Detailed information for compound 403348

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1185.3 | Formula: C58H88O25
  • H donors: 9 H acceptors: 11 LogP: 3.13 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 4
  • SMILES: COC(C1Cc2cc3cc(OC4CC(OC(=O)C)C(C(O4)C)OC4CC(O)C(C(O4)C)OC)cc(c3c(c2CC1OC1CC(OC2CC(OC3OC(C)C(C(C3)(C)O)OC(=O)C(C)C)C(C(O2)C)O)C(C(O1)C)O)O)O)C(C(C(O)C)O)O
  • InChi: 1S/C58H88O25/c1-23(2)57(68)83-56-29(8)76-46(22-58(56,10)69)81-40-20-45(73-26(5)50(40)65)80-39-19-44(72-25(4)49(39)64)79-38-17-34-31(15-35(38)55(71-12)52(67)48(63)24(3)59)13-32-14-33(16-36(61)47(32)51(34)66)78-43-21-41(77-30(9)60)54(28(7)75-43)82-42-18-37(62)53(70-11)27(6)74-42/h13-14,16,23-29,35,37-46,48-50,52-56,59,61-67,69H,15,17-22H2,1-12H3
  • InChiKey: VBNDSMIAZJDZFK-UHFFFAOYSA-N  

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
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0056 0 0.5
Toxoplasma gondii hypothetical protein 0.0056 0 0.5
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0056 0 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0056 0 0.5
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0056 0 0.5
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0212 0.5254 0.5254
Trichomonas vaginalis conserved hypothetical protein 0.0056 0 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0353 1 1
Leishmania major hypothetical protein, conserved 0.0056 0 0.5
Toxoplasma gondii peptidase, M28 family protein 0.0056 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0353 1 1
Trypanosoma cruzi glutaminyl cyclase, putative 0.0056 0 0.5
Trypanosoma brucei glutaminyl cyclase, putative 0.0056 0 0.5
Onchocerca volvulus Glutaminyl cyclase homolog 0.0353 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0212 0.5254 0.5254
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0353 1 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0212 0.5254 0.5254
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0353 1 1
Leishmania major glutaminyl cyclase, putative 0.0056 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0056 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0056 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0056 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0188 0.4449 0.4449
Loa Loa (eye worm) hypothetical protein 0.0206 0.503 0.503
Mycobacterium tuberculosis Conserved protein 0.0056 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.5 Average change in weight is tested in mice at a dose of 16 mg/kg ChEMBL. 7381837
Activity (functional) = 3.5 Average change in weight is tested in mice at a dose of 8 mg/kg ChEMBL. 7381837
Activity (functional) = 3.7 Average change in weight is tested in mice at a dose of 4 mg/kg ChEMBL. 7381837
Activity (functional) = 5.3 Average change in weight is tested in mice at a dose of 2 mg/kg ChEMBL. 7381837
Ratio (functional) 0 Number of mice survived to Number of mice tested on day 5 at a dose of 16 mg/kg; 6/6 ChEMBL. 7381837
Ratio (functional) 0 Number of mice survived to Number of mice tested on day 5 at a dose of 8 mg/kg ChEMBL. 7381837
Ratio (functional) 0 Number of mice survived to Number of mice tested on day 5 at a dose of 4 mg/kg; 6/6 ChEMBL. 7381837
Ratio (functional) 0 Number of mice survived to Number of mice tested on day 5 at a dose of 2 mg/kg; 6/6 ChEMBL. 7381837
T/C (functional) = 100 % Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 4 mg/kg ChEMBL. 7381837
T/C (functional) = 100 % Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 2 mg/kg ChEMBL. 7381837
T/C (functional) = 100 % Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 4 mg/kg ChEMBL. 7381837
T/C (functional) = 100 % Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 2 mg/kg ChEMBL. 7381837
T/C (functional) = 106 % Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 8 mg/kg ChEMBL. 7381837
T/C (functional) = 106 % Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 8 mg/kg ChEMBL. 7381837
T/C (functional) = 139 % Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 16 mg/kg ChEMBL. 7381837
T/C (functional) = 139 % Tested on P-388 Leukemia for median survival time treated to median survival time control when administered intrapertoneally at a dose of 16 mg/kg ChEMBL. 7381837

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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