TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 274.312 | Formula: C16H18O4
H donors: 0 H acceptors: 2 LogP: 2.1 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)O[C@H]1CC=C2[C@]([C@H]1C)(C)CC1=CC(=O)OC1=C2
InChi: 1S/C16H18O4/c1-9-13(19-10(2)17)5-4-12-7-14-11(6-15(18)20-14)8-16(9,12)3/h4,6-7,9,13H,5,8H2,1-3H3/t9-,13-,16+/m0/s1
InChiKey: AWSBDWXEMDMGSR-UOWOHEGISA-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
Brugia malayi	ecdysteroid receptor	0.0053	0.1624	0.1624
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1496	0.1496
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0182	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0053	0.1624	0.1827
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0053	0.1624	0.1827
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1496	0.1496
Echinococcus multilocularis	geminin	0.0165	0.8888	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0053	0.1624	0.1624
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0182	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0053	0.1624	0.1624
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0053	0.1624	0.1827
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0053	0.1624	0.1624
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1624	0.1624
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0053	0.1624	0.1624
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0182	1	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0053	0.1624	0.1827
Brugia malayi	Animal haem peroxidase family protein	0.0051	0.1496	0.1496
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0053	0.1624	0.1827
Brugia malayi	Steroid receptor seven-up type 2	0.0053	0.1624	0.1624
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.1331	0.1331
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1496	0.1496
Schistosoma mansoni	RAR-like nuclear receptor	0.0053	0.1624	0.1827
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0053	0.1624	0.1827
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0053	0.1624	0.1624
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0053	0.1624	0.1827
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1496	0.1496
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1496	0.1496
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1331	0.1331
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.1331	0.1331
Onchocerca volvulus	Bile acid receptor homolog	0.0053	0.1624	0.0151
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0053	0.1624	0.1624
Onchocerca volvulus		0.0182	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0053	0.1624	0.1827
Schistosoma mansoni	peroxidasin	0.0051	0.1496	0.1683
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0053	0.1624	0.1624
Brugia malayi	hypothetical protein	0.0051	0.1496	0.1496
Echinococcus granulosus	FTZ F1 alpha	0.0053	0.1624	0.1827
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0053	0.1624	0.1624
Brugia malayi	steroid hormone receptor	0.0053	0.1624	0.1624
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0053	0.1624	0.1827
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0053	0.1624	0.1624
Loa Loa (eye worm)	blistered cuticle protein 3	0.0051	0.1496	0.1496
Echinococcus granulosus	ecdysone induced protein 78C	0.0053	0.1624	0.1827
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1624	0.1624
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0182	1	1
Echinococcus granulosus	geminin	0.0165	0.8888	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0053	0.1624	0.1624
Onchocerca volvulus		0.0053	0.1624	0.0151
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1496	0.1496
Brugia malayi	Peroxidasin	0.0051	0.1496	0.1496
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0053	0.1624	0.1827
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0053	0.1624	0.1624
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0053	0.1624	0.1827
Schistosoma mansoni	retinoic acid receptor RXR	0.0053	0.1624	0.1827
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0182	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0053	0.1624	0.1827
Brugia malayi	Animal haem peroxidase family protein	0.0051	0.1496	0.1496
Schistosoma mansoni	hypothetical protein	0.0033	0.0335	0.0377
Schistosoma mansoni	hypothetical protein	0.0165	0.8888	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1624	0.1624
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1624	0.1624
Loa Loa (eye worm)	hypothetical protein	0.008	0.34	0.34
Brugia malayi	Animal haem peroxidase family protein	0.0051	0.1496	0.1496
Schistosoma mansoni	peroxidasin	0.0051	0.1496	0.1683
Brugia malayi	Blistered cuticle protein 3	0.0051	0.1496	0.1496
Brugia malayi	photoreceptor-specific nuclear receptor	0.0053	0.1624	0.1624
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0053	0.1624	0.1624
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1496	0.1496
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.1331	0.1331
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1496	0.1496
Loa Loa (eye worm)	animal heme peroxidase	0.0051	0.1496	0.1496
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1215	0.1367
Loa Loa (eye worm)	animal heme peroxidase	0.0051	0.1496	0.1496
Schistosoma mansoni	hypothetical protein	0.0165	0.8888	1
Schistosoma mansoni	coup transcription factor	0.0053	0.1624	0.1827
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1496	0.1496
Brugia malayi	nuclear hormone receptor	0.0053	0.1624	0.1624
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0335	0.0335
Trypanosoma cruzi	hypothetical protein, conserved	0.0056	0.1825	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0053	0.1624	0.1827
Echinococcus multilocularis	FTZ F1 alpha	0.0053	0.1624	0.1827
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0053	0.1624	0.1624
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1624	0.1624
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0053	0.1624	0.1624
Brugia malayi	Nuclear hormone receptor-like 1	0.0053	0.1624	0.1624
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0053	0.1624	0.1827
Schistosoma mansoni	thyroid hormone receptor	0.0053	0.1624	0.1827
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0053	0.1624	0.1624
Brugia malayi	Animal haem peroxidase family protein	0.0051	0.1496	0.1496
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1624	0.1624
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0053	0.1624	0.1827
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1624	0.1624
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0182	1	1
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0126	0.6357	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0053	0.1624	0.1624
Schistosoma mansoni	thyroid hormone receptor	0.0053	0.1624	0.1827
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0053	0.1624	0.1827
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1215	0.1367
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0053	0.1624	0.1827
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1496	0.1496
Trypanosoma cruzi	hypothetical protein, conserved	0.0056	0.1825	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0053	0.1624	0.1624
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1496	0.1496
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0053	0.1624	0.1624
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0182	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0053	0.1624	0.1827
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0182	1	1
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0182	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0053	0.1624	0.1624
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1215	0.1367
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1215	0.1367
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0182	1	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1496	0.1496
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0053	0.1624	0.1624
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1215	0.1367
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1215	0.1367
Echinococcus granulosus	peroxidasin	0.0051	0.1496	0.1683
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0053	0.1624	0.1827
Loa Loa (eye worm)	animal heme peroxidase	0.0051	0.1496	0.1496
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0053	0.1624	0.1827
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1215	0.1367
Onchocerca volvulus	Protein ultraspiracle homolog	0.0053	0.1624	0.0151
Echinococcus multilocularis	peroxidasin	0.0051	0.1496	0.1683
Leishmania major	hypothetical protein, conserved	0.0056	0.1825	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0051	0.1496	0.1496
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1496	0.1496
Brugia malayi	nuclear receptor NHR-88	0.0053	0.1624	0.1624
Brugia malayi	Animal haem peroxidase family protein	0.0051	0.1496	0.1496
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0053	0.1624	0.0151
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0335	0.0335
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.1215	0.1215
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0053	0.1624	0.1827
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0056	0.1825	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1496	0.1496
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.1215	0.1215
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0053	0.1624	0.1827
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0053	0.1624	0.1827
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0053	0.1624	0.1624
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1624	0.1624
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0182	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
RBA (binding)	= 1.2	Relative Binding affinity(RBA) to human progesterone receptor(PR) compared to PF1092A; (RBA= IC50 of PF1092A/ IC50 of test compound at human PR)	ChEMBL.	10406651

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.

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

Detailed information for compound 80819