TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 418.397 | Formula: C20H22N2O8
H donors: 0 H acceptors: 3 LogP: 2.22 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COC1C(=O)N(C1c1ccc(c(c1)[N+](=O)[O-])OC)c1cc(OC)c(c(c1)OC)OC
InChi: 1S/C20H22N2O8/c1-26-14-7-6-11(8-13(14)22(24)25)17-19(30-5)20(23)21(17)12-9-15(27-2)18(29-4)16(10-12)28-3/h6-10,17,19H,1-5H3
InChiKey: YVNFPUSFYFOKAN-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
Onchocerca volvulus		0.0185	0.3042	1
Echinococcus multilocularis	neuropeptide s receptor	0.0294	0.4952	0.4945
Echinococcus multilocularis	pyruvate kinase	0.0017	0.009	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0012	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0012	0.0046
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.003	0.0325	0.0672
Wolbachia endosymbiont of Brugia malayi	replicative DNA helicase	0.0421	0.7177	0.5
Mycobacterium leprae	PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase	0.0421	0.7177	1
Echinococcus granulosus	neuropeptide s receptor	0.0294	0.4952	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0062	0.0874	0.0863
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0127	0.2027	0.7527
Echinococcus granulosus	geminin	0.0086	0.1307	0.262
Brugia malayi	Pre-SET motif family protein	0.0023	0.0202	0.0706
Schistosoma mansoni	Replicative DNA helicase	0.0421	0.7177	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0023	0.0202	0.0383
Schistosoma mansoni	alpha-glucosidase	0.011	0.1716	0.2377
Toxoplasma gondii	hypothetical protein	0.0035	0.0403	1
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.003	0.0325	0.0672
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0017	0.009	0.029
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0023	0.0202	0.0264
Chlamydia trachomatis	replicative DNA helicase	0.0421	0.7177	1
Schistosoma mansoni	hypothetical protein	0.0086	0.1307	0.1806
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0062	0.0874	0.1203
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0165	0.2689	1
Mycobacterium ulcerans	hypothetical protein	0.0114	0.1787	0.2395
Echinococcus granulosus	neuropeptide receptor A26	0.0294	0.4952	1
Entamoeba histolytica	hypothetical protein	0.0051	0.0691	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0028	0.0288	0.6323
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0163	0.2647	0.9844
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0023	0.0202	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0012	0.0046
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0013	0.0012	0.0046
Plasmodium vivax	SET domain protein, putative	0.0023	0.0202	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0127	0.2027	0.2017
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0051	0.0691	0.0679
Entamoeba histolytica	hypothetical protein	0.0051	0.0691	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.003	0.0325	0.0672
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0028	0.0288	0.067
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0028	0.0288	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0012	0.0046
Treponema pallidum	replicative DNA helicase (dnaB)	0.0421	0.7177	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0013	0.0012	0.0046
Echinococcus granulosus	lysosomal alpha glucosidase	0.0127	0.2027	0.4079
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0062	0.0874	0.1203
Brugia malayi	Pre-SET motif family protein	0.0163	0.2647	0.9844
Trichomonas vaginalis	alpha-glucosidase, putative	0.0028	0.0288	0.067
Onchocerca volvulus		0.0074	0.1085	0.354
Mycobacterium ulcerans	replicative DNA helicase DnaB	0.0421	0.7177	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0037	0.0441	0.1006
Brugia malayi	follicle stimulating hormone receptor	0.0165	0.2689	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0062	0.0874	0.3251
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0127	0.2027	0.2017
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0028	0.0288	0.1071
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0062	0.0874	0.1203
Trichomonas vaginalis	alpha-glucosidase, putative	0.0028	0.0288	0.067
Trypanosoma cruzi	hypothetical protein, conserved	0.0028	0.0288	0.0567
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0022	0.0187	0.0352
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0062	0.0874	0.0863
Schistosoma mansoni	alpha glucosidase	0.0028	0.0288	0.0385
Schistosoma mansoni	alpha-glucosidase	0.011	0.1716	0.2377
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0013	0.0012	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0012	0.0046
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0102	0.1585	0.4283
Echinococcus multilocularis	pyruvate kinase	0.0013	0.0027	0.0015
Onchocerca volvulus	Pyruvate kinase homolog	0.0017	0.009	0.0257
Loa Loa (eye worm)	steroid hormone receptor	0.0013	0.0012	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0012	0.0046
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0028	0.0288	0.067
Leishmania major	alpha glucosidase II subunit, putative	0.0028	0.0288	0.0567
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0114	0.1787	0.2395
Loa Loa (eye worm)	pyruvate kinase	0.0017	0.009	0.0336
Leishmania major	mitochondrial DNA polymerase beta	0.0216	0.358	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0051	0.0691	0.1373
Schistosoma mansoni	pyruvate kinase	0.0017	0.009	0.0109
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0028	0.0288	0.067
Brugia malayi	hypothetical protein	0.0051	0.0691	0.2534
Loa Loa (eye worm)	pyruvate kinase	0.0017	0.009	0.0336
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0028	0.0288	0.1029
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0013	0.0012	0.0046
Trichomonas vaginalis	alpha-glucosidase, putative	0.0028	0.0288	0.067
Echinococcus multilocularis	geminin	0.0086	0.1307	0.1296
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0023	0.0202	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0202	0.075
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0028	0.0288	0.4169
Onchocerca volvulus	Pyruvate kinase homolog	0.0017	0.009	0.0257
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0062	0.0874	0.1745
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0028	0.0288	0.067
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0062	0.0874	0.1745
Schistosoma mansoni	hypothetical protein	0.0051	0.0691	0.0947
Trichomonas vaginalis	alpha-glucosidase, putative	0.0028	0.0288	0.067
Giardia lamblia	Pyruvate kinase	0.0017	0.009	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0028	0.0288	0.0567
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0102	0.1585	0.4283
Entamoeba histolytica	hypothetical protein	0.0051	0.0691	1
Mycobacterium tuberculosis	Probable replicative DNA helicase DnaB	0.0421	0.7177	1
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0017	0.009	0.029
Loa Loa (eye worm)	pyruvate kinase	0.0017	0.009	0.0336
Trichomonas vaginalis	set domain proteins, putative	0.0185	0.3042	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0062	0.0874	0.322
Onchocerca volvulus		0.0023	0.0202	0.0624
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0216	0.358	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0013	0.0012	0.0046
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0028	0.0288	0.4169
Echinococcus granulosus	pyruvate kinase	0.0017	0.009	0.0157
Loa Loa (eye worm)	twinkle helicase	0.012	0.1902	0.7074
Trypanosoma brucei	glucosidase, putative	0.0028	0.0288	0.0567
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0023	0.0202	0.0189
Entamoeba histolytica	hypothetical protein	0.0051	0.0691	1
Schistosoma mansoni	hypothetical protein	0.0086	0.1307	0.1806
Schistosoma mansoni	pyruvate kinase	0.0017	0.009	0.0109
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0013	0.0012	0.0046
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0013	0.0012	0.0046
Onchocerca volvulus	Pyruvate kinase homolog	0.0017	0.009	0.0257
Echinococcus multilocularis	neuropeptide receptor A26	0.0294	0.4952	0.4945
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0012	0.0046
Echinococcus granulosus	pyruvate kinase	0.0017	0.009	0.0157
Schistosoma mansoni	transcription factor LCR-F1	0.0051	0.0691	0.0947
Trichomonas vaginalis	alpha-glucosidase, putative	0.0028	0.0288	0.067
Loa Loa (eye worm)	hypothetical protein	0.0017	0.009	0.0336
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.003	0.0325	0.0672
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0023	0.0202	0.0189
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0216	0.358	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0023	0.0202	0.356
Echinococcus granulosus	neutral alpha glucosidase AB	0.0028	0.0288	0.0558
Plasmodium falciparum	pyruvate kinase	0.0017	0.009	0.5
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0012	0.0046
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0127	0.2027	0.7538
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0216	0.358	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0023	0.0202	0.0264
Echinococcus multilocularis	pyruvate kinase	0.0017	0.009	0.0078
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0102	0.1585	0.4283

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 1000 nM	In vitro cytotoxicity against human cancerous neuroblastoma cells (IMR-32)	ChEMBL.	15080975
IC50 (functional)	> 1000 nM	In vitro cytotoxicity against human cancerous neuroblastoma cells (IMR-32)	ChEMBL.	15080975
IC50 (functional)	> 5000 nM	In vitro cytotoxicity of the compound against human glioblastoma (T-98G) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 5000 nM	In vitro cytotoxicity of the compound against human glioblastoma (T-98G) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity against human cancerous neuroblastoma cells (IMR-32)	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against chinese hamster ovary (CHO-K1) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human renal adenocarcinoma (ACHN) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human Prostate carcinoma (DU145) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human lung carcinoma (NCI-H460) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human breast carcinoma (MCF-7) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human colon carcinoma (HCT-116) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human cervix adenocarcinoma (HeLa) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human pancreatic cancer (CFPAC-1) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human colon adenocarcinoma (DLD-1) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against rat pancreatic (AR-42J) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human leukemia (MOLT-4) cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity against human cancerous neuroblastoma cells (IMR-32)	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human renal adenocarcinoma (ACHN) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human Prostate carcinoma (DU145) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human lung carcinoma (NCI-H460) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human breast carcinoma (MCF-7) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human colon carcinoma (HCT-116) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human cervix adenocarcinoma (HeLa) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human pancreatic cancer (CFPAC-1) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human colon adenocarcinoma (DLD-1) tumor cell line	ChEMBL.	15080975
IC50 (functional)	> 10000 nM	In vitro cytotoxicity of the compound against human leukemia (MOLT-4) cell line	ChEMBL.	15080975

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	15080975

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

No external resources registered for this compound

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 102204