TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 299.278 | Formula: C16H13NO5
H donors: 2 H acceptors: 4 LogP: 2.93 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1cc(O)cc2c1oc(n2)c1ccc(cc1)O
InChi: 1S/C16H13NO5/c1-2-21-16(20)12-7-11(19)8-13-14(12)22-15(17-13)9-3-5-10(18)6-4-9/h3-8,18-19H,2H2,1H3
InChiKey: UEWDFYUQUGCZHV-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	estrogen receptor 2 (ER beta)	Starlite/ChEMBL	References
Homo sapiens	estrogen receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	hypothetical protein	estrogen receptor 2 (ER beta)	495 aa	418 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0338	0.1332	0.1332
Plasmodium falciparum	phosphatidylinositol 3- and 4-kinase, putative	0.0115	0	0.5
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1786	1	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0338	0.1332	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0599	0.2895	0.2895
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0115	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0223	0.0642	0.0642
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1422	0.7822	0.7822
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1786	1	1
Loa Loa (eye worm)	hypothetical protein	0.0376	0.1563	0.1563
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1786	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1328	0.7261	0.7261
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1328	0.7261	0.7261
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1067	0.5698	0.5698
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0479	0.2178	0.2178
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1056	0.5634	0.5634
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0963	0.5074	0.5074
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0599	0.2895	0.2895
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1786	1	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0599	0.2895	0.2895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1328	0.7261	0.7261
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0338	0.1332	0.1332
Loa Loa (eye worm)	hypothetical protein	0.0364	0.1489	0.1489
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0115	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1159	0.625	0.625
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0642	0.0642
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0964	0.5082	0.5082
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1328	0.7261	0.7261
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0115	0	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1786	1	1
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0338	0.1332	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1328	0.7261	0.7261
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0338	0.1332	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1198	0.6481	0.6481
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1328	0.7261	0.7261
Entamoeba histolytica	hypothetical protein	0.0338	0.1332	0.1332
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0261	0.0873	0.0873
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0964	0.5082	0.5082
Trichomonas vaginalis	PIKK family atypical protein kinase	0.142	0.7813	0.7813
Trypanosoma cruzi	target of rapamycin kinase 3	0.1422	0.7822	0.7822
Trichomonas vaginalis	conserved hypothetical protein	0.0261	0.0873	0.0873
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0599	0.2895	0.2895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0338	0.1332	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1525	0.8437	0.8437
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0115	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0338	0.1332	0.1332
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1786	1	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1786	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0376	0.1563	0.1563
Loa Loa (eye worm)	hypothetical protein	0.0261	0.0873	0.0873
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0599	0.2895	0.2895
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1786	1	1
Onchocerca volvulus		0.0115	0	0.5
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1786	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0845	0.4366	0.4366
Trichomonas vaginalis	PIKK family atypical protein kinase	0.142	0.7813	0.7813
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0338	0.1332	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0963	0.5074	0.5074
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0599	0.2895	0.2895
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0338	0.1332	0.1332
Onchocerca volvulus		0.0115	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0599	0.2895	0.2895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1056	0.5634	0.5634
Mycobacterium leprae	conserved hypothetical protein	0.0115	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.142	0.7813	0.7813
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0964	0.5082	0.5082
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1422	0.7822	0.7822
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0115	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1067	0.5698	0.5698
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0963	0.5074	0.5074
Schistosoma mansoni	hypothetical protein	0.0261	0.0873	0.0873
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1786	1	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0223	0.0642	0.0642
Plasmodium vivax	hypothetical protein, conserved	0.0115	0	0.5
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0338	0.1332	0.1332
Plasmodium vivax	hypothetical protein	0.0115	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.142	0.7813	0.7813
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0338	0.1332	0.1332
Toxoplasma gondii	FATC domain-containing protein	0.0338	0.1332	0.1835
Plasmodium falciparum	phosphatidylinositol 4-kinase	0.0115	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1786	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1328	0.7261	0.7261
Echinococcus granulosus	serine protein kinase ATM	0.0338	0.1332	0.1332
Entamoeba histolytica	protein kinase rad3, putative	0.0338	0.1332	0.1332
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1328	0.7261	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0964	0.5082	0.5082
Plasmodium vivax	phosphatidylinositol 3- and 4-kinase, putative	0.0115	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0599	0.2895	0.2895
Giardia lamblia	GTOR	0.1786	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0599	0.2895	0.2895
Echinococcus multilocularis	serine protein kinase ATM	0.0338	0.1332	0.1332
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0599	0.2895	0.2895
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1786	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0338	0.1332	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.142	0.7813	0.7813
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0223	0.0642	0.0642
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0261	0.0873	0.0873
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0599	0.2895	0.2895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0599	0.2895	0.2895
Brugia malayi	FAT domain containing protein	0.0261	0.0873	0.0873
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0599	0.2895	0.2895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0338	0.1332	0.1332
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1786	1	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0376	0.1563	0.2153
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0742	0.375	0.375
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0338	0.1332	0.1332
Loa Loa (eye worm)	phosphatidylinositol 3	0.1786	1	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1786	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0599	0.2895	0.2895
Loa Loa (eye worm)	phosphatidylinositol 3	0.0599	0.2895	0.2895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1067	0.5698	0.5698
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0599	0.2895	0.2895

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 83 %	Regulation of IGFBP-4 MRNA in SAOS-2 cells expressing human beta Estrogen receptor in terms of percent activity, relative to 10 nM 17-beta-estradiol	ChEMBL.	15456246
Activity (binding)	= 83 %	Regulation of IGFBP-4 MRNA in SAOS-2 cells expressing human beta Estrogen receptor in terms of percent activity, relative to 10 nM 17-beta-estradiol	ChEMBL.	15456246
IC50 (binding)	= 190 nM	Inhibitory concentration against human ER beta expressed in E. coli was determined using [3H]-17-beta-estradiol as radio ligand	ChEMBL.	15456246
IC50 (binding)	= 190 nM	Inhibitory concentration against human ER beta expressed in E. coli was determined using [3H]-17-beta-estradiol as radio ligand	ChEMBL.	15456246
IC50 (binding)	= 190 nM	Binding affinity to ERbeta	ChEMBL.	17459530
IC50 (binding)	= 7827 nM	Inhibitory concentration against human ER alpha expressed in E. coli was determined using [3H]-17-beta-estradiol as radio ligand	ChEMBL.	15456246
IC50 (binding)	= 7827 nM	Inhibitory concentration against human ER alpha expressed in E. coli was determined using [3H]-17-beta-estradiol as radio ligand	ChEMBL.	15456246
Selectivity (binding)	= 41	Selectivity fold for estrogen receptor beta over estrogen receptor alpha	ChEMBL.	15456246
Selectivity (binding)	= 41	Selectivity fold for estrogen receptor beta over estrogen receptor alpha	ChEMBL.	15456246

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: CHEMBL189706

Bibliographic References

2 literature references were 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 328937