Detailed information for compound 1826157

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.509 | Formula: C25H29FN2O
  • H donors: 0 H acceptors: 2 LogP: 5.46 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)c1ccc(nc1)/C=C/[C@@H]1[C@H]2CCCC[C@H]2CC1N(C(=O)C)C
  • InChi: 1S/C25H29FN2O/c1-17(29)28(2)25-15-19-6-3-4-9-23(19)24(25)13-12-22-11-10-20(16-27-22)18-7-5-8-21(26)14-18/h5,7-8,10-14,16,19,23-25H,3-4,6,9,15H2,1-2H3/b13-12+/t19-,23-,24+,25?/m0/s1
  • InChiKey: ZWSKQBKCEBAKSA-QOBXWGLISA-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
Trypanosoma brucei cytidine deaminase 0.0107 0.0772 0.0772
Onchocerca volvulus 0.0231 0.7918 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0267 1 1
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0231 0.7918 0.7744
Brugia malayi Trypsin family protein 0.0231 0.7918 0.7744
Trichomonas vaginalis cytidine deaminase, putative 0.0107 0.0772 0.5
Echinococcus granulosus transmembrane protease serine 3 0.0231 0.7918 0.7744
Brugia malayi Trypsin family protein 0.0231 0.7918 0.7744
Trypanosoma brucei developmentally regulated phosphoprotein 0.0267 1 1
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0231 0.7918 0.7744
Echinococcus granulosus Mastin 0.0231 0.7918 0.7744
Trichomonas vaginalis cytidine deaminase, putative 0.0107 0.0772 0.5
Giardia lamblia Cytidine deaminase 0.0107 0.0772 0.5
Brugia malayi Trypsin family protein 0.0231 0.7918 0.7744
Schistosoma mansoni pyruvate dehydrogenase 0.0252 0.9145 0.5891
Toxoplasma gondii cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein 0.0107 0.0772 0.9021
Brugia malayi Trypsin-like protease protein 5 0.0231 0.7918 0.7744
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0267 1 1
Mycobacterium leprae PROBABLE CYTIDINE DEAMINASE CDD (CYTIDINE AMINOHYDROLASE) (CYTIDINE NUCLEOSIDE DEAMINASE) 0.0107 0.0772 0.5
Echinococcus granulosus glycoprotein Antigen 5 0.0231 0.7918 0.7744
Mycobacterium ulcerans hypothetical protein 0.0231 0.7918 1
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0231 0.7918 0.7744
Echinococcus multilocularis glycoprotein Antigen 5 0.0231 0.7918 0.7744
Brugia malayi hypothetical protein 0.0231 0.7918 0.7744
Schistosoma mansoni pyruvate dehydrogenase 0.0252 0.9145 0.5891
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0267 1 1
Onchocerca volvulus 0.0231 0.7918 1
Onchocerca volvulus 0.0231 0.7918 1
Leishmania major cytidine deaminase-like protein 0.0107 0.0772 0.0772
Onchocerca volvulus 0.0231 0.7918 1
Leishmania major developmentally regulated phosphoprotein-like protein 0.0267 1 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0267 1 1
Onchocerca volvulus 0.0231 0.7918 1
Trypanosoma cruzi cytidine deaminase-like protein 0.0107 0.0772 0.0772
Trypanosoma cruzi cytidine deaminase-like protein, putative 0.0107 0.0772 0.0772
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0231 0.7918 0.7744
Onchocerca volvulus 0.0231 0.7918 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0108 0.0855 1
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0231 0.7918 0.7744
Echinococcus multilocularis transmembrane protease serine 3 0.0231 0.7918 0.7744
Brugia malayi Trypsin family protein 0.0231 0.7918 0.7744
Echinococcus multilocularis enteropeptidase 0.0231 0.7918 0.7744
Echinococcus granulosus enteropeptidase 0.0231 0.7918 0.7744
Entamoeba histolytica cytidine deaminase, putative 0.0107 0.0772 0.5
Loa Loa (eye worm) hypothetical protein 0.0267 1 1
Echinococcus multilocularis Mastin 0.0231 0.7918 0.7744
Schistosoma mansoni pyruvate dehydrogenase 0.0267 1 1
Mycobacterium tuberculosis Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase) 0.0107 0.0772 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 98 % Cytotoxicity against human HepG2 cells assessed as ATP contents at 30 uM after 24 hrs relative to control ChEMBL. 24900604
IC50 (binding) = 0.0054 uM Displacement of [3H]haTRAP from PAR1 in human platelet membranes after 60 mins by scintillation counting analysis ChEMBL. 24900604
IC50 (binding) = 0.21 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) = 8.9 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

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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