TDR Targets

Basic information

Technical information

TDR Targets ID: 1069619
Name: [5-[4-amino-5-fluoro-1-(2-methylpropyl)-7-phe nylbenzimidazol-2-yl]furan-2-yl]phosphonic ac id
MW: 429.381 | Formula: C21H21FN3O4P
H donors: 3 H acceptors: 4 LogP: 2.88 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(Cn1c(nc2c1c(cc(c2N)F)c1ccccc1)c1ccc(o1)P(=O)(O)O)C
InChi: 1S/C21H21FN3O4P/c1-12(2)11-25-20-14(13-6-4-3-5-7-13)10-15(22)18(23)19(20)24-21(25)16-8-9-17(29-16)30(26,27)28/h3-10,12H,11,23H2,1-2H3,(H2,26,27,28)
InChiKey: LXNILWSFMKYWNX-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-(4-amino-5-fluoro-1-isobutyl-7-phenyl-benzimidazol-2-yl)-2-furyl]phosphonic acid
[5-(4-amino-5-fluoro-1-isobutyl-7-phenyl-2-benzimidazolyl)-2-furyl]phosphonic acid
[5-[4-amino-5-fluoro-1-(2-methylpropyl)-7-phenyl-benzimidazol-2-yl]furan-2-yl]phosphonic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Fructose-1,6-bisphosphatase	Starlite/ChEMBL	References
Homo sapiens	fructose-1,6-bisphosphatase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	Fructose-1 6-biphosphatase, related	Get druggable targets OG5_127400	All targets in OG5_127400
Toxoplasma gondii	fructose-bisphospatase II	Get druggable targets OG5_127400	All targets in OG5_127400
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	Get druggable targets OG5_127400	All targets in OG5_127400
Leishmania braziliensis	fructose-1,6-bisphosphatase, cytosolic, putative	Get druggable targets OG5_127400	All targets in OG5_127400
Trypanosoma congolense	fructose-1,6-bisphosphate, cytosolic, putative	Get druggable targets OG5_127400	All targets in OG5_127400
Leishmania infantum	fructose-1,6-bisphosphatase, cytosolic, putative	Get druggable targets OG5_127400	All targets in OG5_127400
Echinococcus granulosus	fructose 16 bisphosphatase 1	Get druggable targets OG5_127400	All targets in OG5_127400
Brugia malayi	fructose-1,6-bisphosphatase	Get druggable targets OG5_127400	All targets in OG5_127400
Schistosoma japonicum	ko:K03841 fructose-1,6-bisphosphatase I, putative	Get druggable targets OG5_127400	All targets in OG5_127400
Candida albicans	similar to S. cerevisiae FBP1 (YLR377C) Fructose-1,6-bisphosphatase	Get druggable targets OG5_127400	All targets in OG5_127400
Leishmania major		Get druggable targets OG5_127400	All targets in OG5_127400
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	Get druggable targets OG5_127400	All targets in OG5_127400
Leishmania donovani	fructose-1,6-bisphosphatase, cytosolic, putative	Get druggable targets OG5_127400	All targets in OG5_127400
Trypanosoma brucei gambiense	fructose-1,6-bisphosphate, cytosolic, putative	Get druggable targets OG5_127400	All targets in OG5_127400
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	Get druggable targets OG5_127400	All targets in OG5_127400
Leishmania mexicana	fructose-1,6-bisphosphatase, cytosolic, putative	Get druggable targets OG5_127400	All targets in OG5_127400
Trypanosoma brucei	fructose-1,6-bisphosphatase	Get druggable targets OG5_127400	All targets in OG5_127400
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	Get druggable targets OG5_127400	All targets in OG5_127400
Schistosoma mansoni	fructose-16-bisphosphatase-related	Get druggable targets OG5_127400	All targets in OG5_127400

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	CES-1 homolog	Fructose-1,6-bisphosphatase	363 aa	319 aa	60.5 %
Toxoplasma gondii	fructose-bisphospatase I	fructose-1,6-bisphosphatase 1	338 aa	326 aa	31.0 %
Toxoplasma gondii	fructose-bisphospatase I	Fructose-1,6-bisphosphatase	363 aa	326 aa	31.3 %
Neospora caninum	fructose-1,6-bisphosphatase, putative	Fructose-1,6-bisphosphatase	363 aa	298 aa	32.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0021	0.009	0.009
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.0522	0.0522
Mycobacterium tuberculosis	Probable oxidoreductase	0.0142	0.3456	1
Leishmania major	hypothetical protein, conserved	0.0024	0.0182	0.0137
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0041	0.0658	0.1793
Brugia malayi	MH2 domain containing protein	0.0115	0.2708	0.2708
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0041	0.0658	0.0614
Brugia malayi	Thioredoxin reductase	0.0056	0.1064	0.1064
Toxoplasma gondii	LsmAD domain-containing protein	0.0024	0.0182	0.0137
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.1203	0.3393
Echinococcus granulosus	zinc finger protein	0.002	0.006	0.006
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0041	0.0658	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0182	0.0137
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0041	0.0658	0.0614
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.1203	0.163
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0142	0.3456	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0019	0.0046	0.0046
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0019	0.0046	0.5
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0041	0.0658	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0115	0.2708	0.2708
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0041	0.0658	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0142	0.3456	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0024	0.0182	0.134
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0061	0.1194	0.1194
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0056	0.1064	0.2985
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0142	0.3456	1
Toxoplasma gondii	exonuclease III APE	0.0041	0.0658	0.0614
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0658	0.0658
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0041	0.0658	0.0614
Brugia malayi	hypothetical protein	0.0024	0.0182	0.0182
Leishmania major	trypanothione reductase	0.0056	0.1064	0.1022
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.08	0.08
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.1203	0.1162
Brugia malayi	exodeoxyribonuclease III family protein	0.0041	0.0658	0.0658
Brugia malayi	PHD-finger family protein	0.0025	0.0211	0.0211
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0712	0.0712
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0019	0.0046	0.0046
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.08	0.08
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.08	0.08
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.1066	0.1066
Brugia malayi	Bromodomain containing protein	0.0076	0.1627	0.1627
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0182	0.134
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.0141	0.3409	0.3378
Loa Loa (eye worm)	thioredoxin reductase	0.0056	0.1064	0.1064
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0182	0.134
Plasmodium falciparum	glutathione reductase	0.0056	0.1064	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0238	0.6113	0.6113
Brugia malayi	Bromodomain containing protein	0.0039	0.0589	0.0589
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0591	0.0591
Trypanosoma brucei	sedoheptulose-1,7-bisphosphatase	0.0141	0.3409	0.3378
Echinococcus granulosus	thioredoxin glutathione reductase	0.0056	0.1064	0.1064
Trypanosoma cruzi	trypanothione reductase, putative	0.0056	0.1064	0.1022
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.08	0.08
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.0182	0.0137
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0041	0.0658	0.0658
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0061	0.1194	0.1194
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.1203	0.1203
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.08	0.08
Schistosoma mansoni	ap endonuclease	0.0041	0.0658	0.0658
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.0522	0.0522
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0041	0.0658	0.0614
Toxoplasma gondii	sedoheptulose-1,7-bisphosphatase	0.0141	0.3409	0.3378
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1066	0.1066
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0128	0.3059	0.8837
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.08	0.08
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.1066	0.1066
Schistosoma mansoni	hypothetical protein	0.0049	0.0854	0.0854
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.1203	0.1203
Mycobacterium tuberculosis	Probable dehydrogenase	0.0128	0.3059	0.8837
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0128	0.3059	0.8837
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.08	0.08
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.1203	0.1203
Loa Loa (eye worm)	glutaminase	0.0275	0.7143	0.7143
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.1066	0.1066
Brugia malayi	glutaminase DH11.1	0.0275	0.7143	0.7143
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0019	0.0046	0.0046
Toxoplasma gondii	thioredoxin reductase	0.0056	0.1064	0.1022
Trypanosoma brucei	trypanothione reductase	0.0056	0.1064	0.1022
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0854	0.0854
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0854	0.0854
Echinococcus multilocularis	zinc finger protein	0.002	0.006	0.006
Loa Loa (eye worm)	bromodomain containing protein	0.0018	0.0006	0.0006
Schistosoma mansoni	zinc finger protein	0.002	0.006	0.006
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.08	0.08
Trichomonas vaginalis	ap endonuclease, putative	0.0041	0.0658	0.0861
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.1203	0.163
Loa Loa (eye worm)	PHD-finger family protein	0.0021	0.009	0.009
Schistosoma mansoni	hypothetical protein	0.0038	0.0573	0.0573
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0041	0.0658	0.0658
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1506	0.1506
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0182	0.0182
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0182	0.0137
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.08	0.08
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0041	0.0658	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.1203	0.163
Onchocerca volvulus		0.0049	0.0854	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0573	0.0573
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0041	0.0658	0.6008
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.1203	0.1203
Plasmodium vivax	thioredoxin reductase, putative	0.0056	0.1064	1
Mycobacterium ulcerans	glutaminase	0.0275	0.7143	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0056	0.1064	0.1064
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0041	0.0658	0.0861
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.1203	0.1162
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0128	0.3059	0.8837
Trichomonas vaginalis	glutaminase, putative	0.0275	0.7143	1
Trichomonas vaginalis	ap endonuclease, putative	0.0041	0.0658	0.0861
Schistosoma mansoni	bromodomain containing protein	0.0064	0.1295	0.1295
Plasmodium falciparum	thioredoxin reductase	0.0056	0.1064	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.0144	0.0144
Loa Loa (eye worm)	glutaminase 2	0.0275	0.7143	0.7143
Brugia malayi	glutathione reductase	0.0056	0.1064	0.1064
Schistosoma mansoni	glutaminase	0.0275	0.7143	0.7143
Brugia malayi	hypothetical protein	0.0238	0.6113	0.6113
Toxoplasma gondii	fructose-bisphospatase I	0.0141	0.3409	0.3378
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0573	0.0573
Loa Loa (eye worm)	hypothetical protein	0.0238	0.6113	0.6113
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.0144	0.0144
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0041	0.0658	0.6008
Mycobacterium tuberculosis	Probable reductase	0.0128	0.3059	0.8837
Plasmodium vivax	glutathione reductase, putative	0.0056	0.1064	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0019	0.0046	0.0046
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.0144	0.0144
Schistosoma mansoni	ap endonuclease	0.0041	0.0658	0.0658
Loa Loa (eye worm)	glutathione reductase	0.0056	0.1064	0.1064
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0128	0.3059	0.8837
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0041	0.0658	0.0658
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.0141	0.3409	0.3378
Echinococcus granulosus	survival motor neuron protein 1	0.0238	0.6113	0.6113
Loa Loa (eye worm)	MH2 domain-containing protein	0.0115	0.2708	0.2708

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.09 uM	Inhibition of human liver FBPase 1	ChEMBL.	20055427
IC50 (binding)	= 0.9 uM	Inhibition of rat liver FBPase 1	ChEMBL.	20055427

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: CHEMBL571018

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 1069619