TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 545.623 | Formula: C32H35NO7
H donors: 0 H acceptors: 2 LogP: 6.49 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(cc(c1OC)OC)C(=O)OCCCN(CCCOC(=O)c1c2ccccc2cc2c1cccc2)C
InChi: 1S/C32H35NO7/c1-33(15-9-17-39-31(34)24-20-27(36-2)30(38-4)28(21-24)37-3)16-10-18-40-32(35)29-25-13-7-5-11-22(25)19-23-12-6-8-14-26(23)29/h5-8,11-14,19-21H,9-10,15-18H2,1-4H3
InChiKey: PMLPQROSSLJREN-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

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
Trichomonas vaginalis	phosphofructokinase, putative	0.0115	0.9039	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.4963	0.4963
Entamoeba histolytica	phosphofructokinase, putative	0.0115	0.9039	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0023	0.1208	0.1336
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	0.001	0.014	0.014
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0031	0.1908	0.1987
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.4963	0.549
Trichomonas vaginalis	ap endonuclease, putative	0.0023	0.1208	0.12
Toxoplasma gondii	exonuclease III APE	0.0023	0.1208	0.6037
Loa Loa (eye worm)	hypothetical protein	0.001	0.014	0.014
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.4963	0.4963
Toxoplasma gondii	phosphofructokinase PFKII	0.0031	0.1908	1
Schistosoma mansoni	cation-transporting atpase worm	0.001	0.014	0.0155
Echinococcus granulosus	tar DNA binding protein	0.0067	0.4963	0.549
Loa Loa (eye worm)	6-phosphofructokinase	0.0115	0.9039	0.9039
Echinococcus multilocularis	phosphoserine phosphatase	0.001	0.014	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0107	0.8353	0.8353
Schistosoma mansoni	type V p-type atpase isoform	0.001	0.014	0.0155
Trichomonas vaginalis	phosphofructokinase, putative	0.0031	0.1908	0.1987
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0023	0.1208	0.1208
Loa Loa (eye worm)	hypothetical protein	0.001	0.014	0.014
Echinococcus granulosus	phospholipid transporting ATPase IIB	0.001	0.014	0.0155
Echinococcus granulosus	copper transporting ATPase 1	0.001	0.014	0.0155
Echinococcus multilocularis	phosphoserine phosphatase	0.001	0.014	0.0155
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0023	0.1208	0.5
Echinococcus granulosus	sarco:endoplasmic reticulum calcium ATPase	0.001	0.014	0.0155
Echinococcus multilocularis	Tetracycline resistance leader peptide, TetL	0.001	0.014	0.0155
Entamoeba histolytica	pyrophosphate-dependent phosphofructokinase	0.0031	0.1908	0.1987
Trichomonas vaginalis	phosphofructokinase, putative	0.0031	0.1908	0.1987
Echinococcus multilocularis	phospholipid transporting ATPase VA	0.001	0.014	0.0155
Schistosoma mansoni	ap endonuclease	0.0023	0.1208	0.1336
Loa Loa (eye worm)	calcium ATPase	0.001	0.014	0.014
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0096	0.7432	0.7432
Loa Loa (eye worm)	E1-E2 ATPase	0.001	0.014	0.014
Echinococcus granulosus	phospholipid transporting ATPase VA	0.001	0.014	0.0155
Brugia malayi	TAR-binding protein	0.0067	0.4963	0.4963
Brugia malayi	exodeoxyribonuclease III family protein	0.0023	0.1208	0.1208
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.4963	0.549
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0023	0.1208	0.12
Trichomonas vaginalis	phosphofructokinase, putative	0.0031	0.1908	0.1987
Loa Loa (eye worm)	transcription factor SMAD2	0.0126	1	1
Loa Loa (eye worm)	phosphofructokinase	0.0115	0.9039	0.9039
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0115	0.9039	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0031	0.1908	0.1987
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0023	0.1208	0.6037
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0023	0.1208	0.12
Brugia malayi	phosphofructokinase	0.0115	0.9039	0.9039
Trichomonas vaginalis	phosphofructokinase, putative	0.0115	0.9039	1
Echinococcus multilocularis	phosphoserine phosphatase	0.001	0.014	0.0155
Loa Loa (eye worm)	hypothetical protein	0.001	0.014	0.014
Toxoplasma gondii	6-phosphofructokinase	0.0031	0.1908	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.4963	0.549
Brugia malayi	Na,K-ATPase alpha subunit	0.001	0.014	0.014
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.4963	0.549
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.001	0.014	0.0155
Loa Loa (eye worm)	RNA binding protein	0.0067	0.4963	0.4963
Schistosoma mansoni	6-phosphofructokinase	0.0115	0.9039	1
Leishmania major	ATP-dependent phosphofructokinase	0.0115	0.9039	1
Brugia malayi	6-phosphofructokinase	0.0115	0.9039	0.9039
Schistosoma mansoni	ap endonuclease	0.0023	0.1208	0.1336
Trichomonas vaginalis	phosphofructokinase, putative	0.0031	0.1908	0.1987
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0096	0.7432	0.8222
Plasmodium vivax	6-phosphofructokinase, putative	0.0031	0.1908	1
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	0.001	0.014	0.014
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0115	0.9039	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0023	0.1208	0.6037
Schistosoma mansoni	phosphoserine phosphatase	0.001	0.014	0.0155
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0115	0.9039	1
Echinococcus multilocularis	cation transporting ATPase 13A1	0.001	0.014	0.0155
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.7432	0.8222
Brugia malayi	E1-E2 ATPase family protein	0.001	0.014	0.014
Echinococcus multilocularis	phosphoserine phosphatase	0.001	0.014	0.0155
Schistosoma mansoni	eyes absent homolog	0.0107	0.8353	0.9241
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0023	0.1208	0.12
Plasmodium vivax	6-phosphofructokinase, putative	0.0031	0.1908	1
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0031	0.1908	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0023	0.1208	0.6037
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0031	0.1908	1
Brugia malayi	Probable cation-transporting ATPase C10C6.6 in chromosome IV	0.001	0.014	0.014
Brugia malayi	potential phospholipid-transporting ATPase IIB, putative	0.001	0.014	0.014
Brugia malayi	E1-E2 ATPase family protein	0.001	0.014	0.014
Brugia malayi	haloacid dehalogenase-like hydrolase family protein	0.001	0.014	0.014
Echinococcus multilocularis	phospholipid transporting ATPase IIB	0.001	0.014	0.0155
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0115	0.9039	1
Echinococcus multilocularis	cation transporting atpase worm	0.001	0.014	0.0155
Schistosoma mansoni	cation-transporting atpase worm	0.001	0.014	0.0155
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0096	0.7432	0.8222
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0096	0.7432	0.8222
Schistosoma mansoni	atpase class VI type 11c	0.001	0.014	0.0155
Echinococcus multilocularis	6 phosphofructokinase	0.0115	0.9039	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0096	0.7432	0.7432
Echinococcus granulosus	cation transporting atpase worm	0.001	0.014	0.0155
Schistosoma mansoni	ATPase	0.001	0.014	0.0155
Loa Loa (eye worm)	MH2 domain-containing protein	0.0126	1	1
Brugia malayi	Sodium/potassium-transporting ATPase alpha chain, putative	0.001	0.014	0.014
Echinococcus multilocularis	sarco:endoplasmic reticulum calcium ATPase	0.001	0.014	0.0155
Echinococcus multilocularis	cation transporting ATPase 13A3	0.001	0.014	0.0155
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.4963	0.4963
Schistosoma mansoni	cation-transporting ATPase	0.001	0.014	0.0155
Brugia malayi	hypothetical protein	0.001	0.014	0.014
Loa Loa (eye worm)	hypothetical protein	0.001	0.014	0.014
Trichomonas vaginalis	ap endonuclease, putative	0.0023	0.1208	0.12
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0023	0.1208	0.1336
Entamoeba histolytica	phosphofructokinase, putative	0.0115	0.9039	1
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0031	0.1908	1
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.4963	0.549
Trichomonas vaginalis	phosphofructokinase, putative	0.0115	0.9039	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0023	0.1208	0.12
Echinococcus multilocularis	phosphoserine phosphatase	0.001	0.014	0.0155
Entamoeba histolytica	phosphofructokinase, putative	0.0115	0.9039	1
Loa Loa (eye worm)	hypothetical protein	0.0107	0.8353	0.8353
Mycobacterium ulcerans	6-phosphofructokinase	0.0115	0.9039	1
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0115	0.9039	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.7432	0.8222
Echinococcus multilocularis	copper transporting ATPase 1	0.001	0.014	0.0155
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0023	0.1208	0.12
Loa Loa (eye worm)	hypothetical protein	0.001	0.014	0.014
Brugia malayi	hypothetical protein	0.0107	0.8353	0.8353
Echinococcus granulosus	cation transporting ATPase 13A1	0.001	0.014	0.0155
Schistosoma mansoni	ATPase	0.001	0.014	0.0155
Echinococcus granulosus	plasma membrane calcium transporting ATPase 2	0.001	0.014	0.0155
Schistosoma mansoni	cation-transporting atpase 13a1 (G-box binding protein)	0.001	0.014	0.0155
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0031	0.1908	1
Echinococcus granulosus	calcium transporting ATPase type 2C member	0.001	0.014	0.0155
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0023	0.1208	0.12
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0023	0.1208	0.12
Trichomonas vaginalis	6-phosphofructokinase, putative	0.0031	0.1908	0.1987
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0023	0.1208	0.12
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.7432	0.8222
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.4963	0.549
Schistosoma mansoni	6-phosphofructokinase	0.0115	0.9039	1
Echinococcus granulosus	cation transporting ATPase 13A3	0.001	0.014	0.0155
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0096	0.7432	0.8222
Echinococcus granulosus	6 phosphofructokinase	0.0115	0.9039	1
Loa Loa (eye worm)	6-phosphofructokinase	0.0115	0.9039	0.9039
Onchocerca volvulus		0.001	0.014	0.5
Toxoplasma gondii	phosphofructokinase domain-containing protein	0.0031	0.1908	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0115	0.9039	1
Schistosoma mansoni	copper ABC transporter ATPase	0.001	0.014	0.0155
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0031	0.1908	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0031	0.1908	0.1987
Echinococcus multilocularis	phosphoserine phosphatase	0.001	0.014	0.0155
Echinococcus multilocularis	calcium transporting ATPase type 2C member	0.001	0.014	0.0155
Brugia malayi	6-phosphofructokinase	0.0115	0.9039	0.9039
Brugia malayi	RNA binding protein	0.0067	0.4963	0.4963

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 0.71	Inhibition of human Pgp in anthracycline-resistant K562 cells assessed as drug level causing maximal increase in nuclear concentration of pirarubicin relative to control	ChEMBL.	17256837
Activity (binding)	= 0.28 uM	Inhibition of human Pgp in anthracycline-resistant K562 cells assessed as drug level causing half maximal increase in nuclear concentration of pirarubicin	ChEMBL.	17256837
Activity (binding)	= 0.28 uM	Inhibition of human Pgp in anthracycline-resistant K562 cells assessed as drug level causing half maximal increase in nuclear concentration of pirarubicin	ChEMBL.	17256837

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: CHEMBL253571

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 502267