Detailed information for compound 1084290

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 506.395 | Formula: C16H20BrN5O5S2
  • H donors: 4 H acceptors: 5 LogP: 2.43 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCc1sc(cc1C)S(=O)(=O)NC(=O)Nc1cc(Br)cc(n1)NC(=O)NC
  • InChi: 1S/C16H20BrN5O5S2/c1-9-6-14(28-11(9)4-5-27-3)29(25,26)22-16(24)21-13-8-10(17)7-12(19-13)20-15(23)18-2/h6-8H,4-5H2,1-3H3,(H4,18,19,20,21,22,23,24)
  • InChiKey: OKYOPMCSUZGIPB-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
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
Leishmania major 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
Schistosoma mansoni fructose-16-bisphosphatase-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
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
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
Loa Loa (eye worm) 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
Schistosoma japonicum ko:K03841 fructose-1,6-bisphosphatase I, 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 donovani 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
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 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
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 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
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0378 1 1
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0378 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0659 0.0659
Chlamydia trachomatis protoporphyrinogen oxidase 0.0021 0 0.5
Toxoplasma gondii fructose-bisphospatase II 0.0378 1 1
Brugia malayi Importin beta-1 subunit 0.0028 0.0198 0.0198
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0378 1 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0276 0.7155 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0659 0.0659
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0378 1 1
Onchocerca volvulus 0.0021 0 0.5
Schistosoma mansoni hypothetical protein 0.0299 0.7793 0.7793
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0299 0.7793 0.7793
Schistosoma mansoni importin beta-1 0.0028 0.0198 0.0198
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0297 0.7742 1
Echinococcus granulosus snurportin 1 0.0299 0.7793 0.7793
Plasmodium falciparum importin beta, putative 0.0028 0.0198 1
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0378 1 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0141 0.335 0.335
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0659 0.0659
Leishmania major importin beta-1 subunit, putative 0.0023 0.005 0.005
Echinococcus granulosus importin subunit beta 1 0.0028 0.0198 0.0198
Loa Loa (eye worm) hypothetical protein 0.0028 0.0198 0.0198
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0659 0.0659
Leishmania major 0.0378 1 1
Entamoeba histolytica hypothetical protein 0.0023 0.005 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0659 0.0659
Brugia malayi RNA, U transporter 1 0.008 0.1646 0.1646
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.005 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0021 0 0.5
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0198 0.0198
Echinococcus multilocularis snurportin 1 0.0299 0.7793 0.7793
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0659 0.0659
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0297 0.7742 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0659 0.0659
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.005 0.5
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0378 1 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0141 0.335 0.335
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0141 0.335 0.3216
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0141 0.335 0.335
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0659 0.0659
Plasmodium vivax importin-beta 2, putative 0.0028 0.0198 1
Toxoplasma gondii fructose-bisphospatase I 0.0141 0.335 0.335
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0198 0.0198
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0659 0.0659
Trichomonas vaginalis importin beta-1, putative 0.0023 0.005 0.5
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0378 1 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.005 0.005

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5 uM Reduction of glucose production in mouse hepatocytes after 6 hrs by glucose oxidase assay ChEMBL. 21550236
IC50 (binding) = 0.08 uM Inhibition of human liver fructose-1,6-bisphosphatase ChEMBL. 21550236
IC50 (binding) = 1 uM Inhibition of mouse liver fructose-1,6-bisphosphatase ChEMBL. 21550236

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 21550236

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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