Detailed information for compound 1087238

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.578 | Formula: C14H19N3O4S4
  • H donors: 3 H acceptors: 5 LogP: 3.64 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCc1sc(cc1C)S(=O)(=O)NC(=O)Nc1nc(c(s1)SC)CC
  • InChi: 1S/C14H19N3O4S4/c1-4-9-12(22-3)24-14(15-9)16-13(19)17-25(20,21)11-7-8(2)10(23-11)5-6-18/h7,18H,4-6H2,1-3H3,(H2,15,16,17,19)
  • InChiKey: GOMWXNSWFQGART-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus fructose bisphosphatase 1 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
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
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
Schistosoma japonicum ko:K03841 fructose-1,6-bisphosphatase I, 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
Leishmania braziliensis 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
Candida albicans similar to S. cerevisiae FBP1 (YLR377C) 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
Toxoplasma gondii fructose-bisphospatase II 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
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
Brugia malayi 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
Leishmania mexicana fructose-1,6-bisphosphatase, cytosolic, 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
Toxoplasma gondii fructose-bisphospatase I fructose bisphosphatase 1 338 aa 326 aa 29.4 %
Toxoplasma gondii fructose-bisphospatase I fructose-1,6-bisphosphatase 1 338 aa 326 aa 31.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus histone acetyltransferase KAT2B 0.0045 0.0354 0.0338
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0045 0.0354 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0141 0.1797 0.3329
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.005 0.1001
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0135 0.0223
Schistosoma mansoni hypothetical protein 0.0676 0.984 1
Echinococcus granulosus zinc finger protein 0.0023 0.0028 0.0012
Brugia malayi fructose-1,6-bisphosphatase 0.0378 0.5367 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0045 0.0354 0.0631
Plasmodium vivax importin-beta 2, putative 0.003 0.0135 0.3529
Loa Loa (eye worm) hypothetical protein 0.0044 0.0343 0.064
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0219 0.0203
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.1018 0.102
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0045 0.0354 0.0631
Echinococcus granulosus snurportin 1 0.032 0.45 0.4491
Echinococcus granulosus geminin 0.0676 0.984 0.9839
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.005 0.1001
Trichomonas vaginalis bromodomain-containing protein, putative 0.0045 0.0354 1
Echinococcus multilocularis tumor protein p63 0.0686 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0135 0.0252
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0219 0.0203
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0135 0.0223
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.0625 0.061
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.1018 0.1004
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0378 0.5367 1
Brugia malayi Bromodomain containing protein 0.0078 0.0853 0.1564
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0146 0.1876 0.1893
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0141 0.1797 0.3329
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0089 0.1018 0.1897
Brugia malayi Importin beta-1 subunit 0.003 0.0135 0.0223
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.0266 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.002 0.0003
Echinococcus multilocularis zinc finger protein 0.0023 0.0028 0.0012
Schistosoma mansoni bromodomain containing protein 0.0066 0.0679 0.0674
Onchocerca volvulus 0.01 0.1194 0.5
Brugia malayi RNA, U transporter 1 0.0085 0.0967 0.1777
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0016 0.003
Leishmania major 0.0378 0.5367 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.178 0.1767
Entamoeba histolytica hypothetical protein 0.0024 0.005 0.1355
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.002 0.0004
Brugia malayi acetyltransferase, GNAT family protein 0.0146 0.1876 0.3476
Schistosoma mansoni zinc finger protein 0.0023 0.0028 0.0012
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.032 0.45 0.8385
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0266 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.002 0.0003
Loa Loa (eye worm) hypothetical protein 0.007 0.0737 0.1372
Loa Loa (eye worm) acetyltransferase 0.0146 0.1876 0.3496
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.1018 0.1004
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.1018 0.1004
Trichomonas vaginalis importin beta-1, putative 0.0024 0.005 0.1001
Toxoplasma gondii fructose-bisphospatase I 0.0141 0.1797 0.3329
Brugia malayi PHD-finger family protein 0.0028 0.0108 0.0171
Echinococcus multilocularis geminin 0.0676 0.984 0.9839
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.1018 0.102
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0141 0.1797 0.3329
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0146 0.1876 0.1863
Loa Loa (eye worm) hypothetical protein 0.0046 0.0372 0.0693
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0378 0.5367 1
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0378 0.5367 1
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.0266 1
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0378 0.5367 0.5359
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0378 0.5367 0.5359
Echinococcus granulosus importin subunit beta 1 0.003 0.0135 0.0119
Schistosoma mansoni importin beta-1 0.003 0.0135 0.0121
Echinococcus multilocularis snurportin 1 0.032 0.45 0.4491
Schistosoma mansoni hypothetical protein 0.0676 0.984 1
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0135 0.0223
Schistosoma mansoni hypothetical protein 0.032 0.45 0.4564
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0378 0.5367 0.5446
Brugia malayi Bromodomain containing protein 0.0041 0.0307 0.0543
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.005 0.0063
Leishmania major importin beta-1 subunit, putative 0.0024 0.005 0.0063
Toxoplasma gondii fructose-bisphospatase II 0.0378 0.5367 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.1018 0.1004
Plasmodium falciparum importin beta, putative 0.003 0.0135 0.4776
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0045 0.0354 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0141 0.1797 0.3329
Loa Loa (eye worm) hypothetical protein 0.0038 0.0255 0.0476
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0378 0.5367 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.0625 0.061
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.1018 0.102
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0089 0.1018 0.1873
Schistosoma mansoni cellular tumor antigen P53 0.01 0.1194 0.1199
Echinococcus multilocularis importin subunit beta 1 0.003 0.0135 0.0119
Loa Loa (eye worm) hypothetical protein 0.01 0.1194 0.2225

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 5.3 uM Inhibition of FBPase in mouse liver ChEMBL. 19969452
IC50 (binding) = 0.08 uM Inhibition of FBPase in human liver ChEMBL. 19969452

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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