Detailed information for compound 1863033

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 706.645 | Formula: C33H38O17
  • H donors: 4 H acceptors: 6 LogP: 0.29 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC(COC(=O)Oc1c(OC)cc(cc1OC)[C@H]1[C@H]2C(=O)OCC2C(c2c1cc1OCOc1c2)O[C@@H]1O[C@H]2CO[C@H](O[C@H]2[C@@H]([C@@H]1O)O)C)O
  • InChi: 1S/C33H38O17/c1-13-42-11-23-30(47-13)26(36)27(37)32(48-23)49-28-17-7-20-19(45-12-46-20)6-16(17)24(25-18(28)10-43-31(25)38)14-4-21(40-2)29(22(5-14)41-3)50-33(39)44-9-15(35)8-34/h4-7,13,15,18,23-28,30,32,34-37H,8-12H2,1-3H3/t13-,15?,18?,23+,24-,25+,26-,27+,28?,30-,32+/m1/s1
  • InChiKey: GHQJNPRHBRYMRG-GWNBAFCESA-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
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.2324 1 0.5
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.2324 1 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.2324 1 0.5
Loa Loa (eye worm) hypothetical protein 0.2324 1 0.5
Trypanosoma brucei developmentally regulated phosphoprotein 0.2324 1 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.2324 1 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.2324 1 1
Leishmania major developmentally regulated phosphoprotein-like protein 0.2324 1 0.5
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0942 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.0057 uM Tested for cytotoxicity against Colon carcinoma type HT-29 cell line expressing MDR-1 (-) gene ChEMBL. 11844671
IC50 (functional) = 0.035 uM Tested for cytotoxicity against parental T-cell leukemia type Molt 3 cell line expressing MDR-1 (-) gene ChEMBL. 11844671
IC50 (functional) = 0.05 uM Tested for cytotoxicity against VP 16 resistant Molt3 type MOVP-3 cell line expressing MDR-1 (++) gene ChEMBL. 11844671
IC50 (functional) = 0.11 uM Tested for cytotoxicity against Colon adenocarcinoma resistant type SW480 cell line expressing MDR-1 (+) gene; ~50% cells affected by drug ChEMBL. 11844671
IC50 (functional) = 0.58 uM Tested for cytotoxicity against Ovarian carcinoma parental type A2780 cell line expressing MDR-1 (-) gene ChEMBL. 11844671
IC50 (functional) = 7.6 uM Tested for cytotoxicity against T-lymphoblastoide VC resisant type VCR 100 cell line expressing MDR-1 (+) gene ChEMBL. 11844671
K obs (binding) = 1.348 Tested for rate constant at 37 degree centigrade in PBS buffer at 7.3 pH containing human serum esterase expressed in 10 e-3 min e-1 ChEMBL. 11844671
K obs (binding) = 3.201 Tested for rate constant at 37 degree centigrade in PBS buffer at 8.0 pH containing human serum esterase expressed in 10 e-3 min e-1 ChEMBL. 11844671
K obs (binding) = 7.142 Tested for rate constant at 37 degree centigrade in PBS buffer at 8.8 pH containing human serum esterase expressed in 10 e-3 min e-1 ChEMBL. 11844671
K obs (binding) = 12.36 Tested for rate constant at 37 degree centigrade in PBS buffer at 7.3 pH in human serum containing porcine liver esterase expressed in 10 e-3 min e-1 ChEMBL. 11844671
K obs (binding) = 100.01 Tested for rate constant at 37 degree centigrade in PBS buffer at 10.5 pH containing human serum esterase expressed in 10 e-3 min e-1 ChEMBL. 11844671

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 11844671
Mus musculus ChEMBL23 11844671

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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