Detailed information for compound 33474

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 684.73 | Formula: C35H44N2O12
  • H donors: 7 H acceptors: 8 LogP: 1.37 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(O[C@@H]1C(C)CCC2(C31OC1(C4(C3(O)C([C@]2(C1)C)(O)[C@@H](C4(O)C(C)C)OC(=O)c1[nH]ccc1)C)O)O)CNC(=O)OCc1ccccc1
  • InChi: 1S/C35H44N2O12/c1-19(2)32(43)26(48-25(39)22-12-9-15-36-22)33(44)28(4)18-31(42)29(32,5)35(33,45)34(49-31)24(20(3)13-14-30(28,34)41)47-23(38)16-37-27(40)46-17-21-10-7-6-8-11-21/h6-12,15,19-20,24,26,36,41-45H,13-14,16-18H2,1-5H3,(H,37,40)/t20?,24-,26-,28+,29?,30?,31?,32?,33?,34?,35?/m1/s1
  • InChiKey: ZJAWJJNLZWLOIL-JIVHGXQSSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Ryanodine receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) ryanodine receptor Get druggable targets OG5_129275 All targets in OG5_129275
Schistosoma mansoni ryanodine receptor related Get druggable targets OG5_129275 All targets in OG5_129275
Echinococcus multilocularis ryanodine receptor 44f Get druggable targets OG5_129275 All targets in OG5_129275
Loa Loa (eye worm) ryanodine receptor Get druggable targets OG5_129275 All targets in OG5_129275
Echinococcus multilocularis ryanodine receptor 44f Get druggable targets OG5_129275 All targets in OG5_129275
Echinococcus granulosus ryanodine receptor 44f Get druggable targets OG5_129275 All targets in OG5_129275
Schistosoma japonicum ko:K05327 ryanodine receptor, invertebrate, putative Get druggable targets OG5_129275 All targets in OG5_129275
Echinococcus granulosus ryanodine receptor 44f Get druggable targets OG5_129275 All targets in OG5_129275
Schistosoma japonicum ko:K04963 ryanodine receptor 3 (brain), putative Get druggable targets OG5_129275 All targets in OG5_129275
Schistosoma japonicum Ryanodine receptor 3, putative Get druggable targets OG5_129275 All targets in OG5_129275
Brugia malayi Ryanodine Receptor TM 4-6 family protein Get druggable targets OG5_129275 All targets in OG5_129275
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129275 All targets in OG5_129275

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
Loa Loa (eye worm) ryanodine receptor 0.0043 0.0397 0.0444
Echinococcus multilocularis carbonic anhydrase II 0.0256 0.8945 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0256 0.8945 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0164 0.523 0.417
Echinococcus multilocularis carbonic anhydrase 0.0164 0.523 0.3382
Schistosoma mansoni ryanodine receptor related 0.0184 0.6064 0.6598
Schistosoma mansoni hypothetical protein 0.0164 0.523 0.5613
Echinococcus multilocularis ryanodine receptor 44f 0.0149 0.4652 0.2353
Leishmania major carbonic anhydrase-like protein 0.0256 0.8945 1
Echinococcus granulosus carbonic anhydrase II 0.0256 0.8945 1
Echinococcus granulosus carbonic anhydrase 0.0164 0.523 0.3382
Schistosoma mansoni carbonic anhydrase 0.0164 0.523 0.5613
Loa Loa (eye worm) hypothetical protein 0.0116 0.3331 0.3724
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0256 0.8945 1
Echinococcus granulosus carbonic anhydrase 0.0164 0.523 0.3382
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0164 0.523 0.417
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0256 0.8945 0.8711
Schistosoma mansoni carbonic anhydrase-related 0.0164 0.523 0.5613
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0256 0.8945 1
Echinococcus granulosus ryanodine receptor 44f 0.0149 0.4652 0.2353
Toxoplasma gondii hypothetical protein 0.0164 0.523 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0256 0.8945 0.8711
Plasmodium falciparum carbonic anhydrase 0.0164 0.523 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.523 0.5847
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0184 0.6064 0.5189
Echinococcus multilocularis carbonic anhydrase 0.0164 0.523 0.3382
Trypanosoma brucei carbonic anhydrase-like protein 0.0256 0.8945 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0164 0.523 0.417
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0256 0.8945 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0164 0.523 0.5847
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0256 0.8945 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0164 0.523 0.417
Loa Loa (eye worm) ryanodine receptor 0.0069 0.1418 0.1585
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0056 0.0915 0.0518
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0164 0.523 0.417
Loa Loa (eye worm) hypothetical protein 0.0164 0.523 0.5847
Schistosoma mansoni carbonic anhydrase-related 0.0164 0.523 0.5613
Loa Loa (eye worm) hypothetical protein 0.0119 0.3453 0.386
Loa Loa (eye worm) carbonic anhydrase 3 0.0256 0.8945 1
Schistosoma mansoni carbonic anhydrase-related 0.0164 0.523 0.5613
Echinococcus multilocularis carbonic anhydrase 0.0164 0.523 0.3382
Loa Loa (eye worm) hypothetical protein 0.0035 0.0058 0.0065
Loa Loa (eye worm) hypothetical protein 0.0164 0.523 0.5847
Echinococcus granulosus carbonic anhydrase 0.0164 0.523 0.3382

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.8 nM Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles ChEMBL. 8388466
IC50 (binding) = 4.8 nM Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles ChEMBL. 8388466

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

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.