.4108
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1982	0.1959
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0028	0.0032
Schistosoma mansoni	thyroid hormone receptor	0.021	0.4396	0.9257
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1692	0.1669
Loa Loa (eye worm)	hypothetical protein	0.021	0.4396	0.438
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0075	0.1117	0.1291
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.021	0.4396	0.9257
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.021	0.4396	0.5065
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1692	0.1669
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0111	0.1982	0.2266
Brugia malayi	Pre-SET motif family protein	0.0214	0.4504	0.9486
Brugia malayi	orphan nuclear receptor NR2E1	0.0099	0.1692	0.3527
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1692	0.1669
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.021	0.4396	0.438
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.021	0.4396	0.5065
Brugia malayi	steroid hormone receptor	0.021	0.4396	0.9257
Brugia malayi	ecdysteroid receptor	0.021	0.4396	0.9257
Brugia malayi	prolyl oligopeptidase family protein	0.0224	0.4746	1
Brugia malayi	Phospholipase A2 family protein	0.0093	0.1535	0.3195
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.021	0.4396	0.9257
Echinococcus multilocularis	ecdysone induced protein 78C	0.021	0.4396	0.5065
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1692	0.1669
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.021	0.4396	0.438
Loa Loa (eye worm)	DR-78	0.0099	0.1692	0.1669
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.021	0.4396	0.5081
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.021	0.4396	0.5081
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0099	0.1692	0.3527
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.021	0.4396	0.9257
Brugia malayi	conserved hypotetical protein	0.0099	0.1692	0.3527
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0111	0.1982	0.1959
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.021	0.4396	0.9257
Brugia malayi	Nuclear hormone receptor E75	0.0099	0.1692	0.3527
Brugia malayi	prolyl oligopeptidase family protein	0.0075	0.1117	0.2308
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.021	0.4396	0.9257
Loa Loa (eye worm)	transcription factor SMAD2	0.0124	0.2291	0.2269
Brugia malayi	Nuclear hormone receptor-like 1	0.021	0.4396	0.9257
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.021	0.4396	0.9257
Schistosoma mansoni	steroid hormone receptor ad4bp	0.021	0.4396	0.9257
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0224	0.4746	0.5472
Echinococcus granulosus	expressed protein	0.0384	0.8651	1
Echinococcus multilocularis	FTZ F1 alpha	0.021	0.4396	0.5065
Loa Loa (eye worm)	MH2 domain-containing protein	0.0124	0.2291	0.2269
Loa Loa (eye worm)	hypothetical protein	0.021	0.4396	0.438
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0099	0.1692	0.1956
Schistosoma mansoni	nuclear hormone receptor	0.0099	0.1692	0.3527
Brugia malayi	Nuclear hormone receptor E75	0.0099	0.1692	0.3527
Brugia malayi	ecdysone receptor	0.0099	0.1692	0.3527
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.021	0.4396	0.438
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.021	0.4396	0.9257
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1982	0.1959
Loa Loa (eye worm)	hypothetical protein	0.021	0.4396	0.438
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0099	0.1692	0.1669
Schistosoma mansoni	hypothetical protein	0.0175	0.3554	0.7473
Brugia malayi	Nuclear hormone receptor-like 1	0.0111	0.1982	0.4141
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.021	0.4396	0.9257
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.021	0.4396	0.5065
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.0075	0.1117	0.1263
Onchocerca volvulus		0.0099	0.1692	0.1669
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0075	0.1117	0.5
Brugia malayi	nuclear receptor RXR	0.0111	0.1982	0.4141
Brugia malayi	nuclear hormone receptor family member odr-7	0.0099	0.1692	0.3527
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0099	0.1692	0.3527
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.021	0.4396	0.9257
Brugia malayi	Nuclear hormone receptor-like 1	0.0111	0.1982	0.4141
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0099	0.1692	0.193
Loa Loa (eye worm)	hypothetical protein	0.0093	0.1535	0.1512
Brugia malayi	nuclear hormone receptor	0.021	0.4396	0.9257
Echinococcus multilocularis	geminin	0.0175	0.3554	0.4089
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0075	0.1117	0.2308
Brugia malayi	hypothetical protein	0.0111	0.1982	0.4141
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0224	0.4746	0.4732
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0099	0.1692	0.1669
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1692	0.1669
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1692	0.1669
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.021	0.4396	0.5081
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.021	0.4396	0.438
Brugia malayi	nuclear receptor RXR	0.0099	0.1692	0.3527
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0111	0.1982	0.4141
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.021	0.4396	0.5065
Onchocerca volvulus	Protein ultraspiracle homolog	0.021	0.4396	0.438
Onchocerca volvulus		0.021	0.4396	0.438
Loa Loa (eye worm)	hypothetical protein	0.021	0.4396	0.438
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1982	0.1959
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.021	0.4396	0.438
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.021	0.4396	0.9257
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0224	0.4746	0.5487
Echinococcus granulosus	FTZ F1 alpha	0.021	0.4396	0.5081
Onchocerca volvulus		0.0244	0.5226	0.5213
Brugia malayi	MH2 domain containing protein	0.0124	0.2291	0.4796

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 6.3 ug ml-1	Tested for antifungal activity against Alternaria solani	ChEMBL.	7359536
MIC (functional)	= 12.5 ug ml-1	Tested in vitro for antibacterial activity against Staphylococcus aureus	ChEMBL.	7359536
MIC (functional)	= 12.5 ug ml-1	Tested in vitro for antibacterial activity against Proteus volgaris	ChEMBL.	7359536
MIC (functional)	= 50 ug ml-1	Tested in vitro for antibacterial activity against Klebsiella pneumoniae	ChEMBL.	7359536
MIC (functional)	= 100 ug ml-1	Tested in vitro for antibacterial activity against Bordetella bronchiseptica	ChEMBL.	7359536
MIC (functional)	> 100 ug ml-1	Tested in vitro for antibacterial activity against Aerobacter aerogenes	ChEMBL.	7359536
MIC (functional)	= 100 ug ml-1	Tested in vitro for antibacterial activity against Escherichia coli	ChEMBL.	7359536
MIC (functional)	> 100 ug ml-1	Tested in vitro for antibacterial activity against Pseudomonas aeruginosa	ChEMBL.	7359536
MIC (functional)	> 100 ug ml-1	Tested for antifungal activity against Aspergillus niger	ChEMBL.	7359536
MIC (functional)	= 100 ug ml-1	Tested in vitro for antibacterial activity against Escherichia coli	ChEMBL.	7359536

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: CHEMBL302476

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 109931