Detailed information for compound 1096223

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.378 | Formula: C21H20O10
  • H donors: 6 H acceptors: 7 LogP: 0.6 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)O/C/3=C\c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C21H20O10/c22-8-15-17(25)18(26)19(27)21(31-15)30-13-3-1-2-10-14(29-20(28)16(10)13)7-9-4-5-11(23)12(24)6-9/h1-7,15,17-19,21-27H,8H2/b14-7-/t15-,17-,18+,19-,21-/m1/s1
  • InChiKey: QJVBIFNWYBLVDD-APMKNHDFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2175 0.2619
Echinococcus multilocularis transient receptor potential cation channel 0.0002 0.0006 0.0007
Loa Loa (eye worm) ion channel NompC 0.0013 0.0532 0.0532
Trichomonas vaginalis GTP-binding protein (O) alpha subunit, gnao, putative 0.0002 0 0.5
Onchocerca volvulus 0.0011 0.0436 1
Schistosoma mansoni hypothetical protein 0.0016 0.0686 0.0857
Loa Loa (eye worm) mucolipin 1 0.0067 0.3143 0.3143
Loa Loa (eye worm) hypothetical protein 0.0002 0.0006 0.0006
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2175 0.2718
Loa Loa (eye worm) hypothetical protein 0.0011 0.0436 0.0436
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.2175 0.2175
Schistosoma mansoni hypothetical protein 0.0167 0.8004 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1596 0.1596
Onchocerca volvulus 0.0011 0.0436 1
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0002 0 0.5
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0686 0.0686
Loa Loa (eye worm) hypothetical protein 0.0011 0.0436 0.0436
Echinococcus multilocularis transient receptor potential cation channel 0.0002 0.0006 0.0007
Giardia lamblia Protein 21.1 0.0011 0.0436 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0174 0.8307 1
Wolbachia endosymbiont of Brugia malayi ankyrin repeat-containing protein 0.0011 0.0436 0.5
Brugia malayi Coelomocyte uptake defective protein 5 0.0067 0.3143 0.3143
Echinococcus multilocularis geminin 0.0167 0.8004 0.9636
Echinococcus granulosus Polycystic kidney disease protein 0.0006 0.0173 0.0209
Brugia malayi olfactory channel protein osm-9 0.0002 0.0006 0.0006
Schistosoma mansoni mucolipin 0.0067 0.3143 0.3927
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.238 0.238
Onchocerca volvulus 0.0011 0.0436 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2175 0.2718
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0686 0.0686
Echinococcus granulosus geminin 0.0167 0.8004 0.9636
Schistosoma mansoni hypothetical protein 0.0016 0.0686 0.0857
Loa Loa (eye worm) hypothetical protein 0.0011 0.0436 0.0436
Echinococcus multilocularis short transient receptor potential channel 6 0.0002 0.0006 0.0007
Leishmania major hypothetical protein, conserved 0.0006 0.0173 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0686 0.0857
Trypanosoma brucei Polycystin cation channel, putative 0.0006 0.0173 0.5
Schistosoma mansoni hypothetical protein 0.0006 0.0173 0.0217
Schistosoma mansoni transient receptor potential channel 0.0002 0.0007 0.0009
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0686 0.0826
Schistosoma mansoni hypothetical protein 0.0016 0.0686 0.0857
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2175 0.2619
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0174 0.8307 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0436 0.0436
Trichomonas vaginalis G protein (olf) alpha subunit, gnal, putative 0.0002 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0016 0.0686 0.0826
Entamoeba histolytica G protein alpha subunit, putative 0.0002 0 0.5
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0436 0.0436
Toxoplasma gondii hypothetical protein 0.0008 0.027 1
Trichomonas vaginalis GTP-binding protein (z) alpha subunit, gnaz, putative 0.0002 0 0.5
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0686 0.0686
Trypanosoma cruzi Polycystin cation channel, putative 0.0006 0.0173 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.1596 0.1994
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.238 0.238
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0002 0 0.5
Echinococcus granulosus mucolipin 3 0.0067 0.3143 0.3784
Schistosoma mansoni polycystin 1-related 0.0006 0.0173 0.0217
Echinococcus granulosus GPCR family 2 0.0016 0.0686 0.0826
Echinococcus granulosus transient receptor potential cation channel 0.0002 0.0006 0.0007
Schistosoma mansoni hypothetical protein 0.0167 0.8004 1
Trypanosoma cruzi Polycystin cation channel, putative 0.0006 0.0173 0.5
Schistosoma mansoni mucolipin 0.0061 0.2872 0.3588
Echinococcus multilocularis polycystic kidney disease protein 2 0.0006 0.0173 0.0209
Echinococcus granulosus polycystic kidney disease protein 2 0.0006 0.0173 0.0209
Brugia malayi ion channel NompC 0.0013 0.0532 0.0532
Trypanosoma cruzi hypothetical protein, conserved 0.0006 0.0173 0.5
Echinococcus granulosus polycystin 2 0.0006 0.0173 0.0209
Echinococcus multilocularis mucolipin 3 0.0067 0.3143 0.3784
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.2175 0.2175
Trypanosoma cruzi hypothetical protein, conserved 0.0006 0.0173 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0436 0.0436
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2175 0.2619
Loa Loa (eye worm) hypothetical protein 0.0011 0.0436 0.0436
Schistosoma mansoni hypothetical protein 0.0006 0.0173 0.0217
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0686 0.0686
Loa Loa (eye worm) hypothetical protein 0.0208 1 1
Brugia malayi ion channel NompC 0.0011 0.0444 0.0444
Echinococcus multilocularis Polycystic kidney disease protein 0.0006 0.0173 0.0209
Echinococcus granulosus short transient receptor potential channel 6 0.0002 0.0006 0.0007
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0686 0.0826
Trichomonas vaginalis GTP-binding protein (q) alpha-11 subunit, gna11, putative 0.0002 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1596 0.1596
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2175 0.2619
Loa Loa (eye worm) hypothetical protein 0.0011 0.0436 0.0436
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2175 0.2718

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 100 uM Cytotoxicity against human HeLa cells by MTT assay ChEMBL. 21650157
IC50 (functional) = 100 uM Cytotoxicity against human Jurkat cells by MTT assay ChEMBL. 21650157
IC50 (functional) = 100 uM Cytotoxicity against human MCF7 cells by MTT assay ChEMBL. 21650157

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

No literature references available for this target.

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