TDR Targets

Basic information

Technical information

TDR Targets ID: 1272006
Name: 1-[5-(4-fluorophenyl)furan-2-yl]-N-(pyridin-2 -ylmethyl)methanamine hydrochloride
MW: 318.773 | Formula: C17H16ClFN2O
H donors: 1 H acceptors: 1 LogP: 3.41 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)c1ccc(o1)CNCc1ccccn1.Cl
InChi: 1S/C17H15FN2O.ClH/c18-14-6-4-13(5-7-14)17-9-8-16(21-17)12-19-11-15-3-1-2-10-20-15;/h1-10,19H,11-12H2;1H
InChiKey: IBZQKWCHFACEPB-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

1-[5-(4-fluorophenyl)-2-furyl]-N-(2-pyridylmethyl)methanamine hydrochloride
[5-(4-fluorophenyl)-2-furyl]methyl-(2-pyridylmethyl)amine hydrochloride
SMR000525085
[5-(4-Fluoro-phenyl)-furan-2-ylmethyl]-pyridin-2-ylmethyl-amine
MLS001208664

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	breast cancer 1, early onset	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	EYA transcriptional coactivator and phosphatase 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664
Schistosoma mansoni	eyes absent homolog	Get druggable targets OG5_129664	All targets in OG5_129664
Brugia malayi	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664
Schistosoma japonicum	ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative	Get druggable targets OG5_129664	All targets in OG5_129664

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
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0923	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0923	0.1716
Mycobacterium ulcerans	lipase LipD	0.0043	0.0923	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0923	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0923	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0923	0.1716
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0923	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.3361	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0923	0.5
Brugia malayi	hypothetical protein	0.003	0.0418	0.1243
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0923	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0923	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0923	0.1716
Brugia malayi	hypothetical protein	0.0106	0.3361	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0923	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0923	0.2746
Toxoplasma gondii	ABC1 family protein	0.0043	0.0923	1
Schistosoma mansoni	eyes absent homolog	0.0106	0.3361	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0923	0.1716
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0923	0.1716
Loa Loa (eye worm)	hypothetical protein	0.0106	0.3361	1
Onchocerca volvulus		0.0043	0.0923	0.5
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0923	0.1716
Onchocerca volvulus		0.0043	0.0923	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0923	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0418	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0923	0.5
Brugia malayi	beta-lactamase family protein	0.0043	0.0923	0.2746
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0923	0.1716
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0923	0.5
Brugia malayi	beta-lactamase family protein	0.0043	0.0923	0.2746
Onchocerca volvulus		0.0043	0.0923	0.5
Brugia malayi	beta-lactamase	0.0043	0.0923	0.2746
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0923	0.1716
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0923	0.5
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0923	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0923	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0923	0.5
Leishmania major	hypothetical protein, conserved	0.0043	0.0923	1
Trichomonas vaginalis	esterase, putative	0.0043	0.0923	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0923	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0418	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0923	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1259 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	0.1585 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 2.8184 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)	9.285 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.0148 uM	PubChem BioAssay. qHTS for Inhibitors of the Phosphatase Activity of Eya2: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143]	ChEMBL.	No reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	23.9341 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	25.929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	39.8107 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 (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Homo sapiens	ChEMBL23

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: CHEMBL1385232

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1272006