Detailed information for compound 318744

Basic information

Technical information
  • TDR Targets ID: 318744
  • Name: 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-N-(4 -cyanophenyl)-3-phenylpropanamide; 2,2,2-trif luoroacetic acid
  • MW: 538.541 | Formula: C27H21F3N4O3S
  • H donors: 3 H acceptors: 4 LogP: 5.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.N#Cc1ccc(cc1)NC(=O)C(c1csc2c1cc(cc2)C(=N)N)Cc1ccccc1
  • InChi: 1S/C25H20N4OS.C2HF3O2/c26-14-17-6-9-19(10-7-17)29-25(30)21(12-16-4-2-1-3-5-16)22-15-31-23-11-8-18(24(27)28)13-20(22)23;3-2(4,5)1(6)7/h1-11,13,15,21H,12H2,(H3,27,28)(H,29,30);(H,6,7)
  • InChiKey: SDCKRCCVTVSITD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(5-carbamimidoylbenzothiophen-3-yl)-N-(4-cyanophenyl)-3-phenyl-propanamide; 2,2,2-trifluoroacetic acid
  • 2-(5-carbamimidoyl-3-benzothiophenyl)-N-(4-cyanophenyl)-3-phenylpropanamide; 2,2,2-trifluoroacetic acid
  • 2-(5-carbamimidoyl-1-benzothiophen-3-yl)-N-(4-cyanophenyl)-3-phenyl-propanamide; 2,2,2-trifluoroethanoic acid
  • 2-(5-amidinobenzothiophen-3-yl)-N-(4-cyanophenyl)-3-phenyl-propionamide; 2,2,2-trifluoroacetic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor IX Starlite/ChEMBL References
Homo sapiens coagulation factor X 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
Mycobacterium leprae Probable adenosine kinase adk 0.0107 0 0.5
Mycobacterium ulcerans fructokinase, PfkB 0.0107 0 0.5
Toxoplasma gondii kinase, pfkB family protein 0.0936 1 1
Onchocerca volvulus 0.083 0.8714 1
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0107 0 0.5
Entamoeba histolytica ribokinase, putative 0.0107 0 0.5
Trypanosoma brucei adenosine kinase, putative 0.0936 1 1
Giardia lamblia Ribokinase 0.0107 0 0.5
Leishmania major adenosine kinase, putative 0.0936 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0107 0 0.5
Trypanosoma brucei adenosine kinase, putative 0.0936 1 1
Trichomonas vaginalis ribokinase, putative 0.0107 0 0.5
Mycobacterium tuberculosis Ribokinase RbsK 0.0107 0 0.5
Schistosoma mansoni adenosine kinase 0.0936 1 1
Trypanosoma cruzi adenosine kinase, putative 0.0936 1 1
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0107 0 0.5
Schistosoma mansoni adenosine kinase 0.0936 1 1
Echinococcus multilocularis adenosine kinase 0.0936 1 1
Trichomonas vaginalis ribokinase, putative 0.0107 0 0.5
Echinococcus granulosus adenosine kinase 0.0936 1 1
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0107 0 0.5
Trypanosoma cruzi adenosine kinase, putative 0.0936 1 1
Entamoeba histolytica kinase, PfkB family 0.0107 0 0.5
Trichomonas vaginalis ribokinase, putative 0.0107 0 0.5
Mycobacterium tuberculosis Adenosine kinase 0.0107 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0936 1 1
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0107 0 0.5
Entamoeba histolytica fructokinase, putative 0.0107 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.73 uM Inhibitory constant against human purified Coagulation factor IXa (fIXa) ChEMBL. 15582405
Ki (binding) = 1.73 uM Inhibitory constant against human purified Coagulation factor IXa (fIXa) ChEMBL. 15582405
Ki (binding) > 8 uM Inhibitory constant against human purified Coagulation factor Xa (fXa) ChEMBL. 15582405
Ki (binding) > 8 uM Inhibitory constant against human purified Coagulation factor Xa (fXa) ChEMBL. 15582405
Ratio (binding) < 0.2 Relative inhibition of human purifed Coagulation factor IXa and Xa, ratio of Ki ChEMBL. 15582405

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.