TDR Targets

Basic information

Technical information

TDR Targets ID: 106615
Name: 6,6-bis(3-chloro-4-methoxy-5-methoxycarbonylp henyl)hex-5-enoic acid
MW: 511.349 | Formula: C24H24Cl2O8
H donors: 1 H acceptors: 4 LogP: 5.47 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)c1cc(cc(c1OC)Cl)C(=CCCCC(=O)O)c1cc(Cl)c(c(c1)C(=O)OC)OC
InChi: 1S/C24H24Cl2O8/c1-31-21-16(23(29)33-3)9-13(11-18(21)25)15(7-5-6-8-20(27)28)14-10-17(24(30)34-4)22(32-2)19(26)12-14/h7,9-12H,5-6,8H2,1-4H3,(H,27,28)
InChiKey: PVXVKVRDUPQFMT-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

6,6-bis(3-chloro-4-methoxy-5-methoxycarbonyl-phenyl)hex-5-enoic acid
6,6-bis(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-5-hexenoic acid
6,6-bis(3-carbomethoxy-5-chloro-4-methoxy-phenyl)hex-5-enoic acid
6,6-(3',3"-Dicarbomethoxy-5',5"-dichloro-4',4"-dimethoxy diphenyl)-5-hexenoic acid
NSC700299
3',3''-Dichloro-4',4''-dimethoxy-5',5''-bis(methoxycarbonyl)-6,6-diphenyl-5-hexenoic Acid
AIDS-059529
AIDS059529
Alkenyldiarylmethanes (ADAM) 25

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	0.1378	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0016	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0016	0.0022	0.0022
Onchocerca volvulus		0.0017	0.0029	0.0007
Echinococcus multilocularis	protein jagged 2	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.1378	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0016	0.0022	0.0012
Echinococcus granulosus	protein jagged 1	0.0017	0.0029	0.0029
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0016	0.0022	0.0022
Brugia malayi	Delta serrate ligand family protein	0.0017	0.0029	0.0019
Echinococcus granulosus	delta-like protein 1	0.0017	0.0029	0.0029
Brugia malayi	Steroid receptor seven-up type 2	0.0016	0.0022	0.0012
Echinococcus granulosus	protein jagged 2	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Onchocerca volvulus	Slit protein homolog	0.0017	0.0029	0.0007
Onchocerca volvulus		0.0017	0.0029	0.0007
Brugia malayi	EGF-like domain containing protein	0.0017	0.0029	0.0019
Giardia lamblia	High cysteine protein	0.0017	0.0029	0.5
Echinococcus granulosus	neural cadherin	0.0017	0.0029	0.0029
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0016	0.0022	0.0012
Brugia malayi	Animal haem peroxidase family protein	0.1378	1	1
Brugia malayi	Animal haem peroxidase family protein	0.1378	1	1
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0017	0.0029	0.0019
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0016	0.0022	0.0012
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0016	0.0022	0.0022
Loa Loa (eye worm)	animal heme peroxidase	0.1378	1	1
Schistosoma mansoni	notch	0.0017	0.0029	0.0007
Schistosoma mansoni	hypothetical protein	0.0017	0.0029	0.0007
Brugia malayi	notch-like transmembrane receptor	0.0017	0.0029	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0017	0.0029	0.0007
Schistosoma mansoni	hypothetical protein	0.0017	0.0029	0.0007
Schistosoma mansoni	hypothetical protein	0.0017	0.0029	0.0007
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0102	0.008
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0022	0.0022
Echinococcus granulosus	peroxidasin	0.1378	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.1378	1	1
Schistosoma mansoni	peroxidasin	0.1378	1	1
Schistosoma mansoni	notch	0.0017	0.0029	0.0007
Schistosoma mansoni	hypothetical protein	0.0017	0.0029	0.0007
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0016	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.1378	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.1378	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0016	0.0022	0.0012
Schistosoma mansoni	hypothetical protein	0.0017	0.0029	0.0007
Echinococcus multilocularis	ecdysone induced protein 78C	0.0016	0.0022	0.0022
Onchocerca volvulus	Neurogenic locus notch homolog	0.0017	0.0029	0.0007
Onchocerca volvulus		0.1378	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0016	0.0022	0.0022
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0016	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.1378	1	1
Brugia malayi	intermediate filament protein	0.0027	0.0102	0.0092
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0102	0.0092
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0022	0.0022
Echinococcus multilocularis	neurogenic locus protein delta	0.0017	0.0029	0.0029
Onchocerca volvulus		0.0017	0.0029	0.0007
Loa Loa (eye worm)	blistered cuticle protein 3	0.1378	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0016	0.0022	0.0022
Brugia malayi	Muscle positioning protein 4	0.0017	0.0029	0.0019
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0016	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.1378	1	1
Brugia malayi	GCC2 and GCC3 family protein	0.0017	0.0029	0.0019
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0016	0.0022	0.0012
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0017	0.0029	0.0029
Echinococcus granulosus	slit 2 protein	0.0017	0.0029	0.0029
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0017	0.0029	0.0029
Onchocerca volvulus		0.1378	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0016	0.0022	0.0022
Brugia malayi	photoreceptor-specific nuclear receptor	0.0016	0.0022	0.0012
Echinococcus granulosus	protein jagged 1	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0022	0.0022
Echinococcus multilocularis	slit 2 protein	0.0017	0.0029	0.0029
Brugia malayi	Cadherin domain containing protein	0.0017	0.0029	0.0019
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0016	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.1378	1	1
Loa Loa (eye worm)	hypothetical protein	0.1378	1	1
Onchocerca volvulus	Peroxidasin homolog	0.1378	1	1
Schistosoma mansoni	cell polarity protein	0.0017	0.0029	0.0007
Loa Loa (eye worm)	hypothetical protein	0.1378	1	1
Onchocerca volvulus	Dual oxidase homolog	0.1378	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0016	0.0022	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0022	0.0022
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0102	0.0102
Schistosoma mansoni	slit	0.0017	0.0029	0.0007
Schistosoma mansoni	notch	0.0017	0.0029	0.0007
Echinococcus granulosus	notch	0.0017	0.0029	0.0029
Schistosoma mansoni	notch	0.0017	0.0029	0.0007
Onchocerca volvulus	Peroxidasin homolog	0.1378	1	1
Echinococcus multilocularis	neural cadherin	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Echinococcus multilocularis	protein jagged 1	0.0017	0.0029	0.0029
Brugia malayi	EGF-like domain containing protein	0.0017	0.0029	0.0019
Schistosoma mansoni	notch	0.0017	0.0029	0.0007
Schistosoma mansoni	peroxidasin	0.1378	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0016	0.0022	0.0012
Echinococcus granulosus	ecdysone induced protein 78C	0.0016	0.0022	0.0022
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0016	0.0022	0.0012
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0016	0.0022	0.0022
Schistosoma mansoni	lamin	0.0027	0.0102	0.008
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.1378	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.0016	0.0022	0.0022
Toxoplasma gondii	EGF family domain-containing protein	0.0017	0.0029	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0016	0.0022	0.0012
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0016	0.0022	0.0022
Onchocerca volvulus		0.0017	0.0029	0.0007
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0016	0.0022	0.0012
Schistosoma mansoni	septate junction protein	0.0017	0.0029	0.0007
Echinococcus multilocularis	neurogenic locus protein delta	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0099	0.0099
Schistosoma mansoni	lamin	0.0027	0.0102	0.008
Echinococcus multilocularis	fibropellin Ia	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Echinococcus granulosus	neurogenic locus notch protein	0.0017	0.0029	0.0029
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0102	0.0102
Loa Loa (eye worm)	notch protein	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Echinococcus multilocularis	notch	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Loa Loa (eye worm)	animal heme peroxidase	0.1378	1	1
Onchocerca volvulus		0.1378	1	1
Echinococcus granulosus	lamin dm0	0.0027	0.0102	0.0102
Onchocerca volvulus		0.0027	0.0102	0.008
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0022	0.0022
Brugia malayi	EGF-like domain containing protein	0.0017	0.0029	0.0019
Schistosoma mansoni	hypothetical protein	0.0017	0.0029	0.0007
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0016	0.0022	0.0022
Onchocerca volvulus	Chorion peroxidase homolog	0.1378	1	1
Loa Loa (eye worm)	Notch2	0.0017	0.0029	0.0029
Brugia malayi	Animal haem peroxidase family protein	0.1378	1	1
Brugia malayi	EGF-like domain containing protein	0.0017	0.0029	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0022	0.0022
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0016	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Brugia malayi	Calcium binding EGF domain containing protein	0.0017	0.0029	0.0019
Brugia malayi	Cadherin domain containing protein	0.0017	0.0029	0.0019
Echinococcus multilocularis	protein jagged 1	0.0017	0.0029	0.0029
Brugia malayi	Calcium binding EGF domain containing protein	0.0017	0.0029	0.0019
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0016	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Brugia malayi	steroid hormone receptor	0.0016	0.0022	0.0012
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0017	0.0029	0.0007
Brugia malayi	nuclear receptor NHR-88	0.0016	0.0022	0.0012
Brugia malayi	EGF-like domain containing protein	0.0017	0.0029	0.0019
Loa Loa (eye worm)	hypothetical protein	0.1378	1	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Echinococcus granulosus	lamin	0.0027	0.0102	0.0102
Schistosoma mansoni	laminin gamma-3 chain	0.0017	0.0029	0.0007
Echinococcus granulosus	fibropellin Ia	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0016	0.0022	0.0022
Brugia malayi	ecdysteroid receptor	0.0016	0.0022	0.0012
Echinococcus multilocularis	musashi	0.0027	0.0102	0.0102
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Brugia malayi	Calcium binding EGF domain containing protein	0.0017	0.0029	0.0019
Brugia malayi	Animal haem peroxidase family protein	0.1378	1	1
Brugia malayi	Peroxidasin	0.1378	1	1
Echinococcus multilocularis	lamin	0.0027	0.0102	0.0102
Brugia malayi	nuclear hormone receptor	0.0016	0.0022	0.0012
Echinococcus multilocularis	lamin dm0	0.0027	0.0102	0.0102
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0016	0.0022	0.0022
Echinococcus granulosus	neurogenic locus protein delta	0.0017	0.0029	0.0029
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0016	0.0022	0.0022
Echinococcus multilocularis	peroxidasin	0.1378	1	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0017	0.0029	0.0029
Echinococcus granulosus	protein jagged 2	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.1378	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0016	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0022	0.0022
Echinococcus granulosus	neurogenic locus notch protein 4	0.0017	0.0029	0.0029
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0016	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0102	0.0102
Echinococcus granulosus	neurogenic locus notch protein	0.0017	0.0029	0.0029
Onchocerca volvulus	Putative cubilin	0.0017	0.0029	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.1378	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0016	0.0022	0.0012
Brugia malayi	Animal haem peroxidase family protein	0.1378	1	1
Onchocerca volvulus	Peroxidase homolog	0.1378	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0016	0.0022	0.0012
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.001	0.001
Echinococcus granulosus	intermediate filament protein	0.0027	0.0102	0.0102
Schistosoma mansoni	notch	0.0017	0.0029	0.0007
Brugia malayi	Nuclear hormone receptor-like 1	0.0016	0.0022	0.0012
Onchocerca volvulus		0.0027	0.0102	0.008
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0016	0.0022	0.0012
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0016	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.1378	1	1
Brugia malayi	EGF-like domain containing protein	0.0017	0.0029	0.0019
Schistosoma mansoni	hypothetical protein	0.0017	0.0029	0.0007
Brugia malayi	Blistered cuticle protein 3	0.1378	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Brugia malayi	EGF-like domain containing protein	0.0017	0.0029	0.0019
Onchocerca volvulus		0.0017	0.0029	0.0007
Onchocerca volvulus	Peroxidase homolog	0.1378	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0016	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.1378	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0029	0.0029

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	= 100.4 uM	The compound is evaluated for the cytotoxic concentration for the mock-infected CEM cells	ChEMBL.	9622549
CC50 (functional)	= 100.4 uM	The compound is evaluated for the cytotoxic concentration for the mock-infected CEM cells	ChEMBL.	9622549
EC50 (functional)	NA 0 uM	Inhibitory concentration for cytopathicity of HIV-1 RF in CEM-SS cells; NA means there was no observed inhibition of HIV-1 cytopathicity up to the cytotoxic concentration in uninfected cells.	ChEMBL.	9622549
IC50 (binding)	= 100 uM	Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer	ChEMBL.	9622549
IC50 (binding)	= 100 uM	Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer	ChEMBL.	9622549

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: CHEMBL63988
PubChem: 395586

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 106615