TDR Targets

Basic information

Technical information

TDR Targets ID: 1608376
Name: NSC701561
MW: 398.406 | Formula: C22H22O7
H donors: 0 H acceptors: 0 LogP: 2.34 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(cc(c1OC)OC)[C@@]12OC[C@H]3[C@@H]1CO[C@H]3c1c2cc2OCOc2c1
InChi: 1S/C22H22O7/c1-23-18-4-11(5-19(24-2)21(18)25-3)22-14-7-17-16(27-10-28-17)6-12(14)20-13(8-29-22)15(22)9-26-20/h4-7,13,15,20H,8-10H2,1-3H3/t13-,15-,20-,22-/m0/s1
InChiKey: XDKZFFURXVOVOH-QPHVIBCCSA-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

NCI60_036422
8H-5,8-Methano-1,3-dioxolo[4,5-h][2]benzoxepin, 9,11-epoxymethano-9-(3,4,5-trimethoxyphenyl)-

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	tar DNA-binding protein	0.0062	0.0426	0.0426
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0081	0.3078
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0018	0.0032	0.0111
Schistosoma mansoni	rap gtpase-activating protein	0.0333	0.2853	0.2853
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0162	0.6145
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0044	0.0263	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0182	0.6922
Schistosoma mansoni	vam6/vps39 related	0.0333	0.2853	0.2853
Brugia malayi	Temporarily assigned gene name protein 59	0.0333	0.2853	0.2853
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0426	0.0426
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0044	0.0263	0.0264
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0205	0.78
Giardia lamblia	GTOR	0.0044	0.0263	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0337	0.2889	0.2889
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0044	0.0263	0.0923
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0104	0.3945
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0426	0.0426
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0035	0.0183	0.6934
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0426	0.0427
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0182	0.6922
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0044	0.0263	1
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.0337	0.2889	0.29
Schistosoma mansoni	protein kinase	0.0796	0.7014	0.7014
Brugia malayi	MH2 domain containing protein	0.0117	0.092	0.092
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0044	0.0263	0.0263
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.0333	0.2853	0.2863
Loa Loa (eye worm)	hypothetical protein	0.0333	0.2853	0.2863
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0081	0.3066
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.0333	0.2853	0.4067
Brugia malayi	RNA binding protein	0.0062	0.0426	0.0426
Trichomonas vaginalis	PIKK family atypical protein kinase	0.003	0.0133	0.5047
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0426	0.0427
Schistosoma mansoni	protein kinase	0.0337	0.2889	0.2889
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0035	0.0183	0.064
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0337	0.2889	0.4119
Echinococcus multilocularis		0.0796	0.7014	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0044	0.0263	1
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0426	0.0427
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0333	0.2853	1
Echinococcus granulosus	protein kinase	0.0796	0.7014	0.704
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0104	0.3945
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0081	0.3066
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.092	0.0923
Trypanosoma cruzi	target of rapamycin kinase 3	0.0035	0.0183	0.064
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0081	0.3078
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0337	0.2889	0.4119
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0162	0.6145
Schistosoma mansoni	protein kinase	0.1129	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0303	0.0304
Schistosoma mansoni	hypothetical protein	0.0333	0.2853	0.2853
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.0796	0.7014	0.704
Loa Loa (eye worm)	hypothetical protein	0.0333	0.2853	0.2863
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0426	0.0426
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0162	0.6145
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0124	0.4722
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0044	0.0263	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0044	0.0263	0.5
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0337	0.2889	0.4119
Brugia malayi	TAR-binding protein	0.0062	0.0426	0.0426
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.092	0.0923
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0044	0.0263	0.0923
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0044	0.0263	0.0923
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0162	0.6145
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0426	0.0426
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0333	0.2853	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0044	0.0263	0.0923
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0182	0.6922
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0044	0.0263	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0182	0.6922
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0044	0.0263	0.0263
Loa Loa (eye worm)	hypothetical protein	0.0333	0.2853	0.2863
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0337	0.2889	0.29
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0033	0.0162	0.5
Onchocerca volvulus		0.0333	0.2853	1
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0337	0.2889	0.29
Echinococcus granulosus	tumor protein p63	0.0332	0.2847	0.2858
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0081	0.3066
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0426	0.0427
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0081	0.3078
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0104	0.3945
Schistosoma mansoni	microtubule-associated protein tau	0.0678	0.5953	0.5953
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0337	0.2889	0.29
Echinococcus granulosus	microtubule associated protein 2	0.0678	0.5953	0.5975
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0044	0.0263	0.0376
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0024	0.0081	0.3078
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0162	0.6145
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0426	0.0426
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0162	0.6145
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.1125	0.9963	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0162	0.6145
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0333	0.2853	1
Echinococcus granulosus	Vam6:Vps39 protein	0.0333	0.2853	0.2863
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0182	0.6922
Brugia malayi	Protein kinase domain containing protein	0.0337	0.2889	0.2889
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0333	0.2853	0.2853
Loa Loa (eye worm)	phosphatidylinositol 3	0.0044	0.0263	0.0264
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.0303	0.0303
Loa Loa (eye worm)	hypothetical protein	0.1125	0.9963	1
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0426	0.0607
Echinococcus multilocularis	tumor protein p63	0.0332	0.2847	0.4059
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0021	0.0055	0.0191
Brugia malayi	hypothetical protein	0.0333	0.2853	0.2853
Schistosoma mansoni	serine/threonine protein kinase	0.0337	0.2889	0.2889
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0102	0.3855
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0102	0.3855
Echinococcus multilocularis	microtubule associated protein 2	0.0678	0.5953	0.8487
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0333	0.2853	0.2853
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0044	0.0263	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-8	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)	-8	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)	-8	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)	-8	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)	-8	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)	-8	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)	-7.895	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)	-6.456	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

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: CHEMBL1985959

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1608376