Detailed information for compound 1779164

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 483.54 | Formula: C23H25N5O5S
  • H donors: 1 H acceptors: 6 LogP: 2.16 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cc(C#N)c(nc1C)N1CC2C(C1)CN(C2)C(=O)NS(=O)(=O)c1ccccc1
  • InChi: 1S/C23H25N5O5S/c1-3-33-22(29)20-9-16(10-24)21(25-15(20)2)27-11-17-13-28(14-18(17)12-27)23(30)26-34(31,32)19-7-5-4-6-8-19/h4-9,17-18H,3,11-14H2,1-2H3,(H,26,30)
  • InChiKey: XBBLJGOBAWABOE-UHFFFAOYSA-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
Homo sapiens purinergic receptor P2Y, G-protein coupled, 12 Starlite/ChEMBL References

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
Trypanosoma cruzi hypothetical protein, conserved 0.0152 0 0.5
Echinococcus granulosus carbohydrate kinase thermoresistant glucokinase 0.0152 0 0.5
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0152 0 0.5
Mycobacterium tuberculosis Shikimate kinase AroK (SK) 0.1155 1 0.5
Mycobacterium ulcerans shikimate kinase 0.1155 1 1
Mycobacterium leprae Shikimate kinase AroK (SK) 0.1155 1 0.5
Trypanosoma cruzi carbohydrate kinase, thermoresistant glucokinase, putative 0.0152 0 0.5
Echinococcus granulosus thermoresistant glucokinase family carbohydrate 0.0152 0 0.5
Schistosoma mansoni shikimate-kinase 0.0152 0 0.5
Echinococcus multilocularis carbohydrate kinase, thermoresistant glucokinase 0.0152 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of fibrinogen-induced aggregation ChEMBL. 23747805
IC50 (binding) = 0.24 uM Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) after 1 hr by scintillation counting analysis ChEMBL. 23747805
IC50 (functional) = 0.58 uM Antagonist activity at P2Y12 receptor (unknown origin) assessed as inhibition of GTPgammaS binding after 1 hr by scintillation counting analysis ChEMBL. 23747805
Papp (ADMET) = 0.39 ucm/s Apparent Permeability across apical to basolateral side in human Caco2 cells at 1 to 10 uM measured at 30 to 90 mins by LC/MS analysis ChEMBL. 23747805

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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