TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 296.339 | Formula: C18H17FN2O
H donors: 1 H acceptors: 2 LogP: 4.15 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc(cc1)c1nn(c2c1cccc2F)C1CCCC1
InChi: 1S/C18H17FN2O/c19-16-7-3-6-15-17(12-8-10-14(22)11-9-12)20-21(18(15)16)13-4-1-2-5-13/h3,6-11,13,22H,1-2,4-5H2
InChiKey: IYPUUNMLLKLEOH-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

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
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0007	0.0151	0.0151
Brugia malayi	nuclear receptor NHR-88	0.0007	0.0151	0.0151
Brugia malayi	steroid hormone receptor	0.0007	0.0151	0.0151
Schistosoma mansoni	thyroid hormone receptor	0.0007	0.0151	0.0151
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0151	0.0151
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0007	0.0151	0.0151
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0007	0.0151	0.0151
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0007	0.0151	0.0151
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0007	0.0151	0.0151
Brugia malayi	Steroid receptor seven-up type 2	0.0007	0.0151	0.0151
Trypanosoma brucei	mitogen-activated protein kinase kinase 5	0.0233	1	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0007	0.0151	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0151	0.0151
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0151	0.0151
Trichomonas vaginalis	STE family protein kinase	0.0233	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0007	0.0151	0.0151
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0151	0.0151
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0151	0.0151
Brugia malayi	photoreceptor-specific nuclear receptor	0.0007	0.0151	0.0151
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0007	0.0151	0.0151
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0007	0.0151	0.0151
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0007	0.0151	0.0151
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0007	0.0151	0.0151
Echinococcus multilocularis	serine:threonine protein kinase Chk2	0.0231	0.9909	0.9909
Brugia malayi	nuclear hormone receptor	0.0007	0.0151	0.0151
Schistosoma mansoni	protein kinase	0.0233	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0007	0.0151	0.0151
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0007	0.0151	0.0151
Echinococcus multilocularis	FTZ F1 alpha	0.0007	0.0151	0.0151
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0007	0.0151	0.0151
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0007	0.0151	0.0151
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	0.0231	0.9905	0.9905
Schistosoma mansoni	serine/threonine protein kinase	0.0231	0.9909	0.9909
Echinococcus granulosus	ecdysone induced protein 78C	0.0007	0.0151	0.0151
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0007	0.0151	0.0151
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0007	0.0151	0.0151
Schistosoma mansoni	nuclear hormone receptor	0.0007	0.0151	0.0151
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0007	0.0151	0.0151
Echinococcus granulosus	FTZ F1 alpha	0.0007	0.0151	0.0151
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0151	0.0151
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0007	0.0151	0.0151
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0007	0.0151	0.0151
Schistosoma mansoni	RAR-like nuclear receptor	0.0007	0.0151	0.0151
Trichomonas vaginalis	STE family protein kinase	0.0233	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0151	0.0151
Brugia malayi	ecdysteroid receptor	0.0007	0.0151	0.0151
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0007	0.0151	0.0151
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0007	0.0151	0.0151
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0151	0.0151
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0007	0.0151	0.0151
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0007	0.0151	0.0151
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0007	0.0151	0.0151
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0007	0.0151	0.0151
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0007	0.0151	0.0151
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0007	0.0151	0.5
Onchocerca volvulus		0.0007	0.0151	0.5
Giardia lamblia	Kinase, STE STE20	0.0233	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0007	0.0151	0.0151
Schistosoma mansoni	retinoic acid receptor RXR	0.0007	0.0151	0.0151
Entamoeba histolytica	protein kinase, putative	0.0231	0.9909	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0007	0.0151	0.0151
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0007	0.0151	0.0151
Echinococcus granulosus	serine:threonine protein kinase Chk2	0.0231	0.9909	0.9909
Trypanosoma cruzi	mitogen-activated protein kinase kinase 5	0.0233	1	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0007	0.0151	0.0151
Trichomonas vaginalis	STE family protein kinase	0.0233	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0007	0.0151	0.0151
Loa Loa (eye worm)	STE/STE7/MEK1 protein kinase	0.0233	1	1
Echinococcus multilocularis	dual specificity mitogen activated protein	0.0233	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0007	0.0151	0.0151
Schistosoma mansoni	coup transcription factor	0.0007	0.0151	0.0151
Brugia malayi	Nuclear hormone receptor-like 1	0.0007	0.0151	0.0151
Echinococcus multilocularis	ecdysone induced protein 78C	0.0007	0.0151	0.0151
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0007	0.0151	0.0151
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0007	0.0151	0.0151
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0007	0.0151	0.0151
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0007	0.0151	0.0151
Entamoeba histolytica	protein kinase, putative	0.0231	0.9909	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0007	0.0151	0.0151
Echinococcus granulosus	dual specificity mitogen activated protein	0.0233	1	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	0.0231	0.9905	0.9905
Schistosoma mansoni	thyroid hormone receptor	0.0007	0.0151	0.0151
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0007	0.0151	0.0151
Leishmania major	mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860	0.0233	1	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0007	0.0151	0.0151
Onchocerca volvulus	Bile acid receptor homolog	0.0007	0.0151	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0007	0.0151	0.0151
Loa Loa (eye worm)	steroid hormone receptor	0.0007	0.0151	0.0151
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0007	0.0151	0.0151

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 330 nM	Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity	ChEMBL.	15588074
EC50 (binding)	= 330 nM	Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity	ChEMBL.	15588074
Efficacy (binding)	= 34 %	Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity at 10 uM relative to 17beta-estradiol	ChEMBL.	15588074
Efficacy (binding)	= 34 %	Activity at human ERalpha expressed in HAECT1 cells assessed as stimulation of creatine kinase activity at 10 uM relative to 17beta-estradiol	ChEMBL.	15588074
Efficacy (binding)	= 80 %	Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription at 10 uM relative to 17beta-estradiol	ChEMBL.	15588074
Efficacy (binding)	= 80 %	Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription at 10 uM relative to 17beta-estradiol	ChEMBL.	15588074
IC50 (binding)	= 18 nM	Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription	ChEMBL.	15588074
IC50 (binding)	= 18 nM	Activity at human ERalpha expressed in HAECT1 cells assessed as inhibition of NFkappaB transcription	ChEMBL.	15588074
Inhibition (functional)	= 22 %	Inhibition of VCAM1 mRNA levels in high fat diet fed C57BL/6 mouse liver at 10 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 22 %	Inhibition of VCAM1 mRNA levels in high fat diet fed C57BL/6 mouse liver at 10 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 29 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 10 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 29 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 10 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 31 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 2.5 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 31 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 2.5 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 32 %	Inhibition of VCAM1 mRNA levels in high fat diet fed C57BL/6 mouse liver at 5 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 32 %	Inhibition of VCAM1 mRNA levels in high fat diet fed C57BL/6 mouse liver at 5 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 39 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 5 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 39 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 5 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 45 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 10 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 45 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 10 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 49 %	Inhibition of VCAM1 mRNA levels in high fat diet fed C57BL/6 mouse liver at 2.5 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 49 %	Inhibition of VCAM1 mRNA levels in high fat diet fed C57BL/6 mouse liver at 2.5 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 56 %	Inhibition of TNFalpha mRNA levels in high fat diet fed C57BL/6 mouse liver at 2.5 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 56 %	Inhibition of TNFalpha mRNA levels in high fat diet fed C57BL/6 mouse liver at 2.5 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 61 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 5 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 61 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 5 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 66 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 5 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 66 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 5 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 69 %	Inhibition of TNFalpha mRNA levels in high fat diet fed C57BL/6 mouse liver at 10 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 69 %	Inhibition of TNFalpha mRNA levels in high fat diet fed C57BL/6 mouse liver at 10 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 71 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 5 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 71 %	Inhibition of VCAM1 mRNA levels in high fat diet fed C57BL/6 mouse liver at 5 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 71 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 5 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 71 %	Inhibition of VCAM1 mRNA levels in high fat diet fed C57BL/6 mouse liver at 5 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 72 %	Inhibition of TNFalpha mRNA levels in high fat diet fed C57BL/6 mouse liver at 5 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 72 %	Inhibition of TNFalpha mRNA levels in high fat diet fed C57BL/6 mouse liver at 5 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 76 %	Inhibition of TNFalpha mRNA levels in high fat diet fed C57BL/6 mouse liver at 2.5 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 76 %	Inhibition of TNFalpha mRNA levels in high fat diet fed C57BL/6 mouse liver at 2.5 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 80 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 2.5 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 80 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 2.5 mg/kg, po for 5 weeks	ChEMBL.	15588074
Inhibition (functional)	= 92 %	Inhibition of VCAM1 mRNA levels in high fat diet fed C57BL/6 mouse liver at 10 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 92 %	Inhibition of VCAM1 mRNA levels in high fat diet fed C57BL/6 mouse liver at 10 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 93 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 2.5 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 93 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 2.5 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 94 %	Inhibition of VCAM1 mRNA levels in high fat diet fed C57BL/6 mouse liver at 2.5 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 94 %	Inhibition of VCAM1 mRNA levels in high fat diet fed C57BL/6 mouse liver at 2.5 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 100 %	Inhibition of TNFalpha mRNA levels in high fat diet fed C57BL/6 mouse liver at 10 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 100 %	Inhibition of TNFalpha mRNA levels in high fat diet fed C57BL/6 mouse liver at 5 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 100 %	Inhibition of TNFalpha mRNA levels in high fat diet fed C57BL/6 mouse liver at 10 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 100 %	Inhibition of TNFalpha mRNA levels in high fat diet fed C57BL/6 mouse liver at 5 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 110 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 10 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 110 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 10 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 120 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 10 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 120 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 2.5 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 120 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 10 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074
Inhibition (functional)	= 120 %	Inhibition of MHC mRNA levels in high fat diet fed C57BL/6 mouse liver at 2.5 mg/kg, po for 5 weeks relative to ethynyl estradiol	ChEMBL.	15588074

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: CHEMBL373743

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 417406