Detailed information for compound 1053662

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 248.188 | Formula: C12H8O6
  • H donors: 4 H acceptors: 6 LogP: 1.66 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1cc2ccc(c(c2c(=O)c(c1)O)O)O
  • InChi: 1S/C12H8O6/c13-7-2-1-5-3-6(12(17)18)4-8(14)11(16)9(5)10(7)15/h1-4,13,15H,(H,14,16)(H,17,18)
  • InChiKey: XCSLJQFPTAZKDV-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
Homo sapiens autophagy related 4B, cysteine peptidase References
Mus musculus toll-like receptor 2 No references
Homo sapiens G protein-coupled receptor 35 Starlite/ChEMBL References
Mus musculus toll-like receptor 1 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni autophagin-1 (C54 family) Get druggable targets OG5_127111 All targets in OG5_127111
Trypanosoma brucei AUT2/APG4/ATG4 cysteine peptidase, putative Get druggable targets OG5_127111 All targets in OG5_127111
Schistosoma japonicum ko:K08342 autophagy-related protein 4, putative Get druggable targets OG5_127111 All targets in OG5_127111
Echinococcus multilocularis Peptidase C54 Get druggable targets OG5_127111 All targets in OG5_127111
Trypanosoma brucei gambiense peptidase, putative Get druggable targets OG5_127111 All targets in OG5_127111
Schistosoma mansoni family C54 unassigned peptidase (C54 family) Get druggable targets OG5_127111 All targets in OG5_127111
Leishmania infantum AUT2/APG4/ATG4 cysteine peptidase, putative Get druggable targets OG5_127111 All targets in OG5_127111
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase Get druggable targets OG5_127111 All targets in OG5_127111
Leishmania major AUT2/APG4/ATG4 cysteine peptidase, putative Get druggable targets OG5_127111 All targets in OG5_127111
Brugia malayi Peptidase family C54 containing protein Get druggable targets OG5_127111 All targets in OG5_127111
Candida albicans potential protease similar to S. cerevisiae ATG4 (YNL223W) microtubule-binding anchor protein involved in attachment of autophag Get druggable targets OG5_127111 All targets in OG5_127111
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase Get druggable targets OG5_127111 All targets in OG5_127111
Leishmania mexicana AUT2/APG4/ATG4 cysteine peptidase, putative,cysteine peptidase, Clan CA, family C54, putative Get druggable targets OG5_127111 All targets in OG5_127111
Candida albicans potential protease similar to S. cerevisiae ATG4 (YNL223W) microtubule-binding anchor protein involved in attachment of autophag Get druggable targets OG5_127111 All targets in OG5_127111
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase Get druggable targets OG5_127111 All targets in OG5_127111
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase Get druggable targets OG5_127111 All targets in OG5_127111
Echinococcus granulosus cysteine protease atg4b Get druggable targets OG5_127111 All targets in OG5_127111
Trypanosoma congolense AUT2/APG4/ATG4 cysteine peptidase, putative Get druggable targets OG5_127111 All targets in OG5_127111
Entamoeba histolytica peptidase, C54 family Get druggable targets OG5_127111 All targets in OG5_127111
Leishmania donovani AUT2/APG4/ATG4 cysteine peptidase, putative Get druggable targets OG5_127111 All targets in OG5_127111
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase Get druggable targets OG5_127111 All targets in OG5_127111
Schistosoma mansoni family C54 unassigned peptidase (C54 family) Get druggable targets OG5_127111 All targets in OG5_127111
Schistosoma japonicum ko:K08342 autophagy-related protein 4, putative Get druggable targets OG5_127111 All targets in OG5_127111
Echinococcus granulosus Peptidase C54 Get druggable targets OG5_127111 All targets in OG5_127111
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127111 All targets in OG5_127111
Leishmania braziliensis AUT2/APG4/ATG4 cysteine peptidase, putative Get druggable targets OG5_127111 All targets in OG5_127111
Trypanosoma cruzi AUT2/APG4/ATG4 cysteine peptidase, putative Get druggable targets OG5_127111 All targets in OG5_127111
Echinococcus multilocularis cysteine protease atg4b Get druggable targets OG5_127111 All targets in OG5_127111

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum cysteine protease ATG4, putative 0.0028 0.3782 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0003 0.0217 0.0217
Echinococcus multilocularis neuropeptide Y receptor 0.0003 0.0217 0.0217
Echinococcus multilocularis serotonin receptor 0.0003 0.0217 0.0217
Echinococcus multilocularis neuropeptide s receptor 0.0003 0.0217 0.0217
Echinococcus multilocularis cysteine protease atg4b 0.0071 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0003 0.0217 0.0217
Echinococcus multilocularis rhodopsin orphan GPCR 0.0003 0.0217 0.0217
Leishmania major AUT2/APG4/ATG4 cysteine peptidase, putative 0.0071 1 1
Echinococcus multilocularis allatostatin A receptor 0.0003 0.0217 0.0217
Echinococcus granulosus cysteine protease atg4b 0.0071 1 1
Echinococcus multilocularis G-protein coupled receptor, putative 0.0003 0.0217 0.0217
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0003 0.0217 0.0217
Echinococcus multilocularis neuropeptides capa receptor 0.0003 0.0217 0.0217
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0003 0.0217 0.0217
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0003 0.0217 0.0217
Schistosoma mansoni autophagin-1 (C54 family) 0.0071 1 1
Echinococcus multilocularis sex peptide receptor 0.0003 0.0217 0.0217
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0071 1 1
Echinococcus multilocularis fmrfamide receptor 0.0003 0.0217 0.0217
Echinococcus multilocularis neuropeptide receptor 0.0003 0.0217 0.0217
Trypanosoma cruzi AUT2/APG4/ATG4 cysteine peptidase, putative 0.0071 1 1
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0003 0.0217 0.0217
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0003 0.0217 0.0217
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0071 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.0003 0.0217 0.0217
Trypanosoma cruzi cysteine peptidase, Clan CA, family C54, putative 0.0028 0.3782 0.3782
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0003 0.0217 0.0217
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0003 0.0217 0.0217
Echinococcus multilocularis rhodopsin orphan GPCR 0.0003 0.0217 0.0217
Echinococcus multilocularis rhodopsin orphan GPCR 0.0003 0.0217 0.0217
Loa Loa (eye worm) hypothetical protein 0.0071 1 1
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0071 1 1
Echinococcus multilocularis g protein coupled receptor 0.0003 0.0217 0.0217
Echinococcus multilocularis rhodopsin orphan GPCR 0.0003 0.0217 0.0217
Entamoeba histolytica peptidase, C54 family 0.0071 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0003 0.0217 0.0217
Echinococcus multilocularis rhodopsin orphan GPCR 0.0003 0.0217 0.0217
Echinococcus multilocularis dro:myosuppressin receptor 0.0003 0.0217 0.0217
Schistosoma mansoni family C54 unassigned peptidase (C54 family) 0.0071 1 1
Echinococcus multilocularis g protein coupled receptor 0.0003 0.0217 0.0217
Echinococcus multilocularis G protein coupled receptor 139 0.0003 0.0217 0.0217
Echinococcus multilocularis rhodopsin orphan GPCR 0.0003 0.0217 0.0217
Trypanosoma cruzi AUT2/APG4/ATG4 cysteine peptidase, putative 0.0028 0.3782 0.3782
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0003 0.0217 0.0217
Plasmodium vivax protein phosphatases PP1 regulatory subunit sds22, putative 0.0001 0 0.5
Echinococcus granulosus Peptidase C54 0.0071 1 1
Echinococcus multilocularis neuropeptide receptor 0.0003 0.0217 0.0217
Echinococcus multilocularis somatostatin receptor 0.0003 0.0217 0.0217
Echinococcus multilocularis neuropeptide Y receptor 0.0003 0.0217 0.0217
Echinococcus multilocularis g protein coupled receptor 0.0003 0.0217 0.0217
Echinococcus multilocularis rhodopsin orphan GPCR 0.0003 0.0217 0.0217
Echinococcus multilocularis Peptidase C54 0.0071 1 1
Onchocerca volvulus 0.0026 0.3467 1
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0003 0.0217 0.0217
Schistosoma mansoni family C54 unassigned peptidase (C54 family) 0.0071 1 1
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0003 0.0217 0.0217
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0071 1 1
Echinococcus multilocularis fmrfamide receptor 0.0003 0.0217 0.0217
Trypanosoma brucei AUT2/APG4/ATG4 cysteine peptidase, putative 0.0071 1 1
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0071 1 1
Echinococcus multilocularis g-protein coupled receptor 0.0003 0.0217 0.0217
Echinococcus multilocularis serotonin receptor 0.0003 0.0217 0.0217
Echinococcus multilocularis orexin receptor type 2 0.0003 0.0217 0.0217
Echinococcus multilocularis neuropeptide FF receptor 2 0.0003 0.0217 0.0217
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0003 0.0217 0.0217
Toxoplasma gondii autophagy-related cysteine peptidase atg4, putative 0.0028 0.3782 0.5
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0003 0.0217 0.0217
Echinococcus multilocularis neuropeptides capa receptor 0.0003 0.0217 0.0217

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.054 uM Agonist activity at GPR35 receptor in human HT-29 cells after 10 mins by dynamic mass redistribution assay ChEMBL. 24900447
EC50 (functional) = 12.4 uM Agonist activity at GPR35 receptor in human U2OS cells coexpressing Gal4-VP16-TEV assessed as beta arrestin translocation after 5 hrs by beta lactamase reporter gene assay ChEMBL. 24900447
Efficacy (functional) = 233 picometer Agonist activity at GPR35 receptor in human HT-29 cells assessed as shift in resonant wavelength of biosensor stimulation after 10 mins by dynamic mass redistribution assay relative to control ChEMBL. 24900447
IC50 (binding) = 0.11 uM Desensitization of GPR35 receptor in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution after 10 mins ChEMBL. 24900447
IC50 (binding) = 2.3 uM Inhibition of wild type recombinant Atg4B (unknown origin) expressed in Escherichia coli BL21 DE3 using N-terminal His6-tagged LC3B-PLA2 as substrate after 60 mins by NBD-C6-HPC dye-based fluorescence assay LITERATURE. 27517808
IC50 (binding) = 16.49 uM Antagonist activity at TLR1/2 in mouse RAW264 PATENT. No reference
IC50 (binding) = 22.4 uM Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay ChEMBL. 19791799
Inhibition (binding) Reversible inhibition of human recombinant GST-tagged Atg4B expressed in Escherichia coli using LC3B-GST as substrate after 6 mins by SDS-PAGE assay LITERATURE. 27517808
Inhibition (binding) = 52.3 % Inhibition of human recombinant GST-tagged Atg4B expressed in Escherichia coli at 500 uM using LC3B-GST as substrate after 6 mins by SDS-PAGE assay LITERATURE. 27517808
Inhibition (ADMET) = 69.88540072 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (ADMET) = 100.1634928 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415

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

4 literature references were collected for this gene.

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