TDR Targets

Basic information

Technical information

TDR Targets ID: 1594644
Name: 1-[7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-di hydro-6H-pyrano[6,5-f][1,3]benzodioxol-6-yl]p iperazine
MW: 442.505 | Formula: C24H30N2O6
H donors: 1 H acceptors: 0 LogP: 3.45 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1c(OC)cc(cc1OC)C1C(C)C(Oc2c1cc1OCOc1c2)N1CCNCC1
InChi: 1S/C24H30N2O6/c1-14-22(15-9-20(27-2)23(29-4)21(10-15)28-3)16-11-18-19(31-13-30-18)12-17(16)32-24(14)26-7-5-25-6-8-26/h9-12,14,22,24-25H,5-8,13H2,1-4H3
InChiKey: DBEFHKMWRWJVAF-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

NSC675364
NCI60_026664

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
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0054	0.4337	0.4337
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0049	0.3658	0.3658
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0049	0.3658	0.3658
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0049	0.3658	0.3658
Loa Loa (eye worm)	hypothetical protein	0.0049	0.3658	0.3658
Loa Loa (eye worm)	pyruvate kinase	0.0036	0.2229	0.2229
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0049	0.3658	0.3658
Brugia malayi	Nuclear hormone receptor-like 1	0.0054	0.4337	0.4337
Schistosoma mansoni	pyruvate kinase	0.0036	0.2229	0.2229
Onchocerca volvulus	Bile acid receptor homolog	0.0103	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0049	0.3658	0.3658
Trichomonas vaginalis	pyruvate kinase, putative	0.0036	0.2229	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0103	1	1
Loa Loa (eye worm)	DR-78	0.0049	0.3658	0.3658
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0054	0.4337	0.4337
Brugia malayi	orphan nuclear receptor NR2E1	0.0049	0.3658	0.3658
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0049	0.3658	0.3658
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0103	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0103	1	1
Toxoplasma gondii	pyruvate kinase PyK1	0.0036	0.2229	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.3658	0.3658
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0054	0.4337	0.4337
Chlamydia trachomatis	pyruvate kinase	0.0036	0.2229	0.5
Loa Loa (eye worm)	hypothetical protein	0.0103	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0103	1	1
Onchocerca volvulus		0.0049	0.3658	0.1839
Brugia malayi	Nuclear hormone receptor-like 1	0.0103	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0103	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0049	0.3658	0.3658
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0054	0.4337	0.4337
Loa Loa (eye worm)	hypothetical protein	0.0054	0.4337	0.4337
Loa Loa (eye worm)	hypothetical protein	0.0054	0.4337	0.4337
Schistosoma mansoni	RAR-like nuclear receptor	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0103	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0103	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0103	1	1
Loa Loa (eye worm)	pyruvate kinase	0.0036	0.2229	0.2229
Leishmania major	pyruvate kinase	0.0036	0.2229	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0049	0.3658	0.3658
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.3658	0.3658
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0103	1	1
Echinococcus granulosus	nuclear receptor nhr 48	0.0049	0.3658	0.3658
Toxoplasma gondii	pyruvate kinase PyKII	0.0019	0.0168	0.0753
Plasmodium falciparum	pyruvate kinase 2	0.0019	0.0168	0.0753
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0103	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0103	1	1
Plasmodium vivax	pyruvate kinase, putative	0.0036	0.2229	1
Brugia malayi	tailless protein	0.0049	0.3658	0.3658
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0103	1	1
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0036	0.2229	0.2229
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0103	1	1
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0036	0.2229	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0103	1	1
Brugia malayi	nuclear hormone receptor	0.0049	0.3658	0.3658
Loa Loa (eye worm)	hypothetical protein	0.0049	0.3658	0.3658
Schistosoma mansoni	coup transcription factor	0.0103	1	1
Schistosoma mansoni	nuclear receptor	0.0049	0.3658	0.3658
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.4322	0.4322
Brugia malayi	hypothetical protein	0.0054	0.4337	0.4337
Schistosoma mansoni	thyroid hormone receptor	0.0103	1	1
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0168	0.0168
Onchocerca volvulus	Protein ultraspiracle homolog	0.0103	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0103	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0103	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0103	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0103	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0103	1	1
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0036	0.2229	1
Onchocerca volvulus		0.0049	0.3658	0.1839
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0103	1	1
Schistosoma mansoni	hypothetical protein	0.0037	0.232	0.232
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0103	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0103	1	1
Schistosoma mansoni	zinc finger protein	0.0049	0.3658	0.3658
Brugia malayi	Steroid receptor seven-up type 2	0.0103	1	1
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0049	0.3658	0.3658
Schistosoma mansoni	pyruvate kinase	0.0019	0.0168	0.0168
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0168	0.0168
Loa Loa (eye worm)	hypothetical protein	0.0049	0.3658	0.3658
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0103	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.232	0.232
Onchocerca volvulus		0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.4337	0.4337
Echinococcus multilocularis	nuclear receptor nhr 48	0.0049	0.3658	0.3658
Echinococcus granulosus	pyruvate kinase	0.0036	0.2229	0.2229
Loa Loa (eye worm)	hypothetical protein	0.0103	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0103	1	1
Brugia malayi	ecdysone receptor	0.0049	0.3658	0.3658
Giardia lamblia	Pyruvate kinase	0.0036	0.2229	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0103	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0103	1	1
Loa Loa (eye worm)	pyruvate kinase-PB	0.0025	0.0948	0.0948
Schistosoma mansoni	nuclear receptor nhr-48	0.0049	0.3658	0.3658
Loa Loa (eye worm)	hypothetical protein	0.0049	0.3658	0.3658
Loa Loa (eye worm)	hypothetical protein	0.0049	0.3658	0.3658
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0049	0.3658	0.3658
Brugia malayi	conserved hypotetical protein	0.0049	0.3658	0.3658
Schistosoma mansoni	nuclear hormone receptor	0.0049	0.3658	0.3658
Loa Loa (eye worm)	hypothetical protein	0.0049	0.3658	0.3658
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0103	1	1
Echinococcus granulosus	pyruvate kinase	0.0019	0.0168	0.0168
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0103	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0103	1	1
Brugia malayi	hypothetical protein	0.0049	0.3658	0.3658
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0103	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0049	0.3658	0.3658
Loa Loa (eye worm)	hypothetical protein	0.0103	1	1
Echinococcus granulosus	pyruvate kinase	0.0019	0.0168	0.0168
Loa Loa (eye worm)	hypothetical protein	0.0049	0.3658	0.3658
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0948	0.0948
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.4322	0.4322
Brugia malayi	nuclear receptor RXR	0.0054	0.4337	0.4337
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0103	1	1
Mycobacterium ulcerans	pyruvate kinase	0.0036	0.2229	0.5
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0049	0.3658	0.1839
Trypanosoma brucei	pyruvate kinase 1	0.0036	0.2229	1
Brugia malayi	Nuclear hormone receptor E75	0.0049	0.3658	0.3658
Loa Loa (eye worm)	hypothetical protein	0.0037	0.232	0.232
Loa Loa (eye worm)	hypothetical protein	0.0049	0.3658	0.3658
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.4337	0.4337
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0103	1	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0049	0.3658	0.3658
Brugia malayi	Nuclear hormone receptor E75	0.0049	0.3658	0.3658
Brugia malayi	nuclear receptor RXR	0.0049	0.3658	0.3658
Loa Loa (eye worm)	hypothetical protein	0.0054	0.4337	0.4337
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0049	0.3658	0.3658
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0103	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0103	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0103	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0103	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0103	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0103	1	1
Brugia malayi	hypothetical protein	0.0049	0.3658	0.3658
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0036	0.2229	1
Brugia malayi	nuclear receptor NHR-88	0.0049	0.3658	0.3658
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0049	0.3658	0.3658
Brugia malayi	nuclear hormone receptor family member odr-7	0.0049	0.3658	0.3658
Schistosoma mansoni	nuclear receptor	0.0049	0.3658	0.3658
Loa Loa (eye worm)	hypothetical protein	0.0103	1	1
Brugia malayi	steroid hormone receptor	0.0103	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0054	0.4337	0.4337
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.4322	0.4322
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0049	0.3658	0.3658
Echinococcus multilocularis	FTZ F1 alpha	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0103	1	1
Echinococcus granulosus	pyruvate kinase	0.0036	0.2229	0.2229
Echinococcus multilocularis	pyruvate kinase	0.0029	0.1337	0.1337
Plasmodium falciparum	pyruvate kinase	0.0036	0.2229	1
Entamoeba histolytica	pyruvate kinase, putative	0.0025	0.0948	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0103	1	1
Echinococcus multilocularis	pyruvate kinase	0.0019	0.0168	0.0168
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0103	1	1
Brugia malayi	nuclear receptor NHR-67	0.0049	0.3658	0.3658
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2229	0.2229
Schistosoma mansoni	thyroid hormone receptor	0.0103	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0103	1	1
Echinococcus multilocularis	pyruvate kinase	0.0036	0.2229	0.2229
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0036	0.2229	0.2229
Schistosoma mansoni	pyruvate kinase	0.0036	0.2229	0.2229
Loa Loa (eye worm)	hypothetical protein	0.0049	0.3658	0.3658
Loa Loa (eye worm)	nuclear hormone receptor	0.0049	0.3658	0.3658
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0103	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0103	1	1
Trypanosoma brucei	pyruvate kinase 1, putative	0.0036	0.2229	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0049	0.3658	0.3658
Brugia malayi	Nuclear hormone receptor-like 1	0.0054	0.4337	0.4337
Loa Loa (eye worm)	steroid hormone receptor	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0103	1	1
Trichomonas vaginalis	pyruvate kinase, putative	0.0036	0.2229	0.5
Brugia malayi	nuclear hormone receptor	0.0103	1	1
Brugia malayi	nuclear receptor NHR-88	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.4322	0.4322
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0103	1	1
Brugia malayi	hypothetical protein	0.0054	0.4337	0.4337
Echinococcus granulosus	thyroid hormone receptor alpha	0.0049	0.3658	0.3658
Plasmodium vivax	pyruvate kinase 2, putative	0.0019	0.0168	0.0753
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0103	1	1
Echinococcus multilocularis	pyruvate kinase	0.0036	0.2229	0.2229
Loa Loa (eye worm)	pyruvate kinase	0.0036	0.2229	0.2229
Loa Loa (eye worm)	hypothetical protein	0.0049	0.3658	0.3658
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0049	0.3658	0.1839
Loa Loa (eye worm)	hypothetical protein	0.0049	0.3658	0.3658
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0103	1	1
Echinococcus granulosus	pyruvate kinase	0.0019	0.0168	0.0168
Leishmania major	pyruvate kinase	0.0036	0.2229	1
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0036	0.2229	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-6.597	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)	-6.541	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)	-6.464	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)	-6.226	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
GI50 (functional)	-6.126	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.962	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)	-5.772	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)	-5.756	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)	-5.587	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal 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: CHEMBL1982739

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 1594644