Detailed information for compound 1829257

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.756 | Formula: C16H15ClF3N3O4
  • H donors: 2 H acceptors: 1 LogP: 2.57 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(c2ccc(c(c2)OC(F)(F)F)OCC2COCC2)c(c(=O)[nH]1)Cl
  • InChi: 1S/C16H15ClF3N3O4/c17-12-13(22-15(21)23-14(12)24)9-1-2-10(11(5-9)27-16(18,19)20)26-7-8-3-4-25-6-8/h1-2,5,8H,3-4,6-7H2,(H3,21,22,23,24)
  • InChiKey: AUDBGOIKEKOXPO-UHFFFAOYSA-N  

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 Xanthine dehydrogenase/oxidase Starlite/ChEMBL References
Homo sapiens 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 monoxyde dehydrogenase large chain CoxL 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
Trichomonas vaginalis xanthine dehydrogenase, putative 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 monoxide dehydrogenase 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 aldehyde oxidase, putative 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 tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0141 0.1813 0.5229
Trichomonas vaginalis aldehyde oxidase, putative 0.0418 1 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0197 0.3468 0.5951
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0197 0.3468 0.5951
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0197 0.3468 1
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0141 0.1813 0.3111
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0124 0.1304 0.2238
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0141 0.1813 0.3111
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0418 1 0.5
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0277 0.5827 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.1 Inhibition of rat xanthine oxidase ChEMBL. 24508129
IC50 (binding) = 9 Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry ChEMBL. 24508129
Papp (ADMET) = 74 ucm/s Apparent permeability across basolateral side to apical side in human Caco2 cells ChEMBL. 24508129

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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