TDR Targets

Basic information

Technical information

TDR Targets ID: 1604407
Name: tetramethyl (1R,5R,7R,8S,9S)-3-[(E)-3-(4-chlo rophenyl)prop-2-enoyl]oxy-1-hydroxy-7-methylb icyclo[3.3.1]non-3-ene-2,4,8,9-tetracarboxyla te
MW: 564.966 | Formula: C27H29ClO11
H donors: 1 H acceptors: 6 LogP: 3.07 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)C1=C(OC(=O)/C=C/c2ccc(cc2)Cl)C(C(=O)OC)[C@@]2([C@H]([C@H]1C[C@H]([C@@H]2C(=O)OC)C)C(=O)OC)O
InChi: 1S/C27H29ClO11/c1-13-12-16-18(23(30)35-2)22(39-17(29)11-8-14-6-9-15(28)10-7-14)21(26(33)38-5)27(34,19(13)24(31)36-3)20(16)25(32)37-4/h6-11,13,16,19-21,34H,12H2,1-5H3/b11-8+/t13-,16+,19-,20-,21?,27-/m1/s1
InChiKey: YDJUPAGULNDVMA-VNXAYRSNSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

tetramethyl (1R,5R,7R,8S,9S)-3-[3-(4-chlorophenyl)prop-2-enoyloxy]-1-hydroxy-7-methylbicyclo[3.3.1]non-3-ene-2,4,8,9-tetracarboxylate
tetramethyl (1R,5R,7R,8S,9S)-3-[3-(4-chlorophenyl)prop-2-enoyloxy]-1-hydroxy-7-methyl-bicyclo[3.3.1]non-3-ene-2,4,8,9-tetracarboxylate
tetramethyl (1R,5R,7R,8S,9S)-3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-1-hydroxy-7-methyl-bicyclo[3.3.1]non-3-ene-2,4,8,9-tetracarboxylate
(1R,5R,7R,8S,9S)-3-[(E)-3-(4-chlorophenyl)-1-oxoprop-2-enoxy]-1-hydroxy-7-methylbicyclo[3.3.1]non-3-ene-2,4,8,9-tetracarboxylic acid tetramethyl ester
(1R,5R,7R,8S,9S)-3-[3-(4-chlorophenyl)-1-oxoprop-2-enoxy]-1-hydroxy-7-methylbicyclo[3.3.1]non-3-ene-2,4,8,9-tetracarboxylic acid tetramethyl ester
(1R,5R,7R,8S,9S)-3-[3-(4-chlorophenyl)acryloyl]oxy-1-hydroxy-7-methyl-bicyclo[3.3.1]non-3-ene-2,4,8,9-tetracarboxylic acid tetramethyl ester
(1R,5R,7R,8S,9S)-3-[(E)-3-(4-chlorophenyl)acryloyl]oxy-1-hydroxy-7-methyl-bicyclo[3.3.1]non-3-ene-2,4,8,9-tetracarboxylic acid tetramethyl ester
NCI60_037586
NSC705289

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)	low-density lipoprotein receptor repeat class B containing protein	0.0451	0.9888	0.9848
Echinococcus multilocularis	protein jagged 2	0.0219	0.3355	0.0994
Echinococcus granulosus	fibropellin Ia	0.0219	0.3355	0.0994
Onchocerca volvulus	Arrow homolog	0.0451	0.9888	1
Brugia malayi	EGF-like domain containing protein	0.0219	0.3355	0.0994
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0219	0.3355	0.0994
Brugia malayi	EGF-like domain containing protein	0.0219	0.3355	0.0994
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Schistosoma mansoni	notch	0.0219	0.3355	0.3392
Echinococcus granulosus	protein jagged 1	0.0219	0.3355	0.0994
Brugia malayi	Muscle positioning protein 4	0.024	0.3957	0.1824
Onchocerca volvulus		0.0219	0.3355	0.0994
Brugia malayi	Calcium binding EGF domain containing protein	0.0219	0.3355	0.0994
Schistosoma mansoni	hypothetical protein	0.0219	0.3355	0.3392
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0447	0.9778	0.9699
Schistosoma mansoni	cell polarity protein	0.0219	0.3355	0.3392
Echinococcus multilocularis	neural cadherin	0.0219	0.3355	0.0994
Brugia malayi	Delta serrate ligand family protein	0.0219	0.3355	0.0994
Schistosoma mansoni	hypothetical protein	0.0219	0.3355	0.3392
Echinococcus multilocularis	fibropellin Ia	0.0219	0.3355	0.0994
Giardia lamblia	High cysteine protein	0.0219	0.3355	0.5
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Schistosoma mansoni	egf-like domain protein	0.0447	0.9778	0.9887
Schistosoma mansoni	hypothetical protein	0.0219	0.3355	0.3392
Schistosoma mansoni	notch	0.0219	0.3355	0.3392
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Echinococcus granulosus	neurogenic locus notch protein 4	0.0219	0.3355	0.0994
Echinococcus multilocularis	notch	0.0219	0.3355	0.0994
Onchocerca volvulus	Slit protein homolog	0.0219	0.3355	0.0994
Loa Loa (eye worm)	Notch2	0.0219	0.3355	0.0979
Echinococcus granulosus	protein jagged 2	0.0219	0.3355	0.0994
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Echinococcus granulosus	Tolloid protein 1	0.0451	0.989	1
Onchocerca volvulus		0.024	0.3957	0.1824
Loa Loa (eye worm)	hypothetical protein	0.0223	0.3467	0.1131
Brugia malayi	Calcium binding EGF domain containing protein	0.0447	0.9778	0.9849
Echinococcus multilocularis	laminin	0.0447	0.9778	0.9845
Onchocerca volvulus		0.0219	0.3355	0.0994
Echinococcus multilocularis	neurogenic locus protein delta	0.0219	0.3355	0.0994
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0219	0.3355	0.0994
Echinococcus granulosus	laminin	0.0447	0.9778	0.9845
Onchocerca volvulus		0.0219	0.3355	0.0994
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0451	0.989	0.9851
Brugia malayi	EGF-like domain containing protein	0.0219	0.3355	0.0994
Loa Loa (eye worm)	notch protein	0.0219	0.3355	0.0979
Echinococcus granulosus	protein jagged 2	0.0219	0.3355	0.0994
Schistosoma mansoni	septate junction protein	0.0219	0.3355	0.3392
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0219	0.3355	0.0994
Schistosoma mansoni	peroxidasin	0.0193	0.2634	0.2663
Onchocerca volvulus	Putative cubilin	0.0223	0.3467	0.1149
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Schistosoma mansoni	slit	0.0219	0.3355	0.3392
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0447	0.9778	1
Brugia malayi	Cadherin domain containing protein	0.0219	0.3355	0.0994
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0219	0.3355	0.3392
Loa Loa (eye worm)	hypothetical protein	0.024	0.3957	0.1796
Schistosoma mansoni	notch	0.0219	0.3355	0.3392
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Echinococcus granulosus	notch	0.0219	0.3355	0.0994
Brugia malayi	notch-like transmembrane receptor	0.0219	0.3355	0.0994
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0451	0.9888	1
Schistosoma mansoni	notch	0.0219	0.3355	0.3392
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Brugia malayi	EGF-like domain containing protein	0.0219	0.3355	0.0994
Schistosoma mansoni	notch	0.0219	0.3355	0.3392
Echinococcus granulosus	neurogenic locus notch protein	0.0219	0.3355	0.0994
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Brugia malayi	Fibulin-1 precursor	0.0447	0.9778	0.9849
Brugia malayi	GCC2 and GCC3 family protein	0.0219	0.3355	0.0994
Echinococcus granulosus	neurogenic locus notch protein	0.0219	0.3355	0.0994
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Brugia malayi	EGF-like domain containing protein	0.0219	0.3355	0.0994
Loa Loa (eye worm)	hypothetical protein	0.0447	0.9778	0.9699
Brugia malayi	EGF-like domain containing protein	0.0219	0.3355	0.0994
Echinococcus granulosus	protein jagged 1	0.0219	0.3355	0.0994
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Loa Loa (eye worm)	hypothetical protein	0.0447	0.9778	0.9699
Schistosoma mansoni	hypothetical protein	0.0219	0.3355	0.3392
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Echinococcus multilocularis	protein jagged 1	0.0219	0.3355	0.0994
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Schistosoma mansoni	laminin gamma-3 chain	0.0219	0.3355	0.3392
Loa Loa (eye worm)	hypothetical protein	0.0451	0.989	0.9851
Echinococcus multilocularis	neurogenic locus notch protein	0.0219	0.3355	0.0994
Echinococcus granulosus	neurogenic locus protein delta	0.0219	0.3355	0.0994
Echinococcus multilocularis	protein jagged 1	0.0219	0.3355	0.0994
Schistosoma mansoni	notch	0.0219	0.3355	0.3392
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0451	0.989	1
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0447	0.9778	1
Loa Loa (eye worm)	hypothetical protein	0.0451	0.9888	0.9848
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Echinococcus multilocularis	slit 2 protein	0.0219	0.3355	0.0994
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Brugia malayi	Calcium binding EGF domain containing protein	0.0219	0.3355	0.0994
Brugia malayi	Cadherin domain containing protein	0.0219	0.3355	0.0994
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Echinococcus granulosus	delta-like protein 1	0.0219	0.3355	0.0994
Schistosoma mansoni	hypothetical protein	0.0219	0.3355	0.3392
Schistosoma mansoni	peroxidasin	0.0193	0.2634	0.2663
Brugia malayi	EGF-like domain containing protein	0.0219	0.3355	0.0994
Schistosoma mansoni	hypothetical protein	0.0219	0.3355	0.3392
Echinococcus multilocularis	neurogenic locus notch protein	0.0219	0.3355	0.0994
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979
Echinococcus multilocularis	fibrillin 1	0.0447	0.9778	0.9845
Echinococcus multilocularis	neurogenic locus protein delta	0.0219	0.3355	0.0994
Onchocerca volvulus	Neurogenic locus notch homolog	0.0219	0.3355	0.0994
Onchocerca volvulus		0.0219	0.3355	0.0994
Echinococcus granulosus	neural cadherin	0.0219	0.3355	0.0994
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0219	0.3355	0.0994
Brugia malayi	Calcium binding EGF domain containing protein	0.0223	0.3467	0.1149
Schistosoma mansoni	hypothetical protein	0.0219	0.3355	0.3392
Echinococcus granulosus	slit 2 protein	0.0219	0.3355	0.0994
Echinococcus multilocularis	Tolloid protein 1	0.0451	0.989	1
Loa Loa (eye worm)	hypothetical protein	0.0219	0.3355	0.0979

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.981	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.948	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
GI50 (functional)	-4.865	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)	-4.764	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)	-4.754	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)	-4.722	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)	-4.71	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)	-4.653	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)	-4.568	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)	-4.404	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate 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: CHEMBL1989563

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 1604407