TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 315.321 | Formula: C17H17NO5
H donors: 1 H acceptors: 3 LogP: 2.3 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COC1=C(OC)C(=O)C(=C(C1=O)C(=O)NCc1ccccc1)C
InChi: 1S/C17H17NO5/c1-10-12(14(20)16(23-3)15(22-2)13(10)19)17(21)18-9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,21)
InChiKey: DTOBULJSTOLWDW-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

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
Onchocerca volvulus		0.0023	0.1346	0.117
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0024	0.1489	0.581
Brugia malayi	intermediate filament protein	0.0026	0.167	0.15
Trichomonas vaginalis	cyclins, putative	0.0041	0.2997	1
Echinococcus multilocularis	cyclins	0.0017	0.0852	0.2332
Toxoplasma gondii	type I fatty acid synthase, putative	0.0017	0.0863	0.3708
Loa Loa (eye worm)	hypothetical protein	0.0041	0.2965	0.2821
Trypanosoma cruzi	cyclin, putative	0.0041	0.2997	0.5
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0026	0.1624	0.6337
Toxoplasma gondii	hypothetical protein	0.0013	0.0482	0.055
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.002	0.1093	0.4267
Onchocerca volvulus		0.0043	0.3096	0.2956
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.167	0.15
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0041	0.2997	0.2854
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0041	0.2997	0.2854
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0016	0.0754	0.2941
Mycobacterium ulcerans	polyketide synthase	0.0024	0.1489	0.581
Loa Loa (eye worm)	cyclin domain-containing protein	0.0017	0.0852	0.0666
Loa Loa (eye worm)	hypothetical protein	0.0026	0.167	0.15
Leishmania major	cyclin	0.0041	0.2997	0.5
Onchocerca volvulus	Fatty acid synthase homolog	0.0044	0.3231	0.3093
Mycobacterium ulcerans	thioesterase TesA	0.002	0.1127	0.4398
Loa Loa (eye worm)	hypothetical protein	0.0012	0.041	0.0215
Echinococcus granulosus	cyclins	0.0017	0.0852	0.2332
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.002	0.1127	0.4398
Echinococcus granulosus	lamin dm0	0.0026	0.167	0.5255
Echinococcus granulosus	cyclins	0.0017	0.0852	0.2332
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.002	0.1065	0.4155
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0026	0.1624	0.6337
Trichomonas vaginalis	cyclins, putative	0.0028	0.1833	0.4577
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0016	0.0726	0.2574
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.002	0.1065	0.4155
Echinococcus multilocularis	lamin dm0	0.0026	0.167	0.5255
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0024	0.1489	0.581
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0578	0.0386
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0041	0.2997	0.5
Echinococcus multilocularis	cyclins	0.0017	0.0852	0.2332
Onchocerca volvulus		0.0026	0.167	0.15
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0014	0.0552	0.2155
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.1346	0.117
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1626	0.1456
Loa Loa (eye worm)	acyl carrier protein	0.0011	0.0316	0.0119
Echinococcus multilocularis	cyclin B3 1	0.0017	0.0852	0.2332
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0026	0.1624	0.6337
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0026	0.1624	0.6337
Echinococcus multilocularis	cyclins	0.0017	0.0852	0.2332
Echinococcus multilocularis	cyclin B	0.0041	0.2997	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0026	0.1624	0.6337
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0017	0.0852	0.0666
Entamoeba histolytica	cyclin, putative	0.0041	0.2997	1
Echinococcus granulosus	cyclin B	0.0041	0.2997	1
Onchocerca volvulus	Huntingtin homolog	0.012	1	1
Loa Loa (eye worm)	fatty acid synthase	0.0024	0.146	0.1286
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1463	0.129
Onchocerca volvulus		0.0041	0.2997	0.2854
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0024	0.1489	0.581
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0578	0.0386
Trichomonas vaginalis	cyclin B, putative	0.0041	0.2997	1
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0037	0.2562	1
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0024	0.1489	0.581
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0026	0.1624	0.6337
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0026	0.1624	0.6337
Loa Loa (eye worm)	hypothetical protein	0.0012	0.041	0.0215
Echinococcus multilocularis	cyclins	0.0017	0.0852	0.2332
Schistosoma mansoni	cyclin B	0.0041	0.2997	1
Mycobacterium leprae	Polyketide synthase Pks13	0.0037	0.2562	1
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0024	0.1489	0.581
Echinococcus granulosus	intermediate filament protein	0.0026	0.167	0.5255
Mycobacterium ulcerans	polyketide synthase	0.0026	0.1624	0.6337
Toxoplasma gondii	type I fatty acid synthase, putative	0.0026	0.1624	1
Trypanosoma brucei	mitotic cyclin 6	0.0041	0.2997	0.5
Trypanosoma cruzi	cyclin, putative	0.0041	0.2997	0.5
Plasmodium falciparum	cyclin	0.0017	0.0852	0.5
Trichomonas vaginalis	cyclins, putative	0.0041	0.2997	1
Echinococcus granulosus	lamin	0.0026	0.167	0.5255
Trichomonas vaginalis	cyclins, putative	0.0041	0.2997	1
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0023	0.1346	0.5254
Echinococcus granulosus	cyclins	0.0017	0.0852	0.2332
Mycobacterium tuberculosis	Probable thioesterase TesA	0.002	0.1127	0.4398
Schistosoma mansoni	lamin	0.0026	0.167	0.5255
Onchocerca volvulus	Huntingtin homolog	0.012	1	1
Echinococcus multilocularis	cyclin b3	0.0017	0.0852	0.2332
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0017	0.0852	0.2332
Trichomonas vaginalis	cyclin A, putative	0.0041	0.2997	1
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0008	0.0064	0.0251
Loa Loa (eye worm)	hypothetical protein	0.012	1	1
Schistosoma mansoni	cyclins	0.0017	0.0852	0.2332
Echinococcus multilocularis	cyclins	0.0017	0.0852	0.2332
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0018	0.0877	0.3424
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0026	0.1624	0.6337
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0016	0.0754	0.2941
Loa Loa (eye worm)	hypothetical protein	0.012	1	1
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.0453	0.0906
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.002	0.1065	0.4155
Echinococcus multilocularis	musashi	0.0026	0.167	0.5255
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0453	0.0259
Trichomonas vaginalis	cyclin B, putative	0.0041	0.2997	1
Giardia lamblia	G2/mitotic-specific cyclin B	0.0041	0.2997	1
Mycobacterium ulcerans	thioesterase	0.002	0.1127	0.4398
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0037	0.2562	1
Trichomonas vaginalis	cyclin B, putative	0.0041	0.2997	1
Echinococcus granulosus	cyclin B3 1	0.0017	0.0852	0.2332
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.167	0.15
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.0453	0.0906
Echinococcus granulosus	cyclins	0.0017	0.0852	0.2332
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0046	0.3432	0.3299
Schistosoma mansoni	cyclin B3	0.0017	0.0852	0.2332
Mycobacterium ulcerans	polyketide synthase Pks9	0.0016	0.0754	0.2941
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.167	0.15
Echinococcus multilocularis	lamin	0.0026	0.167	0.5255
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0023	0.1346	0.117
Loa Loa (eye worm)	hypothetical protein	0.0041	0.2997	0.2854
Schistosoma mansoni	lamin	0.0026	0.167	0.5255
Mycobacterium ulcerans	polyketide synthase Pks13	0.0037	0.2562	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0024	0.1489	0.581
Echinococcus multilocularis	cyclins	0.0017	0.0852	0.2332
Trypanosoma cruzi	cyclin 6, putative	0.0041	0.2997	0.5
Trichomonas vaginalis	cyclins, putative	0.0041	0.2997	1
Schistosoma mansoni	intermediate filament proteins	0.0026	0.167	0.5255
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0024	0.1489	0.581
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.001	0.0196	0.0765
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0024	0.1489	0.581
Echinococcus granulosus	cyclin b3	0.0017	0.0852	0.2332
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0024	0.1489	0.1316
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0017	0.0852	0.2332
Onchocerca volvulus		0.0026	0.167	0.15
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0024	0.1422	0.5551
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0534	0.0342
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0041	0.2997	0.5
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0024	0.1422	0.5551
Echinococcus granulosus	cyclins	0.0017	0.0852	0.2332
Echinococcus multilocularis	cyclins	0.0017	0.0852	0.2332
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0024	0.1489	0.581
Trichomonas vaginalis	cyclin B, putative	0.0041	0.2997	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.2997	0.2854

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 31.91 uM	Inhibitory concentration of the compound was determined for lipid peroxidation in rat	ChEMBL.	15686926

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 317333