TDR Targets

Basic information

Technical information

TDR Targets ID: 1367580
Name: N-[[2-[(3-fluorophenyl)methoxy]phenyl]methyl] aniline
MW: 307.361 | Formula: C20H18FNO
H donors: 1 H acceptors: 0 LogP: 4.97 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cccc(c1)COc1ccccc1CNc1ccccc1
InChi: 1S/C20H18FNO/c21-18-9-6-7-16(13-18)15-23-20-12-5-4-8-17(20)14-22-19-10-2-1-3-11-19/h1-13,22H,14-15H2
InChiKey: WXLHGVADSVDFPI-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

[2-(3-fluorobenzyl)oxybenzyl]-phenyl-amine
ZINC00469481
MLS000579399
N-{2-[(3-fluorobenzyl)oxy]benzyl}aniline
SMR000198682
AH-487/41799641

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	runt-related transcription factor 1	Starlite/ChEMBL	No references
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Homo sapiens	core-binding factor, beta subunit		No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Onchocerca volvulus		Get druggable targets OG5_133916	All targets in OG5_133916
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	hypothetical protein	Get druggable targets OG5_133916	All targets in OG5_133916
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133916	All targets in OG5_133916
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133916	All targets in OG5_133916
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352

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
Loa Loa (eye worm)	hypothetical protein	0.004	0.0086	0.0086
Brugia malayi	photoreceptor-specific nuclear receptor	0.0055	0.0375	0.0375
Echinococcus multilocularis	muscleblind protein 1	0.018	0.2894	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0055	0.0375	0.6018
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0375	0.0375
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.5012	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0055	0.0375	0.0375
Brugia malayi	nuclear receptor RXR	0.004	0.0086	0.0086
Loa Loa (eye worm)	steroid hormone receptor	0.0055	0.0375	0.0375
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0055	0.0375	0.6018
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0	0.5
Plasmodium vivax	SET domain protein, putative	0.0036	0	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0055	0.0375	0.1294
Echinococcus granulosus	FTZ F1 alpha	0.0055	0.0375	0.1294
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.004	0.0086	0.1379
Schistosoma mansoni	nuclear hormone receptor	0.0055	0.0375	0.6018
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0375	0.0375
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0055	0.0375	0.1294
Echinococcus multilocularis	ecdysone induced protein 78C	0.0055	0.0375	0.1294
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.004	0.0086	0.0297
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0055	0.0375	0.6018
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0055	0.0375	0.1294
Brugia malayi	Muscleblind-like protein	0.018	0.2894	0.2894
Onchocerca volvulus		0.0055	0.0375	0.0375
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.4316	0.4316
Brugia malayi	Nuclear hormone receptor-like 1	0.004	0.0086	0.0086
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0055	0.0375	0.1294
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0055	0.0375	0.1294
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0055	0.0375	0.0375
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0055	0.0375	0.0375
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0055	0.0375	0.0375
Onchocerca volvulus	Protein ultraspiracle homolog	0.0055	0.0375	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0535	1	1
Loa Loa (eye worm)	runx1	0.0067	0.0622	0.0622
Loa Loa (eye worm)	hypothetical protein	0.018	0.2894	0.2894
Echinococcus granulosus	ecdysone induced protein 78C	0.0055	0.0375	0.1294
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0055	0.0375	0.0375
Loa Loa (eye worm)	hypothetical protein	0.004	0.0086	0.0086
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0055	0.0375	0.0375
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0055	0.0375	0.0375
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0055	0.0375	0.0375
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0055	0.0375	0.1294
Echinococcus granulosus	muscleblind protein	0.018	0.2894	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0055	0.0375	0.0375
Schistosoma mansoni	RAR-like nuclear receptor	0.0055	0.0375	0.6018
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0055	0.0375	0.1294
Brugia malayi	nuclear receptor NHR-88	0.0055	0.0375	0.0375
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0055	0.0375	0.0375
Brugia malayi	hypothetical protein	0.004	0.0086	0.0086
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0055	0.0375	0.1294
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0055	0.0375	0.0375
Echinococcus multilocularis	muscleblind protein	0.018	0.2894	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0055	0.0375	0.0375
Brugia malayi	Nuclear hormone receptor-like 1	0.004	0.0086	0.0086
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0055	0.0375	0.1294
Schistosoma mansoni	coup transcription factor	0.0055	0.0375	0.6018
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0055	0.0375	0.6018
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0055	0.0375	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0375	0.0375
Onchocerca volvulus		0.0535	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0518	0.9663	0.9663
Brugia malayi	Nuclear hormone receptor-like 1	0.0055	0.0375	0.0375
Loa Loa (eye worm)	hypothetical protein	0.004	0.0086	0.0086
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0055	0.0375	0.0375
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0055	0.0375	0.1294
Loa Loa (eye worm)	hypothetical protein	0.0518	0.9663	0.9663
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0055	0.0375	0.0375
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0055	0.0375	0.0375
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0055	0.0375	0.0375
Brugia malayi	steroid hormone receptor	0.0055	0.0375	0.0375
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.004	0.0086	0.0086
Echinococcus multilocularis	Protein lozenge	0.0067	0.0622	0.2151
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0375	0.0375
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.004	0.0086	0.0297
Loa Loa (eye worm)	hypothetical protein	0.004	0.0086	0.0086
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0055	0.0375	0.0375
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0375	0.0375
Brugia malayi	hypothetical protein	0.004	0.0086	0.0086
Schistosoma mansoni	thyroid hormone receptor	0.0055	0.0375	0.6018
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0055	0.0375	0.6018
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0375	0.0375
Brugia malayi	ecdysteroid receptor	0.0518	0.9663	0.9663
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0055	0.0375	0.1294
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0055	0.0375	0.0375
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0055	0.0375	0.6018
Loa Loa (eye worm)	hypothetical protein	0.0535	1	1
Loa Loa (eye worm)	hypothetical protein	0.018	0.2894	0.2894
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.004	0.0086	0.1379
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0055	0.0375	0.0375
Brugia malayi	nuclear hormone receptor	0.0055	0.0375	0.0375
Loa Loa (eye worm)	hypothetical protein	0.004	0.0086	0.0086
Onchocerca volvulus		0.0286	0.5012	0.5012
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0375	0.0375
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0055	0.0375	0.1294
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0055	0.0375	0.0375
Echinococcus multilocularis	FTZ F1 alpha	0.0055	0.0375	0.1294
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0055	0.0375	0.1294
Brugia malayi	Steroid receptor seven-up type 2	0.0055	0.0375	0.0375
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0055	0.0375	0.6018
Brugia malayi	Pre-SET motif family protein	0.0251	0.4316	0.4316
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0055	0.0375	0.6018
Schistosoma mansoni	lozenge	0.0067	0.0622	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0055	0.0375	0.1294
Schistosoma mansoni	thyroid hormone receptor	0.0055	0.0375	0.6018

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 100 um	PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]	ChEMBL.	No reference
IC50 (binding)	> 100 uM	PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]	ChEMBL.	No reference
Potency (binding)	0.0282 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (binding)	19.9526 uM	PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375]	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709]	ChEMBL.	No reference
Potency (functional)	= 100 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	125.8925 uM	PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (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: CHEMBL1495774

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1367580