TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 589.632 | Formula: C33H35NO9
H donors: 1 H acceptors: 3 LogP: 3.67 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)/C=C/c1cc(OC)c(c(c1)OC)C(=O)C
InChi: 1S/C33H35NO9/c1-18(35)30-26(39-3)14-19(15-27(30)40-4)8-13-29(37)34-23-11-9-20-16-28(41-5)32(42-6)33(43-7)31(20)21-10-12-25(38-2)24(36)17-22(21)23/h8,10,12-17,23H,9,11H2,1-7H3,(H,34,37)/b13-8+/t23-/m0/s1
InChiKey: UPQOSEOIVXZJLN-NWMLYGLHSA-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
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0016	0.0039	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0039	0.0039
Brugia malayi	photoreceptor-specific nuclear receptor	0.0016	0.0039	0.0007
Echinococcus multilocularis	lamin dm0	0.003	0.0271	0.0937
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0037	0.0402	0.5
Leishmania major	squalene monooxygenase-like protein	0.0258	0.4188	0.5
Onchocerca volvulus		0.003	0.0271	0.1098
Trypanosoma cruzi	squalene monooxygenase, putative	0.0258	0.4188	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0016	0.0039	0.0107
Entamoeba histolytica	hypothetical protein	0.0037	0.0402	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0043	0.051	0.2167
Entamoeba histolytica	hypothetical protein	0.0037	0.0402	0.5
Brugia malayi	ecdysteroid receptor	0.0016	0.0039	0.0007
Schistosoma mansoni	intermediate filament proteins	0.003	0.0271	0.1086
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0016	0.0039	0.0107
Trypanosoma cruzi	squalene monooxygenase, putative	0.0258	0.4188	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.0039	0.0007
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0177	0.2806	1
Trypanosoma brucei	squalene monooxygenase, putative	0.0258	0.4188	0.5
Schistosoma mansoni	hypothetical protein	0.0057	0.0736	0.3195
Echinococcus granulosus	jun protein	0.0177	0.2806	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0016	0.0039	0.0107
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0016	0.0039	0.0034
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0016	0.0039	0.0007
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0032	0.0081
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.004	0.0447	0.1565
Loa Loa (eye worm)	intermediate filament protein	0.003	0.0271	0.0271
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0016	0.0039	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0039	0.0039
Echinococcus multilocularis	lamin	0.003	0.0271	0.0937
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0016	0.0039	0.0107
Schistosoma mansoni	nuclear hormone receptor	0.0016	0.0039	0.0034
Echinococcus multilocularis	ecdysone induced protein 78C	0.0016	0.0039	0.0107
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0609	0.0579
Loa Loa (eye worm)	cytochrome P450 family protein	0.0053	0.0667	0.0667
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.004	0.0447	0.1565
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0177	0.2806	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0016	0.0036	0.0004
Echinococcus granulosus	intermediate filament protein	0.003	0.0271	0.0937
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0609	0.0579
Onchocerca volvulus		0.003	0.0271	0.1098
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0016	0.0039	0.0039
Schistosoma mansoni	voltage-gated potassium channel	0.0043	0.051	0.2167
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0032	0.0032
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0609	0.0609
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0609	0.0609
Schistosoma mansoni	hypothetical protein	0.0034	0.0342	0.1406
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0402	0.1406
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0039	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0596	1	1
Brugia malayi	intermediate filament protein	0.003	0.0271	0.024
Echinococcus multilocularis	jun protein	0.0177	0.2806	1
Brugia malayi	Steroid receptor seven-up type 2	0.0016	0.0039	0.0007
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0016	0.0039	0.0007
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.0271	0.024
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0032	0.0081
Brugia malayi	steroid hormone receptor	0.0016	0.0039	0.0007
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0016	0.0039	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0039	0.0039
Echinococcus granulosus	GPCR family 2	0.0016	0.0032	0.0081
Loa Loa (eye worm)	steroid hormone receptor	0.0016	0.0039	0.0039
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0016	0.0039	0.0007
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0032	0.0081
Entamoeba histolytica	hypothetical protein	0.0037	0.0402	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0016	0.0039	0.0039
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0016	0.0039	0.0107
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0016	0.0039	0.0007
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0016	0.0039	0.0107
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0402	0.1406
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0016	0.0039	0.0107
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0016	0.0039	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0039	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0342	0.0342
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0037	0.0402	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0016	0.0039	0.0034
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0016	0.0039	0.0007
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0016	0.0039	0.0034
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0016	0.0039	0.0034
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0016	0.0039	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0039	0.0039
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0016	0.0039	0.0007
Schistosoma mansoni	lamin	0.003	0.0271	0.1086
Brugia malayi	hypothetical protein	0.0037	0.0402	0.0372
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0016	0.0039	0.0107
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0016	0.0039	0.0034
Loa Loa (eye worm)	hypothetical protein	0.003	0.0271	0.0271
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0016	0.0039	0.0007
Brugia malayi	hypothetical protein	0.0139	0.2153	0.2128
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.0271	0.0271
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0032	0.0081
Brugia malayi	bZIP transcription factor family protein	0.0177	0.2806	0.2783
Brugia malayi	Cytochrome P450 family protein	0.0053	0.0667	0.0637
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0016	0.0039	0.0039
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0036	0.0036
Echinococcus granulosus	lamin	0.003	0.0271	0.0937
Echinococcus multilocularis	musashi	0.003	0.0271	0.0937
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0009	0.0009
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0032	0.0081
Entamoeba histolytica	hypothetical protein	0.0037	0.0402	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0016	0.0039	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0357	0.0357
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0032	0.0032
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0016	0.0039	0.0107
Schistosoma mansoni	RAR-like nuclear receptor	0.0016	0.0039	0.0034
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0016	0.0039	0.0107
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0016	0.0039	0.0039
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0016	0.0039	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0172	0.2722	0.2722
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0016	0.0039	0.0107
Schistosoma mansoni	thyroid hormone receptor	0.0016	0.0039	0.0034
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.004	0.0447	0.0416
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0016	0.0039	0.0107
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0016	0.0039	0.0007
Echinococcus granulosus	lamin dm0	0.003	0.0271	0.0937
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0039	0.0039
Schistosoma mansoni	hypothetical protein	0.0037	0.0402	0.1681
Echinococcus granulosus	FTZ F1 alpha	0.0016	0.0039	0.0107
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0016	0.0039	0.0007
Schistosoma mansoni	coup transcription factor	0.0016	0.0039	0.0034
Brugia malayi	nuclear receptor NHR-88	0.0016	0.0039	0.0007
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0342	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0039	0.0039
Schistosoma mansoni	jun-related protein	0.0144	0.2236	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0016	0.0039	0.0007
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0016	0.0039	0.0039
Onchocerca volvulus		0.0139	0.2153	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0016	0.0039	0.0107
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.004	0.0447	0.0447
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0402	0.1681
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0016	0.0039	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0262	0.0262
Brugia malayi	nuclear hormone receptor	0.0016	0.0039	0.0007
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0016	0.0039	0.0107
Schistosoma mansoni	hypothetical protein	0.0144	0.2236	1
Echinococcus multilocularis	FTZ F1 alpha	0.0016	0.0039	0.0107
Schistosoma mansoni	thyroid hormone receptor	0.0016	0.0039	0.0034
Schistosoma mansoni	lamin	0.003	0.0271	0.1086
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0016	0.0039	0.0039

Activities

Activity type	Activity value	Assay description	Source	Reference
Binding (binding)	= 69 %	Percentage by which binding is reduced at 25 microM in rat brain microtubule protein	ChEMBL.	6620299
Binding (binding)	= 69 %	Percentage by which binding is reduced at 25 microM in rat brain microtubule protein	ChEMBL.	6620299

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 37214