Detailed information for compound 989556

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.559 | Formula: C26H36O9
  • H donors: 2 H acceptors: 6 LogP: 1.64 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1[C@H]([C@@H]3OC(=O)C)O)(C)C)O)C(=O)C2=C
  • InChi: 1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-21,23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1
  • InChiKey: QTLPNFQMZWBMDF-LYVLPCRDSA-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
Toxoplasma gondii kringle domain-containing protein 0.2013 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.2013 1 0.5
Onchocerca volvulus 0.2013 1 1
Loa Loa (eye worm) DOMON domain-containing protein 0.136 0.4806 0.4289
Loa Loa (eye worm) hypothetical protein 0.2013 1 1
Brugia malayi Muscle positioning protein 4 0.1533 0.6186 0.2657
Loa Loa (eye worm) TK/ROR protein kinase 0.2013 1 1
Leishmania major hypothetical protein, conserved 0.2013 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1003 0.1969 0.1969
Schistosoma mansoni hypothetical protein 0.136 0.4806 0.4806
Plasmodium vivax cysteine repeat modular protein 1, putative 0.2013 1 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.2013 1 0.5
Brugia malayi Kringle domain containing protein 0.2013 1 1
Loa Loa (eye worm) hypothetical protein 0.136 0.4806 0.4289
Onchocerca volvulus 0.1533 0.6186 0.2657
Loa Loa (eye worm) hypothetical protein 0.1533 0.6186 0.5806
Echinococcus multilocularis tissue type plasminogen activator 0.2013 1 0.5
Schistosoma mansoni hypothetical protein 0.2013 1 1
Echinococcus granulosus tissue type plasminogen activator 0.2013 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.3 ug ml-1 Cytotoxicity against human K562 cells ChEMBL. 12193013
IC50 (functional) = 1.43 uM Cytotoxicity against human HepG2 cells ChEMBL. 18345641
IC50 (functional) = 1.88 uM Cytotoxicity against human A549 cells ChEMBL. 18345641
IC50 (functional) = 4.11 uM Cytotoxicity against human K562 cells ChEMBL. 18345641

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12193013

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.

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