Detailed information for compound 1732567

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 625.577 | Formula: C31H31NO13
  • H donors: 0 H acceptors: 6 LogP: 1.97 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(/C=N/[C@H]2C(OC(=O)C)O[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)COC(=O)C)cc2c1C(=O)c1c(C2=O)cccc1OC
  • InChi: 1S/C31H31NO13/c1-14(33)41-13-23-29(42-15(2)34)30(43-16(3)35)26(31(45-23)44-17(4)36)32-12-18-10-20-25(22(11-18)40-6)28(38)24-19(27(20)37)8-7-9-21(24)39-5/h7-12,23,26,29-31H,13H2,1-6H3/b32-12+/t23-,26-,29-,30+,31?/m1/s1
  • InChiKey: ZBDMNFUTRMHYER-BWIGBHNMSA-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
Bos taurus Xanthine dehydrogenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans carbon monoxide dehydrogenase Get druggable targets OG5_127252 All targets in OG5_127252
Trichomonas vaginalis aldehyde oxidase, putative Get druggable targets OG5_127252 All targets in OG5_127252
Trichomonas vaginalis xanthine dehydrogenase, putative Get druggable targets OG5_127252 All targets in OG5_127252
Trichomonas vaginalis xanthine dehydrogenase, putative Get druggable targets OG5_127252 All targets in OG5_127252
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 Get druggable targets OG5_127252 All targets in OG5_127252
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) Get druggable targets OG5_127252 All targets in OG5_127252
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL Get druggable targets OG5_127252 All targets in OG5_127252
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
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0071 0.0031 0.1125
Trichomonas vaginalis aldehyde oxidase, putative 0.0209 0.0525 0.5
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.2867 1 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0099 0.0131 1
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0071 0.0031 0.1125
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.2867 1 1
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.2867 1 1
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0209 0.0525 0.5
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0209 0.0525 0.5
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0099 0.0131 0.4783
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0139 0.0273 1
Loa Loa (eye worm) voltage-gated potassium channel 0.2823 0.9846 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0099 0.0131 0.4783

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.43 uM Inhibition of bovine xanthine oxidase using xanthine as substrate measured for 6 mins at 25 degC by spectrophotometry ChEMBL. 24556143
Inhibition (binding) < 10 % Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate at 100 ug/ml preincubated with enzyme for 10 mins prior to substrate addition by Ellman's colorimetric method ChEMBL. 23380475
Inhibition (binding) = 93.38 % Inhibition of bovine xanthine oxidase using xanthine as substrate measured for 6 mins at 50 uM at 25 degC by spectrophotometry ChEMBL. 24556143

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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