TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 270.215 | Formula: C14H7FN2O3
H donors: 2 H acceptors: 4 LogP: 2.53 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cc(O)cc2c1oc(n2)c1ccc(c(c1)F)O
InChi: 1S/C14H7FN2O3/c15-10-4-7(1-2-12(10)19)14-17-11-5-9(18)3-8(6-16)13(11)20-14/h1-5,18-19H
InChiKey: FDAYUVPANAYKHA-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 1	Starlite/ChEMBL	References
Homo sapiens	estrogen receptor 2 (ER beta)	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	0.0028	0.0698	0.0698
Trichomonas vaginalis	ap endonuclease, putative	0.0022	0	0.5
Giardia lamblia	Hypothetical protein	0.0068	0.496	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0028	0.0698	0.1839
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0049	0.295	0.295
Loa Loa (eye worm)	steroid hormone receptor	0.0028	0.0698	0.0698
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0028	0.0698	0.1839
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0028	0.0698	0.0698
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0028	0.0698	0.0698
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0028	0.0698	0.1839
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0028	0.0698	0.1839
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0028	0.0698	0.1839
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0028	0.0698	0.1839
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.0115	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0028	0.0698	0.0698
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0028	0.0698	0.0698
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0028	0.0698	0.0698
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0028	0.0698	0.0698
Onchocerca volvulus		0.0115	1	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0049	0.295	0.295
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0698	0.0698
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0115	1	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0115	1	1
Brugia malayi	steroid hormone receptor	0.0028	0.0698	0.1839
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0022	0	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0028	0.0698	0.0698
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0028	0.0698	0.0698
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0028	0.0698	0.1839
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.0068	0.496	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0028	0.0698	0.0698
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0028	0.0698	0.0698
Echinococcus multilocularis	FTZ F1 alpha	0.0028	0.0698	0.0698
Trichomonas vaginalis	ap endonuclease, putative	0.0022	0	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0028	0.0698	0.1839
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0028	0.0698	0.0698
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0028	0.0698	0.1839
Echinococcus granulosus	ecdysone induced protein 78C	0.0028	0.0698	0.0698
Loa Loa (eye worm)	hypothetical protein	0.0057	0.3793	0.3793
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.3793	0.3793
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0	0.5
Brugia malayi	nuclear hormone receptor	0.0028	0.0698	0.1839
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0028	0.0698	0.0698
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.0113	0.9792	0.9792
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0698	0.0698
Loa Loa (eye worm)	hypothetical protein	0.0113	0.9792	0.9792
Echinococcus granulosus	FTZ F1 alpha	0.0028	0.0698	0.0698
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0028	0.0698	0.0698
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0028	0.0698	0.1839
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0698	0.0698
Schistosoma mansoni	6-phosphofructokinase	0.0115	1	1
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0068	0.496	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0698	0.0698
Loa Loa (eye worm)	hypothetical protein	0.0115	1	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0049	0.295	0.295
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0028	0.0698	0.0698
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0028	0.0698	0.0698
Brugia malayi	Steroid receptor seven-up type 2	0.0028	0.0698	0.1839
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.0113	0.9792	0.9792
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0028	0.0698	0.0698
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0698	0.0698
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.0113	0.9792	0.9792
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0028	0.0698	0.0698
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0028	0.0698	0.0698
Schistosoma mansoni	RAR-like nuclear receptor	0.0028	0.0698	0.0698
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.3793	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0698	0.0698
Schistosoma mansoni	coup transcription factor	0.0028	0.0698	0.0698
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0022	0	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0028	0.0698	0.0698
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0113	0.9792	0.9792
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1866	0.1866
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0698	0.0698
Mycobacterium ulcerans	hypothetical protein	0.0068	0.496	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0028	0.0698	0.1839
Toxoplasma gondii	exonuclease III APE	0.0022	0	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0028	0.0698	0.1839
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0028	0.0698	0.0698
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0115	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0028	0.0698	0.0698
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0028	0.0698	0.0698
Loa Loa (eye worm)	hypothetical protein	0.0066	0.4752	0.4752
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0028	0.0698	0.0698
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0028	0.0698	0.0698
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0028	0.0698	0.0698
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0028	0.0698	0.1839
Schistosoma mansoni	nuclear hormone receptor	0.0028	0.0698	0.0698
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0028	0.0698	0.0698
Brugia malayi	ecdysteroid receptor	0.0028	0.0698	0.1839
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0028	0.0698	0.1839
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0115	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.3793	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0028	0.0698	0.1839
Schistosoma mansoni	thyroid hormone receptor	0.0028	0.0698	0.0698
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0028	0.0698	0.0698
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0022	0	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.1866	0.4919
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.0049	0.295	0.295
Schistosoma mansoni	retinoic acid receptor RXR	0.0028	0.0698	0.0698
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0028	0.0698	0.0698
Giardia lamblia	Hypothetical protein	0.0068	0.496	1
Schistosoma mansoni	hypothetical protein	0.0039	0.1866	0.1866
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0028	0.0698	0.0698
Schistosoma mansoni	thyroid hormone receptor	0.0028	0.0698	0.0698
Brugia malayi	nuclear receptor NHR-88	0.0028	0.0698	0.1839

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 122 %	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)	= 122 %	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)	= 26 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)	= 26 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)	= 26 nM	Binding affinity to ERbeta	ChEMBL.	17459530
IC50 (binding)	= 1435 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)	= 1435 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)	= 56	Selectivity fold for estrogen receptor beta over estrogen receptor alpha	ChEMBL.	15456246
Selectivity (binding)	= 56	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: CHEMBL364176

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 328442