Detailed information for compound 53577

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 901.132 | Formula: C46H80N2O15
  • H donors: 6 H acceptors: 8 LogP: 4.35 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H]([C@H]([C@@H]([C@H]([C@]1(C)O)O)C)n1ccc(c1C(=O)OC(C)(C)C)O)C)(C)O
  • InChi: 1S/C46H80N2O15/c1-17-31-46(13,56)37(51)25(4)33(48-19-18-30(49)34(48)41(54)63-43(8,9)10)23(2)21-44(11,55)39(62-42-35(50)29(47(14)15)20-24(3)58-42)26(5)36(27(6)40(53)60-31)61-32-22-45(12,57-16)38(52)28(7)59-32/h18-19,23-29,31-33,35-39,42,49-52,55-56H,17,20-22H2,1-16H3/t23-,24-,25+,26+,27-,28+,29+,31-,32+,33-,35-,36+,37-,38+,39-,42+,44-,45-,46-/m1/s1
  • InChiKey: RUVWSIGAINFKPQ-ZYPJHDIKSA-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
Leishmania major proteasome beta 5 subunit, putative 0.0545 1 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0098 0.0505 0.0505
Mycobacterium ulcerans proteasome PrcB 0.0545 1 0.5
Echinococcus granulosus proteasome prosome macropain 0.0545 1 1
Trypanosoma brucei proteasome beta 6 subunit 0.0098 0.0505 0.0505
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0545 1 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0545 1 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0098 0.0505 0.0505
Toxoplasma gondii proteasome subunit beta type, putative 0.0545 1 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0545 1 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0545 1 0.5
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0098 0.0505 0.0505
Loa Loa (eye worm) proteasome subunit beta type 1 0.0098 0.0505 0.0505
Giardia lamblia Proteasome subunit beta type 1 0.0098 0.0505 0.0505
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0545 1 1
Plasmodium vivax proteasome subunit beta type-1, putative 0.0098 0.0505 0.0505
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0098 0.0505 0.0505
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0545 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0545 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0545 1 1
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0098 0.0505 0.0505
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0098 0.0505 0.0505
Echinococcus multilocularis proteasome (prosome, macropain) 0.0545 1 1
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0098 0.0505 0.0505
Brugia malayi proteasome subunit beta type 1 0.0098 0.0505 0.0505
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0098 0.0505 0.0505
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0545 1 0.5
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0098 0.0505 0.0505
Plasmodium falciparum proteasome subunit beta type-5 0.0545 1 1
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0098 0.0505 0.0505
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0545 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0545 1 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 8 ug ml-1 In vitro minimum inhibitory concentration against Streptococcus pyogenes (MB 2874) was determined ChEMBL. No reference
MIC (functional) = 16 ug ml-1 In vitro minimum inhibitory concentration against Streptococcus pneumoniae (CL 2883) was determined ChEMBL. No reference
MIC (functional) = 64 ug ml-1 In vitro minimum inhibitory concentration against Enterococcus faecalis (MB 5407) was determined ChEMBL. No reference
MIC (functional) = 64 ug ml-1 In vitro minimum inhibitory concentration against Staphylococcus aureus (MB 2865) was determined ChEMBL. No reference
MIC (functional) = 64 ug ml-1 In vitro minimum inhibitory concentration against Staphylococcus epidermidis (MB 5414) was determined ChEMBL. No reference
MIC (functional) > 128 ug ml-1 In vitro minimum inhibitory concentration against Haemophilus influenzae (MB 5363) was determined ChEMBL. No reference

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

No literature references available for this target.

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