Detailed information for compound 67187

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.415 | Formula: C23H22O9
  • H donors: 2 H acceptors: 4 LogP: 2.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OCC2[C@@H](c2c1cc1OCOc1c2)CC(=O)O
  • InChi: 1S/C23H22O9/c1-28-17-3-10(4-18(29-2)22(17)26)20-13-6-16-15(31-9-32-16)5-11(13)12(7-19(24)25)14-8-30-23(27)21(14)20/h3-6,12,14,20-21,26H,7-9H2,1-2H3,(H,24,25)/t12-,14?,20-,21+/m1/s1
  • InChiKey: IYVVNZIKCQPEJG-SJYJBBJHSA-N  

Network

Hover on a compound node to display the structore

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
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0116 0.2329 0.5
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0116 0.2329 0.3053
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Echinococcus multilocularis metabotropic glutamate receptor 2 0.02 0.5964 0.4739
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Loa Loa (eye worm) hypothetical protein 0.0124 0.2692 0.2692
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0116 0.2329 0.5
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0116 0.2329 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Loa Loa (eye worm) voltage-gated potassium channel 0.0116 0.2329 0.2329
Schistosoma mansoni metabotropic glutamate receptor 0.0116 0.2371 0.0062
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0116 0.2329 0.2329
Toxoplasma gondii hypothetical protein 0.0116 0.2329 0.5
Onchocerca volvulus 0.0116 0.2329 0.5
Brugia malayi hypothetical protein 0.0116 0.2329 0.3053
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit 0.0116 0.2329 0.3053
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0116 0.2329 0.3053
Loa Loa (eye worm) voltage-gated calcium channel 0.0116 0.2329 0.2329
Schistosoma mansoni transient receptor potential channel 0.0116 0.2329 0.00000012481
Brugia malayi olfactory channel protein osm-9 0.0124 0.2692 0.3528
Loa Loa (eye worm) voltage-gated potassium channel 0.0116 0.2329 0.2329
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit 0.0116 0.2329 0.3053
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0116 0.2329 0.5
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0116 0.2329 0.3053
Brugia malayi Metabotropic glutamate receptor precursor. 0.0239 0.7629 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0116 0.2329 0.2329
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Brugia malayi Cyclic-nucleotide gated cation channel 0.0116 0.2329 0.3053
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0272 0.9035 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0116 0.2329 0.3053
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Toxoplasma gondii transporter, cation channel family protein 0.0116 0.2329 0.5
Brugia malayi Voltage-gated calcium channel, alpha subunit 0.0116 0.2329 0.3053
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0116 0.2329 0.5
Brugia malayi ion channel NompC 0.0116 0.2329 0.3053
Brugia malayi Transient-receptor-potential like protein 0.0116 0.2329 0.3053
Loa Loa (eye worm) glutamate receptor 0.0239 0.7629 0.7629
Brugia malayi Large-conductance calcium-activated potassium channel Slo-1 (KCNMA) alpha subunit. C. elegans slo-1 ortholog 0.0116 0.2329 0.3053
Schistosoma mansoni metabotropic glutamate receptor 0.02 0.5964 0.542
Loa Loa (eye worm) hypothetical protein 0.0294 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Echinococcus multilocularis transient receptor potential cation channel 0.0124 0.2692 0.0472
Loa Loa (eye worm) ryanodine receptor 0.0116 0.2329 0.2329
Echinococcus granulosus metabotropic glutamate receptor 2 0.02 0.5964 0.4739
Echinococcus multilocularis short transient receptor potential channel 6 0.0124 0.2691 0.0472
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0116 0.2329 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0124 0.2692 0.0472
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Toxoplasma gondii transporter, cation channel family protein 0.0116 0.2329 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0116 0.2329 0.5
Brugia malayi Voltage-gated calcium channel, P/Q-type, alpha subunit. C. elegans unc-2 ortholog 0.0116 0.2329 0.3053
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit 0.0116 0.2329 0.3053
Echinococcus granulosus short transient receptor potential channel 6 0.0124 0.2691 0.0472
Brugia malayi cation channel family protein 0.0116 0.2329 0.3053
Schistosoma mansoni transient receptor potential channel 0.0116 0.2329 0.00000012481
Toxoplasma gondii transporter, cation channel family protein 0.0116 0.2329 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0116 0.2329 0.5
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog 0.0116 0.2329 0.3053
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit. C. elegans egl-36 ortholog 0.0116 0.2329 0.3053
Loa Loa (eye worm) glutamate receptor 0.0094 0.1406 0.1406
Brugia malayi metabotropic glutamate receptor type 2 0.0116 0.2371 0.3107
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Loa Loa (eye worm) voltage-dependent calcium channel 0.0116 0.2329 0.2329
Schistosoma mansoni transient receptor potential channel 0.0124 0.2691 0.054
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Leishmania major hypothetical protein, conserved 0.0116 0.2329 0.5
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.0116 0.2329 0.3053
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0116 0.2329 0.2329
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Toxoplasma gondii hypothetical protein 0.0116 0.2329 0.5
Loa Loa (eye worm) calcium channel 0.0116 0.2329 0.2329
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Echinococcus multilocularis transient receptor potential cation channel 0.0116 0.2329 0.00000010912
Echinococcus granulosus transient receptor potential cation channel 0.0116 0.2329 0.00000010912
Leishmania major hypothetical protein, unknown function 0.0116 0.2329 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0116 0.2329 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0294 1 1
Loa Loa (eye worm) ion channel NompC 0.0116 0.2329 0.2329
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0116 0.2329 0.3053
Echinococcus granulosus transient receptor potential cation channel 0.0116 0.2329 0.00000010912
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0216 0.6665 0.8736
Brugia malayi voltage-dependent calcium channel 0.0116 0.2329 0.3053
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0116 0.2329 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.2329 0.2329
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0116 0.2329 0.3053
Brugia malayi cation channel family protein 0.0116 0.2329 0.3053
Echinococcus granulosus transient receptor potential cation channel 0.0124 0.2692 0.0472
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0116 0.2329 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.000015 M Cytotoxicity against P388 leukemia ChEMBL. 8389875
IC50 (functional) = 0.000015 M Cytotoxicity against P388 leukemia ChEMBL. 8389875
IC50 (binding) 0 uM Drug concentration needed to produce a 50% reduction of bovine brain tubulin polymerization relative to the control; Not tested ChEMBL. 8389875
IC50 (binding) 0 uM Inhibition of DNA topoisomerase II from Rat Liver measured as 50% reduction in the amount of minicircle DNA relative to the control; Not tested ChEMBL. 8389875

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 8389875

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.