TDR Targets

Basic information

Technical information

TDR Targets ID: 105935
Name: [5-amino-2-(4-amino-3-fluorophenyl)-6,8-diflu oro-4-oxochromen-7-yl]methyl decanoate
MW: 490.515 | Formula: C26H29F3N2O4
H donors: 2 H acceptors: 2 LogP: 6.44 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCCC(=O)OCc1c(F)c(N)c2c(c1F)oc(cc2=O)c1ccc(c(c1)F)N
InChi: 1S/C26H29F3N2O4/c1-2-3-4-5-6-7-8-9-21(33)34-14-16-23(28)25(31)22-19(32)13-20(35-26(22)24(16)29)15-10-11-18(30)17(27)12-15/h10-13H,2-9,14,30-31H2,1H3
InChiKey: KWIFNVVMTBJYJA-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

[5-amino-2-(4-amino-3-fluoro-phenyl)-6,8-difluoro-4-oxo-chromen-7-yl]methyl decanoate
decanoic acid [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxo-1-benzopyran-7-yl]methyl ester
[5-azanyl-2-(4-azanyl-3-fluoro-phenyl)-6,8-difluoro-4-oxo-chromen-7-yl]methyl decanoate
capric acid [5-amino-2-(4-amino-3-fluoro-phenyl)-6,8-difluoro-4-keto-chromen-7-yl]methyl ester
decanoic acid [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxo-7-chromenyl]methyl ester

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
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Plasmodium falciparum	glutathione reductase	0.0043	0.011	0.0623
Loa Loa (eye worm)	glutathione reductase	0.0125	0.0893	1
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0269	0.227	0.2224
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0164	0.0824
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Trichomonas vaginalis	conserved hypothetical protein	0.1077	1	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0043	0.011	1
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.1077	1	1
Loa Loa (eye worm)	thioredoxin reductase	0.0125	0.0893	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0126	0.0897	0.6551
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0043	0.011	0.0052
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Plasmodium vivax	glutathione reductase, putative	0.0125	0.0893	1
Schistosoma mansoni	hypothetical protein	0.0172	0.1338	0.594
Trichomonas vaginalis	conserved hypothetical protein	0.0269	0.227	0.2224
Entamoeba histolytica	modulator of drug activity B homolog, putative	0.0269	0.227	1
Entamoeba histolytica	hypothetical protein	0.0269	0.227	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0043	0.011	0.0623
Trichomonas vaginalis	conserved hypothetical protein	0.0269	0.227	0.2224
Trichomonas vaginalis	conserved hypothetical protein	0.1077	1	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0125	0.0893	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.011	0.0623
Trichomonas vaginalis	mercuric reductase, putative	0.0043	0.011	0.0052
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0043	0.011	0.0623
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0043	0.011	0.0406
Trichomonas vaginalis	conserved hypothetical protein	0.0269	0.227	0.2224
Trichomonas vaginalis	conserved hypothetical protein	0.0269	0.227	0.2224
Echinococcus multilocularis	geminin	0.0172	0.1338	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0043	0.011	0.0241
Trichomonas vaginalis	conserved hypothetical protein	0.1077	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0164	0.1832
Trichomonas vaginalis	conserved hypothetical protein	0.1077	1	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0181	0.1427	1
Toxoplasma gondii	thioredoxin reductase	0.0125	0.0893	1
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0269	0.227	0.2224
Entamoeba histolytica	iron-sulfur flavoprotein, putative	0.0269	0.227	1
Trichomonas vaginalis	conserved hypothetical protein	0.1077	1	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0043	0.011	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Trichomonas vaginalis	conserved hypothetical protein	0.0269	0.227	0.2224
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0149	0.1122	0.7771
Trichomonas vaginalis	conserved hypothetical protein	0.1077	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.1077	1	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0043	0.011	1
Trichomonas vaginalis	conserved hypothetical protein	0.1077	1	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0043	0.011	0.0623
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.011	0.0623
Trichomonas vaginalis	conserved hypothetical protein	0.1077	1	1
Mycobacterium tuberculosis	Probable reductase	0.0149	0.1122	0.7771
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0164	0.0489
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0043	0.011	0.0623
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0043	0.011	0.0623
Toxoplasma gondii	NADPH-glutathione reductase	0.0043	0.011	0.0623
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0164	0.0824
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0164	0.0489
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.1077	1	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0149	0.1122	0.7771
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0125	0.0893	0.6102
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Plasmodium falciparum	glutathione reductase	0.0125	0.0893	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0164	0.0489
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.011	0.0623
Trichomonas vaginalis	conserved hypothetical protein	0.0269	0.227	0.2224
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0043	0.011	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0164	0.0824
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0043	0.011	0.038
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0126	0.0897	0.6551
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Trypanosoma brucei	trypanothione reductase	0.0125	0.0893	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0043	0.011	0.0623
Giardia lamblia	NADPH oxidoreductase, putative	0.1077	1	1
Brugia malayi	glutathione reductase	0.0125	0.0893	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.017	0.132	0.9222
Trichomonas vaginalis	conserved hypothetical protein	0.1077	1	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Trypanosoma cruzi	trypanothione reductase, putative	0.0043	0.011	0.0623
Trichomonas vaginalis	conserved hypothetical protein	0.0269	0.227	0.2224
Brugia malayi	exodeoxyribonuclease III family protein	0.0038	0.0058	0.0651
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Trichomonas vaginalis	conserved hypothetical protein	0.0808	0.7425	0.741
Leishmania major	trypanothione reductase	0.0125	0.0893	1
Trichomonas vaginalis	conserved hypothetical protein	0.0269	0.227	0.2224
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0043	0.011	0.0623
Mycobacterium tuberculosis	Probable oxidoreductase	0.0181	0.1427	1
Trichomonas vaginalis	FMN-dependent NADH-azoreductase, putative	0.0269	0.227	0.2224
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0043	0.011	0.0623
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0043	0.011	0.0623
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0043	0.011	0.0623
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0043	0.011	0.1234
Trichomonas vaginalis	glutathione reductase, putative	0.0043	0.011	0.0052
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.011	0.0623
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0164	0.0824
Treponema pallidum	NADH oxidase	0.0043	0.011	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0043	0.011	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.1077	1	1
Brugia malayi	Thioredoxin reductase	0.0125	0.0893	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0164	0.1263
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.1077	1	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0043	0.011	0.0623
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0043	0.011	0.0406
Trichomonas vaginalis	conserved hypothetical protein	0.1077	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.1077	1	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0181	0.1427	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0043	0.011	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0043	0.011	0.0623
Trichomonas vaginalis	conserved hypothetical protein	0.0269	0.227	0.2224
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.011	0.0623
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Plasmodium falciparum	thioredoxin reductase	0.0125	0.0893	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0149	0.1122	0.7771
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Plasmodium vivax	thioredoxin reductase, putative	0.0125	0.0893	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0043	0.011	0.0623
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0043	0.011	0.0623
Schistosoma mansoni	hypothetical protein	0.0172	0.1338	0.594
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Giardia lamblia	NADPH oxidoreductase, putative	0.1077	1	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0149	0.1122	0.7771
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0043	0.011	0.0623
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0043	0.011	0.0623
Trichomonas vaginalis	modulator of drug activity B, putative	0.0269	0.227	0.2224
Plasmodium falciparum	thioredoxin reductase	0.0043	0.011	0.0623
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0181	0.1427	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0149	0.1122	0.7771
Echinococcus granulosus	geminin	0.0172	0.1338	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Body weight change (functional)	= 5 %	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)	= 5 %	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)	= 0.1 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)	= 0.1 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)	> 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)	= 13 %	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)	= 13 %	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	9622547

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: CHEMBL65651
PubChem: 11799252

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 105935