Detailed information for compound 1069618

Basic information

Technical information
  • TDR Targets ID: 1069618
  • Name: [5-[4-amino-7-cyclopropyl-5-fluoro-1-(2-methy lpropyl)benzimidazol-2-yl]furan-2-yl]phosphon ic acid
  • MW: 393.349 | Formula: C18H21FN3O4P
  • H donors: 3 H acceptors: 4 LogP: 2.16 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Cn1c(nc2c1c(cc(c2N)F)C1CC1)c1ccc(o1)P(=O)(O)O)C
  • InChi: 1S/C18H21FN3O4P/c1-9(2)8-22-17-11(10-3-4-10)7-12(19)15(20)16(17)21-18(22)13-5-6-14(26-13)27(23,24)25/h5-7,9-10H,3-4,8,20H2,1-2H3,(H2,23,24,25)
  • InChiKey: SMHGGPUELUHOHO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [5-(4-amino-7-cyclopropyl-5-fluoro-1-isobutyl-benzimidazol-2-yl)-2-furyl]phosphonic acid
  • [5-(4-amino-7-cyclopropyl-5-fluoro-1-isobutyl-2-benzimidazolyl)-2-furyl]phosphonic acid

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni fructose-16-bisphosphatase-related 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
Leishmania major 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
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 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 brucei fructose-1,6-bisphosphatase 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 donovani 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
Toxoplasma gondii fructose-bisphospatase II 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 infantum fructose-1,6-bisphosphatase, cytosolic, putative Get druggable targets OG5_127400 All targets in OG5_127400
Neospora caninum Fructose-1 6-biphosphatase, related 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
Candida albicans similar to S. cerevisiae FBP1 (YLR377C) Fructose-1,6-bisphosphatase 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Neospora caninum fructose-1,6-bisphosphatase, putative Fructose-1,6-bisphosphatase   363 aa 298 aa 32.5 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0141 0.2974 0.2974
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0197 0.0197
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0151 0.3283 0.3283
Toxoplasma gondii fructose-bisphospatase I 0.0141 0.2974 0.2974
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0141 0.2974 0.2974
Echinococcus granulosus histone acetyltransferase KAT2B 0.0147 0.3158 0.3158
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.0206 0.0206
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0256 0.6388 1
Brugia malayi hypothetical protein 0.0119 0.2326 0.2326
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0149 0.3212 0.3212
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0206 0.0206
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0206 0.0206
Schistosoma mansoni survival motor neuron protein 0.0047 0.0197 0.0197
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0044 0.0129 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0206 0.0206
Onchocerca volvulus 0.0047 0.0197 0.0846
Echinococcus granulosus geminin 0.0189 0.4394 0.4394
Onchocerca volvulus Huntingtin homolog 0.0119 0.2326 1
Loa Loa (eye worm) acetyltransferase 0.0151 0.3283 0.3283
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0044 0.0129 0.0129
Schistosoma mansoni hypothetical protein 0.0047 0.0206 0.0206
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0141 0.2974 0.2974
Schistosoma mansoni hypothetical protein 0.0189 0.4394 0.4394
Loa Loa (eye worm) hypothetical protein 0.0119 0.2326 0.2326
Brugia malayi Calcitonin receptor-like protein seb-1 0.0149 0.3212 0.3212
Echinococcus granulosus histone acetyltransferase KAT2B 0.0044 0.0129 0.0129
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0044 0.0129 0.0129
Echinococcus multilocularis lysosomal alpha glucosidase 0.017 0.3838 0.3838
Echinococcus granulosus GPCR family 2 0.0047 0.0206 0.0206
Echinococcus multilocularis lysosomal alpha glucosidase 0.017 0.3838 0.3838
Schistosoma mansoni alpha-glucosidase 0.0146 0.3138 0.3138
Echinococcus multilocularis geminin 0.0189 0.4394 0.4394
Schistosoma mansoni hypothetical protein 0.0047 0.0206 0.0206
Loa Loa (eye worm) hypothetical protein 0.0229 0.5592 0.5592
Brugia malayi acetyltransferase, GNAT family protein 0.0151 0.3283 0.3283
Loa Loa (eye worm) hypothetical protein 0.0119 0.2326 0.2326
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.017 0.3838 0.3838
Loa Loa (eye worm) hypothetical protein 0.0149 0.3212 0.3212
Brugia malayi Glycosyl hydrolases family 31 protein 0.017 0.3838 0.3838
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0206 0.0206
Onchocerca volvulus Huntingtin homolog 0.0119 0.2326 1
Schistosoma mansoni hypothetical protein 0.0047 0.0206 0.0206
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0149 0.3212 0.3212
Giardia lamblia Histone acetyltransferase GCN5 0.0041 0.0019 0.5
Schistosoma mansoni hypothetical protein 0.0047 0.0206 0.0206
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0206 0.0206
Onchocerca volvulus 0.0098 0.172 0.7395
Loa Loa (eye worm) hypothetical protein 0.0102 0.1821 0.1821
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0206 0.0206
Echinococcus granulosus lysosomal alpha glucosidase 0.017 0.3838 0.3838
Schistosoma mansoni hypothetical protein 0.0189 0.4394 0.4394
Brugia malayi hypothetical protein 0.0229 0.5592 0.5592
Plasmodium falciparum histone acetyltransferase GCN5 0.0041 0.0019 0.5
Schistosoma mansoni alpha-glucosidase 0.0146 0.3138 0.3138
Echinococcus multilocularis survival motor neuron protein 1 0.0229 0.5592 0.5592
Echinococcus multilocularis GPCR, family 2 0.0047 0.0206 0.0206
Echinococcus granulosus survival motor neuron protein 1 0.0229 0.5592 0.5592
Schistosoma mansoni hypothetical protein 0.0047 0.0197 0.0197
Schistosoma mansoni hypothetical protein 0.0102 0.1821 0.1821
Trichomonas vaginalis bromodomain-containing protein, putative 0.0044 0.0129 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.0206 0.0206
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0141 0.2974 0.2974
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.0129 1
Brugia malayi latrophilin 2 splice variant baaae 0.0102 0.1821 0.1821
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0151 0.3283 0.3283
Entamoeba histolytica acetyltransferase, GNAT family 0.0041 0.0019 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.06 uM Inhibition of human liver FBPase 1 ChEMBL. 20055427
IC50 (binding) = 0.35 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

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.