Detailed information for compound 232831

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 780.854 | Formula: C42H52O14
  • H donors: 4 H acceptors: 9 LogP: 6.67 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H](C[C@@H](/C=C/C(=O)O[C@H]1[C@@H](O)C2(OC1(C(=O)O)C(O)(C(=O)O)C(O2)C(=O)OCc1ccccc1)CCC(=C)C([C@@H](Cc1ccccc1)C)OC(=O)C)C)C
  • InChi: 1S/C42H52O14/c1-7-25(2)22-26(3)18-19-32(44)54-35-34(45)40(21-20-27(4)33(53-29(6)43)28(5)23-30-14-10-8-11-15-30)55-36(37(46)52-24-31-16-12-9-13-17-31)41(51,38(47)48)42(35,56-40)39(49)50/h8-19,25-26,28,33-36,45,51H,4,7,20-24H2,1-3,5-6H3,(H,47,48)(H,49,50)/b19-18+/t25-,26+,28+,33?,34+,35-,36?,40?,41?,42?/m0/s1
  • InChiKey: WMFDFSMUXDGMBY-VUCKYWBMSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Squalene monooxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans squalene epoxidase, erosterol biosynthesis Get druggable targets OG5_129832 All targets in OG5_129832
Leishmania infantum squalene monooxygenase-like protein Get druggable targets OG5_129832 All targets in OG5_129832
Trypanosoma brucei squalene monooxygenase, putative Get druggable targets OG5_129832 All targets in OG5_129832
Leishmania major squalene monooxygenase-like protein Get druggable targets OG5_129832 All targets in OG5_129832
Leishmania donovani squalene monooxygenase-like protein Get druggable targets OG5_129832 All targets in OG5_129832
Leishmania mexicana squalene monooxygenase-like protein Get druggable targets OG5_129832 All targets in OG5_129832
Trypanosoma cruzi squalene monooxygenase, putative Get druggable targets OG5_129832 All targets in OG5_129832
Trypanosoma brucei gambiense squalene monooxygenase, putative Get druggable targets OG5_129832 All targets in OG5_129832
Candida albicans squalene epoxidase, erosterol biosynthesis Get druggable targets OG5_129832 All targets in OG5_129832
Trypanosoma cruzi squalene monooxygenase, putative Get druggable targets OG5_129832 All targets in OG5_129832
Trypanosoma congolense squalene monooxygenase, putative Get druggable targets OG5_129832 All targets in OG5_129832
Leishmania braziliensis squalene monooxygenase-like protein Get druggable targets OG5_129832 All targets in OG5_129832
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
Trichomonas vaginalis esterase, putative 0.0035 0 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0 0.5
Schistosoma mansoni hypothetical protein 0.0203 0.1966 0.1966
Toxoplasma gondii hypothetical protein 0.0203 0.1966 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0785 0.8757 0.8757
Schistosoma mansoni microtubule-associated protein tau 0.0668 0.7392 0.7392
Echinococcus multilocularis carbonic anhydrase 0.0203 0.1966 0.1966
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0 0.5
Leishmania major squalene monooxygenase-like protein 0.0301 0.311 0.311
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0203 0.1966 0.1966
Loa Loa (eye worm) hypothetical protein 0.0203 0.1966 0.1966
Leishmania major carbonic anhydrase-like protein 0.0892 1 1
Trypanosoma cruzi squalene monooxygenase, putative 0.0301 0.311 0.311
Mycobacterium leprae Probable lipase LipE 0.0035 0 0.5
Echinococcus multilocularis carbonic anhydrase 0.0203 0.1966 0.1966
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0892 1 1
Mycobacterium ulcerans hypothetical protein 0.0035 0 0.5
Echinococcus granulosus carbonic anhydrase 0.0203 0.1966 0.1966
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.2193 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0203 0.1966 0.1966
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0203 0.1966 0.1966
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0892 1 1
Loa Loa (eye worm) hypothetical protein 0.0203 0.1966 0.1966
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0203 0.1966 0.1966
Schistosoma mansoni carbonic anhydrase 0.0203 0.1966 0.1966
Loa Loa (eye worm) hypothetical protein 0.0203 0.1966 0.1966
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0203 0.1966 0.1966
Echinococcus multilocularis carbonic anhydrase 0.0203 0.1966 0.1966
Onchocerca volvulus 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Mycobacterium ulcerans lipase LipD 0.0035 0 0.5
Plasmodium falciparum carbonic anhydrase 0.0203 0.1966 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0892 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0203 0.1966 0.1966
Echinococcus multilocularis carbonic anhydrase II 0.0892 1 1
Mycobacterium ulcerans beta-lactamase 0.0035 0 0.5
Echinococcus granulosus carbonic anhydrase 0.0203 0.1966 0.1966
Onchocerca volvulus 0.0035 0 0.5
Trypanosoma cruzi squalene monooxygenase, putative 0.0301 0.311 0.311
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0203 0.1966 0.1966
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0892 1 1
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0203 0.1966 0.1966
Trypanosoma brucei squalene monooxygenase, putative 0.0301 0.311 0.311
Mycobacterium leprae conserved hypothetical protein 0.0035 0 0.5
Echinococcus granulosus carbonic anhydrase 0.0203 0.1966 0.1966
Schistosoma mansoni carbonic anhydrase-related 0.0203 0.1966 0.1966
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0 0.5
Echinococcus granulosus microtubule associated protein 2 0.0668 0.7392 0.7392
Trypanosoma brucei carbonic anhydrase-like protein 0.0892 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0668 0.7392 0.7392
Loa Loa (eye worm) carbonic anhydrase 3 0.0892 1 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0 0.5
Echinococcus granulosus carbonic anhydrase II 0.0892 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0892 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0892 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.87 nM Tested in vitro in rat liver squalene synthase assay (RLSS) ChEMBL. 8308869
IC50 (binding) = 0.87 nM Tested in vitro in rat liver squalene synthase assay (RLSS) ChEMBL. 8308869
Inhibition (functional) = 36 % Tested in vivo for inhibition at a dose of 24 mg/kg,po in oral mouse assay ChEMBL. 8308869
Inhibition (functional) = 36 % Tested in vivo for inhibition at a dose of 24 mg/kg,po in oral mouse assay ChEMBL. 8308869

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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