Detailed information for compound 1741801

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 874.151 | Formula: C49H79NO12
  • H donors: 7 H acceptors: 8 LogP: 4.75 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(CNC3CCCCC3)CC2)C)C)C)[C@@H]([C@H]([C@@H]1O)C)O
  • InChi: 1S/C49H79NO12/c1-26-34(53)31(24-51)59-42(35(26)54)62-39-37(56)36(55)38(41(57)58)61-43(39)60-33-15-16-47(6)32(44(33,2)3)14-17-49(8)40(47)30(52)22-28-29-23-45(4,25-50-27-12-10-9-11-13-27)18-19-46(29,5)20-21-48(28,49)7/h22,26-27,29,31-40,42-43,50-51,53-56H,9-21,23-25H2,1-8H3,(H,57,58)/t26-,29-,31+,32-,33-,34-,35+,36-,37-,38-,39+,40+,42-,43-,45-,46+,47-,48+,49+/m0/s1
  • InChiKey: OZIINRZWVSCCPK-GKLWANTISA-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 carbonic anhydrase-like protein, putative 0.0203 1 1
Toxoplasma gondii hypothetical protein 0.0187 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0194 0.4412 0.4412
Echinococcus multilocularis short transient receptor potential channel 6 0.0194 0.4412 0.4412
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0203 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0187 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0194 0.4413 0.4413
Brugia malayi olfactory channel protein osm-9 0.0194 0.4413 0.4413
Echinococcus multilocularis carbonic anhydrase II 0.0203 1 1
Echinococcus granulosus carbonic anhydrase II 0.0203 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0203 1 1
Onchocerca volvulus 0.0187 0 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0203 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0187 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0187 0 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0194 0.4412 0.4412
Trypanosoma brucei carbonic anhydrase-like protein 0.0203 1 1
Toxoplasma gondii hypothetical protein 0.0187 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0187 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0187 0 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0203 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0187 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0187 0 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0203 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.0194 0.4413 0.4413
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0203 1 1
Loa Loa (eye worm) hypothetical protein 0.0194 0.4413 0.4413
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0187 0 0.5
Leishmania major carbonic anhydrase-like protein 0.0203 1 1
Echinococcus granulosus transient receptor potential cation channel 0.0194 0.4413 0.4413
Toxoplasma gondii transporter, cation channel family protein 0.0187 0 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (binding) = 193 uM Inhibition of HMGB1 in mouse RAW264.7 cells assessed as LPS-induced TNFalpha release treated for 2 hrs prior to LPS-challenge measured after 16 hrs by ELISA ChEMBL. 23199028

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

1 literature reference was collected for this gene.

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