TDR Targets

Basic information

Technical information

TDR Targets ID: 80275
Name: 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluo rochromen-4-one
MW: 306.239 | Formula: C15H9F3N2O2
H donors: 2 H acceptors: 1 LogP: 2.67 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Nc1ccc(cc1F)c1cc(=O)c2c(o1)c(F)cc(c2N)F
InChi: 1S/C15H9F3N2O2/c16-7-3-6(1-2-10(7)19)12-5-11(21)13-14(20)8(17)4-9(18)15(13)22-12/h1-5H,19-20H2
InChiKey: GMOZNFGUSCWVJT-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

5-amino-2-(4-amino-3-fluoro-phenyl)-6,8-difluoro-chromen-4-one
5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-1-benzopyran-4-one
5-azanyl-2-(4-azanyl-3-fluoro-phenyl)-6,8-difluoro-chromen-4-one
5-amino-2-(4-amino-3-fluoro-phenyl)-6,8-difluoro-chromone
5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-chromenone

Targets

Known targets for this compound

No curated genes were found associated with this compound

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	Glycosyl transferase, family 35	0.044	0.5973	0.6229
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0041	0	0.5
Schistosoma mansoni	glycogen phosphorylase	0.044	0.5973	0.7584
Echinococcus granulosus	sodium and chloride dependent glycine	0.0096	0.0823	0.0823
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0567	0.7877	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0096	0.0823	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0587	0.8167	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0096	0.0823	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0096	0.0823	0.1045
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0096	0.0823	0.1045
Brugia malayi	hypothetical protein	0.0096	0.0823	0.1045
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0096	0.0823	0.1045
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0096	0.0823	0.0859
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0096	0.0823	0.1045
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0096	0.0823	0.0859
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0096	0.0823	1
Leishmania major	UDP-galactopyranose mutase	0.0041	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0567	0.7877	1
Plasmodium falciparum	amino acid transporter, putative	0.0096	0.0823	1
Mycobacterium ulcerans	glycogen phosphorylase GlgP	0.019	0.2231	0.2732
Loa Loa (eye worm)	hypothetical protein	0.0567	0.7877	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0041	0	0.5
Trichomonas vaginalis	glycogen phosphorylase, putative	0.044	0.5973	0.5
Toxoplasma gondii	hypothetical protein	0.0096	0.0823	1
Brugia malayi	carbohydrate phosphorylase	0.044	0.5973	0.7584
Echinococcus granulosus	glycogen phosphorylase	0.044	0.5973	0.5973
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0096	0.0823	0.1045
Giardia lamblia	Glycogen phosphorylase	0.044	0.5973	0.5
Plasmodium vivax	amine transporter, putative	0.0096	0.0823	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0096	0.0823	0.1045
Schistosoma mansoni	glycogen phosphorylase	0.019	0.2231	0.2833
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0096	0.0823	0.0823
Schistosoma mansoni	hypothetical protein	0.0051	0.0146	0.0186
Plasmodium falciparum	transporter, putative	0.0096	0.0823	1
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0096	0.0823	0.1045
Onchocerca volvulus	Glycogen phosphorylase homolog	0.044	0.5973	0.7584
Mycobacterium tuberculosis	Probable glycogen phosphorylase GlgP	0.019	0.2231	0.2956
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0096	0.0823	0.1045
Trichomonas vaginalis	glycogen phosphorylase, putative	0.044	0.5973	0.5
Echinococcus granulosus	glycogen phosphorylase	0.044	0.5973	0.5973
Loa Loa (eye worm)	serotonin transporter b	0.0567	0.7877	1
Echinococcus granulosus	Glycosyl transferase family 35	0.044	0.5973	0.5973
Schistosoma mansoni	glycogen phosphorylase	0.044	0.5973	0.7584
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0823	0.1045
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0587	0.8167	1
Chlamydia trachomatis	glycogen phosphorylase	0.044	0.5973	1
Treponema pallidum	sodium- and chloride- dependent transporter	0.0567	0.7877	0.5
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0096	0.0823	0.1045
Onchocerca volvulus		0.0096	0.0823	0.1045
Onchocerca volvulus		0.0096	0.0823	0.1045
Echinococcus granulosus	serotonin transporter	0.0567	0.7877	0.7877
Schistosoma mansoni	sodium/chloride dependent transporter	0.0567	0.7877	1
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0096	0.0823	0.1378
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0041	0	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0096	0.0823	1
Echinococcus multilocularis	serotonin transporter	0.0567	0.7877	0.8213
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0096	0.0823	0.1045
Toxoplasma gondii	hypothetical protein	0.0096	0.0823	1
Onchocerca volvulus		0.0096	0.0823	0.1045
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0823	0.1045
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0096	0.0823	0.1045
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0096	0.0823	0.1045
Loa Loa (eye worm)	glycogen phosphorylase	0.044	0.5973	0.7584
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0096	0.0823	0.0859
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0096	0.0823	0.0859
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0823	0.1045
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0096	0.0823	0.1045
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0567	0.7877	1
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0096	0.0823	0.0859
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0096	0.0823	0.1045
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0096	0.0823	0.0823
Onchocerca volvulus		0.0567	0.7877	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0823	0.1045
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0096	0.0823	0.1045
Loa Loa (eye worm)	hypothetical protein	0.0567	0.7877	1
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0096	0.0823	0.0823
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0823	0.1045
Schistosoma mansoni	sodium/chloride dependent transporter	0.0096	0.0823	0.1045
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0567	0.7877	1
Entamoeba histolytica	glycogen phosphorylase, putative	0.044	0.5973	1
Brugia malayi	Serotonin receptor	0.0482	0.6597	0.8376
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0545	0.7548	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0823	0.1045
Echinococcus granulosus	sodium and chloride dependent glycine	0.0096	0.0823	0.0823
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0096	0.0823	0.1045
Echinococcus multilocularis	glycogen phosphorylase	0.044	0.5973	0.6229
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0823	0.1045
Echinococcus multilocularis	glycogen phosphorylase	0.044	0.5973	0.6229
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0096	0.0823	0.0823
Entamoeba histolytica	glycogen phosphorylase, putative	0.044	0.5973	1
Echinococcus multilocularis	conserved hypothetical protein	0.0682	0.959	1
Loa Loa (eye worm)	norepinephrine transporter	0.0567	0.7877	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Body weight change (functional)	= 7.4 %	Compound was tested for percentage Body weight change in vivo against MCF-7 cells implanted into Nude Mice, Dosage of the compound 25 (mg/kg)	ChEMBL.	9622547
Body weight change (functional)	= 7.4 %	Compound was tested for percentage Body weight change in vivo against MCF-7 cells implanted into Nude Mice, Dosage of the compound 25 (mg/kg)	ChEMBL.	9622547
IC50 (functional)	= 0.0012 uM	Growth-Inhibitory activity against MCF-7 Cells in the absence of S-9 Mix	ChEMBL.	9191967
IC50 (functional)	= 0.0012 uM	In vitro Growth Inhibitory activity against MCF-7 Human breast cancer cell line	ChEMBL.	9191967
IC50 (functional)	= 0.0012 uM	Growth-Inhibitory activity against MCF-7 Cells in the absence of S-9 Mix	ChEMBL.	9191967
IC50 (functional)	= 0.0012 uM	In vitro Growth Inhibitory activity against MCF-7 Human breast cancer cell line	ChEMBL.	9191967
IC50 (functional)	= 0.0013 uM	In vitro Growth Inhibitory activity against A2780 Human ovarian cancer cell line	ChEMBL.	9191967
IC50 (functional)	= 0.0013 uM	In vitro Growth Inhibitory activity against A2780 Human ovarian cancer cell line	ChEMBL.	9191967
IC50 (functional)	= 0.0025 uM	In vitro Growth Inhibitory activity against SK-BR-3 Human breast cancer cell line	ChEMBL.	9191967
IC50 (functional)	= 0.0025 uM	In vitro Growth Inhibitory activity against SK-BR-3 Human breast cancer cell line	ChEMBL.	9191967
IC50 (functional)	= 0.0028 uM	In vitro Growth Inhibitory activity against HepG2 Human liver cancer cell line	ChEMBL.	9191967
IC50 (functional)	= 0.0028 uM	In vitro Growth Inhibitory activity against HepG2 Human liver cancer cell line	ChEMBL.	9191967
IC50 (functional)	= 0.013 uM	In vitro Growth Inhibitory activity against Ishikawa Human endometrial cancer cell line	ChEMBL.	9191967
IC50 (functional)	= 0.013 uM	In vitro Growth Inhibitory activity against Ishikawa Human endometrial cancer cell line	ChEMBL.	9191967
IC50 (functional)	= 0.014 uM	In vitro Growth Inhibitory activity of the compound against OVCAR-3 Human ovarian cancer cell line	ChEMBL.	9191967
IC50 (functional)	= 0.014 uM	In vitro Growth Inhibitory activity of the compound against OVCAR-3 Human ovarian cancer cell line	ChEMBL.	9191967
IC50 (functional)	= 0.025 uM	Growth-Inhibitory activity against MCF-7 Cells in the presence of S-9 Mix	ChEMBL.	9191967
IC50 (functional)	= 0.025 uM	Growth-Inhibitory activity against MCF-7 Cells in the presence of S-9 Mix	ChEMBL.	9191967
IC50 (functional)	= 0.031 uM	In vitro Growth Inhibitory activity against T-47D Human breast cancer cell line	ChEMBL.	9191967
IC50 (functional)	= 0.031 uM	In vitro Growth Inhibitory activity against T-47D Human breast cancer cell line	ChEMBL.	9191967
IC50 (functional)	= 0.04 uM	In vitro cytotoxicity against MCF-7 cell lines, treated for 3 days then uptake of neutral red dye was measured	ChEMBL.	9622547
IC50 (functional)	= 0.04 uM	In vitro cytotoxicity against MCF-7 cell lines, treated for 3 days then uptake of neutral red dye was measured	ChEMBL.	9622547
IC50 (functional)	> 1 uM	In vitro Growth Inhibitory activity against MD-453 Human breast cancer cell line	ChEMBL.	9191967
IC50 (functional)	> 1 uM	In vitro Growth Inhibitory activity against MKN Human stomach cancer cell line	ChEMBL.	9191967
IC50 (functional)	> 1 uM	In vitro Growth Inhibitory activity against WiDr Human colon cancer cell line	ChEMBL.	9191967
IC50 (functional)	> 1 uM	In vitro Growth Inhibitory activity against ACHN Human kidney cancer cell line	ChEMBL.	9191967
IC50 (functional)	> 1 uM	In vitro Growth Inhibitory activity against PSN-1 Human pancreas cancer cell line	ChEMBL.	9191967
IC50 (functional)	> 1 uM	In vitro Growth Inhibitory activity against A431 Human vulva cancer cell line	ChEMBL.	9191967
IC50 (functional)	> 1 uM	In vitro Growth Inhibitory activity against MD-453 Human breast cancer cell line	ChEMBL.	9191967
IC50 (functional)	> 1 uM	In vitro Growth Inhibitory activity against MKN Human stomach cancer cell line	ChEMBL.	9191967
IC50 (functional)	> 1 uM	In vitro Growth Inhibitory activity against WiDr Human colon cancer cell line	ChEMBL.	9191967
IC50 (functional)	> 1 uM	In vitro Growth Inhibitory activity against ACHN Human kidney cancer cell line	ChEMBL.	9191967
IC50 (functional)	> 1 uM	In vitro Growth Inhibitory activity against PSN-1 Human pancreas cancer cell line	ChEMBL.	9191967
IC50 (functional)	> 1 uM	In vitro Growth Inhibitory activity against A431 Human vulva cancer cell line	ChEMBL.	9191967
IC50 (functional)	> 100 uM	In vitro cytotoxicity against HeLa S3 cell lines, treated for 3 days then uptake of neutral red dye was measured	ChEMBL.	9622547
IC50 (functional)	> 100 uM	In vitro cytotoxicity against HeLa S3 cell lines, treated for 3 days then uptake of neutral red dye was measured	ChEMBL.	9622547
T/C min (functional)	= 11 %	Ratio of tumor growth rate of the drug-treated group relative to that of the control group at a dose of 25 mg/kg	ChEMBL.	9622547
T/C min (functional)	= 11 %	Ratio of tumor growth rate of the drug-treated group relative to that of the control group at a dose of 25 mg/kg	ChEMBL.	9622547

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	9191967

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: CHEMBL54875
PubChem: 10267124

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 80275