Detailed information for compound 1826155

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.536 | Formula: C23H27FN2O2S
  • H donors: 1 H acceptors: 3 LogP: 5.07 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)c1ccc(nc1)/C=C/[C@H]1C(C[C@H]2[C@@H]1CCCC2)NS(=O)(=O)C
  • InChi: 1S/C23H27FN2O2S/c1-29(27,28)26-23-14-17-5-2-3-8-21(17)22(23)12-11-20-10-9-18(15-25-20)16-6-4-7-19(24)13-16/h4,6-7,9-13,15,17,21-23,26H,2-3,5,8,14H2,1H3/b12-11+/t17-,21-,22+,23?/m0/s1
  • InChiKey: WORVMFGYOZJSID-DGRVINJVSA-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 coagulation factor II (thrombin) receptor 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
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.2374 1 1
Leishmania major developmentally regulated phosphoprotein-like protein 0.0813 0.2532 1
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.2374 1 1
Brugia malayi Serine/threonine-protein kinase Pim-3 0.2374 1 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0813 0.2532 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.2374 1 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.2374 1 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0813 0.2532 1
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.2374 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.2374 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.033 0.0217 1
Schistosoma mansoni pyruvate dehydrogenase 0.0813 0.2532 0.0282

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.05 uM Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis ChEMBL. 24900604
IC50 (binding) = 0.14 uM Antagonist activity at PAR1 in washed human platelets assessed as inhibition of haTRAP-induced platelet aggregation preincubated for 1 hr followed by haTRAP addition measured for 10 mins by spectrophotometric analysis ChEMBL. 24900604
IC50 (binding) = 3.9 uM Antagonist activity at PAR1 in human platelet rich plasma assessed as inhibition of haTRAP-induced platelet aggregation preincubated for 1 hr followed by haTRAP addition measured for 10 mins by spectrophotometric analysis ChEMBL. 24900604
Time (ADMET) = 273 min Metabolic stability in human liver microsomes assessed as time when 50% of compound remains ChEMBL. 24900604

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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