Detailed information for compound 1071203

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.433 | Formula: C20H28FN4O4P
  • H donors: 3 H acceptors: 4 LogP: -0.37 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Cn1c(nc2c1c(CCCN(C)C)cc(c2N)F)c1ccc(o1)P(=O)(O)O)C
  • InChi: 1S/C20H28FN4O4P/c1-12(2)11-25-19-13(6-5-9-24(3)4)10-14(21)17(22)18(19)23-20(25)15-7-8-16(29-15)30(26,27)28/h7-8,10,12H,5-6,9,11,22H2,1-4H3,(H2,26,27,28)
  • InChiKey: YHLNHQYFWQHMDO-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Trypanosoma cruzi 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
Leishmania mexicana fructose-1,6-bisphosphatase, cytosolic, putative 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
Trypanosoma congolense fructose-1,6-bisphosphate, 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
Schistosoma mansoni fructose-16-bisphosphatase-related 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
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
Leishmania donovani fructose-1,6-bisphosphatase, cytosolic, putative 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
Toxoplasma gondii fructose-bisphospatase II 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 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
Leishmania braziliensis fructose-1,6-bisphosphatase, 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
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
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis SAM and MBT domain containing protein 0.0055 0.0447 0.0447
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.0447 0.5
Echinococcus granulosus muscleblind protein 0.0144 0.1614 0.1614
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0433 0.0433
Echinococcus granulosus inositol monophosphatase 1 0.0042 0.0287 0.0287
Schistosoma mansoni hypothetical protein 0.0024 0.0045 0.0045
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0141 0.1563 0.3078
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0215 0.2533 0.2533
Echinococcus granulosus beta LACTamase domain containing family member 0.012 0.1293 0.1293
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.0489 0.0665
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0001 0.0002
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0433 0.0433
Loa Loa (eye worm) mbt repeat family protein 0.0055 0.0447 0.0963
Loa Loa (eye worm) hypothetical protein 0.0051 0.0394 0.0848
Echinococcus granulosus polycomb protein SCMH1 0.0055 0.0447 0.0447
Loa Loa (eye worm) hypothetical protein 0.0055 0.0447 0.0963
Trypanosoma cruzi PAB1-binding protein , putative 0.0055 0.0447 0.0571
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0765 0.9669 1
Schistosoma mansoni hypothetical protein 0.0332 0.405 0.405
Toxoplasma gondii fructose-bisphospatase I 0.0141 0.1563 0.3078
Mycobacterium ulcerans lipase LipD 0.012 0.1293 1
Brugia malayi beta-lactamase family protein 0.012 0.1293 0.2598
Loa Loa (eye worm) MBCTL1 0.0062 0.0546 0.1175
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0024 0.0056 0.0056
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0158 0.1784 0.3841
Schistosoma mansoni zinc finger protein 0.0024 0.0051 0.0051
Brugia malayi mbt repeat family protein 0.0055 0.0447 0.0732
Loa Loa (eye worm) hypothetical protein 0.0144 0.1614 0.3475
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0095 0.0095
Brugia malayi hypothetical protein 0.0055 0.0447 0.0731
Loa Loa (eye worm) hypothetical protein 0.0055 0.0447 0.0961
Echinococcus granulosus cpg binding protein 0.0033 0.0166 0.0166
Echinococcus multilocularis inositol monophosphatase 1 0.0042 0.0287 0.0287
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0433 0.07
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0433 0.0433
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0433 0.0931
Trichomonas vaginalis esterase, putative 0.012 0.1293 1
Loa Loa (eye worm) hypothetical protein 0.012 0.1293 0.2782
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.012 0.1293 0.1293
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0378 0.4646 0.4646
Echinococcus granulosus neuropeptide receptor A26 0.0533 0.6657 0.6657
Echinococcus multilocularis muscleblind protein 0.0144 0.1614 0.1614
Schistosoma mansoni alpha-glucosidase 0.0136 0.1499 0.1499
Echinococcus multilocularis muscleblind protein 1 0.0144 0.1614 0.1614
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0378 0.4646 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0041 0.0272 0.0272
Toxoplasma gondii LsmAD domain-containing protein 0.0055 0.0447 0.0571
Onchocerca volvulus 0.0055 0.0447 0.282
Plasmodium vivax hypothetical protein, conserved 0.012 0.1293 1
Loa Loa (eye worm) hypothetical protein 0.012 0.1293 0.2782
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0447 0.0447
Mycobacterium tuberculosis Conserved protein 0.012 0.1293 0.1126
Loa Loa (eye worm) beta-lactamase 0.012 0.1293 0.2782
Trypanosoma brucei hypothetical protein, conserved 0.012 0.1293 0.2471
Echinococcus granulosus lysosomal alpha glucosidase 0.0158 0.1784 0.1784
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.0447 0.5
Leishmania major hypothetical protein, conserved 0.0055 0.0447 0.0571
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0055 0.0447 0.0447
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0287 0.0214
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0141 0.1563 0.3078
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0045 0.0097
Brugia malayi hypothetical protein 0.0035 0.0196 0.0176
Leishmania major 0.0378 0.4646 1
Echinococcus multilocularis zinc finger protein 0.0024 0.0051 0.0051
Schistosoma mansoni cpg binding protein 0.0033 0.0166 0.0166
Loa Loa (eye worm) hypothetical protein 0.0081 0.079 0.17
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0062 0.0546 0.0546
Mycobacterium ulcerans beta-lactamase 0.012 0.1293 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0042 0.0287 1
Trichomonas vaginalis D-aminoacylase, putative 0.012 0.1293 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0095 0.0095
Echinococcus multilocularis cpg binding protein 0.0033 0.0166 0.0166
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.012 0.1293 0.2782
Echinococcus granulosus neuropeptide s receptor 0.0533 0.6657 0.6657
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0433 0.0433
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0116 0.0249
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0287 0.0865
Echinococcus multilocularis geminin 0.0172 0.1966 0.1966
Echinococcus granulosus geminin 0.0172 0.1966 0.1966
Schistosoma mansoni myelin transcription factor 1 myt1 0.0062 0.0546 0.0546
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0041 0.0272 0.0272
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.012 0.1293 0.2598
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.1784 0.1784
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0378 0.4646 0.4646
Toxoplasma gondii fructose-bisphospatase II 0.0378 0.4646 1
Schistosoma mansoni inositol monophosphatase 0.0042 0.0287 0.0287
Mycobacterium tuberculosis Probable conserved lipoprotein 0.012 0.1293 0.1126
Trypanosoma cruzi hypothetical protein, conserved 0.012 0.1293 0.2471
Echinococcus multilocularis dnaJ subfamily B 0.0414 0.5115 0.5115
Loa Loa (eye worm) hypothetical protein 0.0047 0.0344 0.074
Mycobacterium tuberculosis Conserved protein 0.012 0.1293 0.1126
Onchocerca volvulus 0.012 0.1293 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.007 0.0647 0.0647
Onchocerca volvulus 0.0091 0.0922 0.6848
Echinococcus multilocularis polycomb protein SCMH1 0.0055 0.0447 0.0447
Schistosoma mansoni cpg binding protein 0.0033 0.0166 0.0166
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0042 0.0287 0.0214
Schistosoma mansoni alpha glucosidase 0.0035 0.0192 0.0192
Brugia malayi Muscleblind-like protein 0.0144 0.1614 0.3308
Trypanosoma cruzi PAB1-binding protein , putative 0.0055 0.0447 0.0571
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0095 0.0095
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0062 0.0546 0.0949
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0433 0.0433
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0287 0.0214
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.012 0.1293 0.1126
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0062 0.0546 0.0546
Brugia malayi Glycosyl hydrolases family 31 protein 0.0035 0.0192 0.0169
Trypanosoma brucei PAB1-binding protein , putative 0.0055 0.0447 0.0571
Loa Loa (eye worm) hypothetical protein 0.012 0.1293 0.2782
Brugia malayi beta-lactamase 0.012 0.1293 0.2598
Brugia malayi PHD-finger family protein 0.003 0.013 0.0032
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0141 0.1563 0.3078
Brugia malayi Bromodomain containing protein 0.0044 0.0308 0.0424
Echinococcus granulosus SAM and MBT domain containing protein 0.0055 0.0447 0.0447
Mycobacterium tuberculosis Conserved protein 0.012 0.1293 0.1126
Schistosoma mansoni bromodomain containing protein 0.0074 0.0701 0.0701
Loa Loa (eye worm) hypothetical protein 0.0144 0.1614 0.3475
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0287 0.0865
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0062 0.0539 0.0539
Mycobacterium tuberculosis Probable lipase LipE 0.012 0.1293 0.1126
Onchocerca volvulus 0.012 0.1293 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.012 0.1293 1
Schistosoma mansoni cpg binding protein 0.0029 0.0116 0.0116
Loa Loa (eye worm) hypothetical protein 0.0062 0.0546 0.1175
Mycobacterium leprae Probable lipase LipE 0.012 0.1293 1
Mycobacterium leprae conserved hypothetical protein 0.012 0.1293 1
Onchocerca volvulus 0.012 0.1293 1
Mycobacterium ulcerans hypothetical protein 0.012 0.1293 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.007 0.0647 0.0647
Schistosoma mansoni alpha-glucosidase 0.0136 0.1499 0.1499
Trichomonas vaginalis penicillin-binding protein, putative 0.012 0.1293 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0378 0.4646 1
Trichomonas vaginalis D-aminoacylase, putative 0.012 0.1293 1
Echinococcus multilocularis neuropeptide receptor A26 0.0533 0.6657 0.6657
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.012 0.1293 0.1126
Brugia malayi Bromodomain containing protein 0.0088 0.0875 0.1676
Schistosoma mansoni hypothetical protein 0.0414 0.5115 0.5115
Trichomonas vaginalis inositol monophosphatase, putative 0.0042 0.0287 0.0865
Schistosoma mansoni inositol monophosphatase 0.0042 0.0287 0.0287
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0055 0.0447 0.282
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.1784 0.1784
Mycobacterium tuberculosis Probable hydrolase 0.012 0.1293 0.1126
Echinococcus granulosus zinc finger protein 0.0024 0.0051 0.0051
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0287 0.0214
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0035 0.0192 0.0414
Brugia malayi Glycosyl hydrolases family 31 protein 0.0158 0.1784 0.3683
Schistosoma mansoni hypothetical protein 0.0172 0.1966 0.1966
Loa Loa (eye worm) inositol-1 0.0042 0.0287 0.0619
Mycobacterium tuberculosis Probable esterase LipL 0.012 0.1293 0.1126
Brugia malayi mbt repeat family protein 0.0055 0.0447 0.0732
Echinococcus multilocularis beta LACTamase domain containing family member 0.012 0.1293 0.1293
Schistosoma mansoni hypothetical protein 0.0172 0.1966 0.1966
Leishmania major hypothetical protein, conserved 0.012 0.1293 0.2471
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0447 0.0447
Echinococcus multilocularis histone acetyltransferase MYST2 0.0062 0.0546 0.0546
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0378 0.4646 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0433 0.0433
Brugia malayi Inositol-1 0.0042 0.0287 0.0379
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0141 0.1563 0.3078
Loa Loa (eye worm) hypothetical protein 0.012 0.1293 0.2782
Mycobacterium ulcerans esterase/lipase LipP 0.012 0.1293 1
Schistosoma mansoni hypothetical protein 0.0024 0.0056 0.0056
Trypanosoma cruzi hypothetical protein, conserved 0.012 0.1293 0.2471
Brugia malayi fructose-1,6-bisphosphatase 0.0378 0.4646 1
Loa Loa (eye worm) hypothetical protein 0.012 0.1293 0.2782
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0215 0.2533 0.2533
Echinococcus granulosus dnaJ subfamily B 0.0414 0.5115 0.5115
Loa Loa (eye worm) hypothetical protein 0.012 0.1293 0.2782
Echinococcus multilocularis neuropeptide s receptor 0.0533 0.6657 0.6657
Mycobacterium tuberculosis Probable lipase LipD 0.012 0.1293 0.1126
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.012 0.1293 0.1293
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0042 0.0287 0.5
Echinococcus granulosus neutral alpha glucosidase AB 0.0035 0.0192 0.0192
Trichomonas vaginalis penicillin-binding protein, putative 0.012 0.1293 1
Trichomonas vaginalis D-aminoacylase, putative 0.012 0.1293 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0287 0.0214
Loa Loa (eye worm) hypothetical protein 0.0044 0.0309 0.0665
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0024 0.0056 0.0056
Echinococcus granulosus histone acetyltransferase MYST2 0.0062 0.0546 0.0546
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0378 0.4646 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0433 0.0433
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0378 0.4646 0.4646
Echinococcus multilocularis neutral alpha glucosidase AB 0.0035 0.0192 0.0192
Brugia malayi beta-lactamase family protein 0.012 0.1293 0.2598
Toxoplasma gondii ABC1 family protein 0.012 0.1293 0.2471

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.055 uM Inhibition of human liver FBPase 1 ChEMBL. 20055427
IC50 (binding) = 0.4 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.

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