Detailed information for compound 226531

Basic information

Technical information
  • TDR Targets ID: 226531
  • Name: 2-[2-benzyl-3-chloro-6-oxo-5-(phenethylamino) pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methy l]acetamide
  • MW: 529.033 | Formula: C29H29ClN6O2
  • H donors: 3 H acceptors: 2 LogP: 3.81 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Cn1c(Cc2ccccc2)c(Cl)nc(c1=O)NCCc1ccccc1)NCc1ccc(cc1)C(=N)N
  • InChi: 1S/C29H29ClN6O2/c30-26-24(17-21-9-5-2-6-10-21)36(19-25(37)34-18-22-11-13-23(14-12-22)27(31)32)29(38)28(35-26)33-16-15-20-7-3-1-4-8-20/h1-14H,15-19H2,(H3,31,32)(H,33,35)(H,34,37)
  • InChiKey: GHRLUTXGFDQPAX-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[2-benzyl-3-chloro-6-oxo-5-(phenethylamino)-1-pyrazinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
  • N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(phenethylamino)-6-(phenylmethyl)pyrazin-1-yl]ethanamide
  • N-(4-amidinobenzyl)-2-[2-benzyl-3-chloro-6-keto-5-(phenethylamino)pyrazin-1-yl]acetamide
  • N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-(phenylmethyl)pyrazin-1-yl]acetamide
  • N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-(phenylmethyl)-1-pyrazinyl]acetamide
  • N-(4-amidinobenzyl)-2-[2-(benzyl)-3-chloro-6-keto-5-(2-phenylethylamino)pyrazin-1-yl]acetamide
  • N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(2-phenylethylamino)-6-(phenylmethyl)pyrazin-1-yl]ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor II (thrombin) 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 AMP deaminase, putative 0.2019 0.4008 1
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.2019 0.4008 0.1519
Onchocerca volvulus Adenosine deaminase homolog 0.44 1 1
Trypanosoma brucei AMP deaminase, putative 0.2019 0.4008 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.44 1 1
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.2019 0.4008 0.1519
Mycobacterium ulcerans adenosine deaminase 0.44 1 0.5
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.44 1 0.5
Schistosoma mansoni adenosine deaminase 0.44 1 1
Trypanosoma brucei AMP deaminase, putative 0.2019 0.4008 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.44 1 1
Plasmodium falciparum adenosine deaminase 0.44 1 1
Loa Loa (eye worm) hypothetical protein 0.2807 0.5992 0.5992
Trypanosoma cruzi AMP deaminase, putative 0.2019 0.4008 1
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.2019 0.4008 0.5
Trypanosoma cruzi AMP deaminase, putative 0.2019 0.4008 1
Trypanosoma cruzi AMP deaminase, putative 0.2019 0.4008 1
Entamoeba histolytica adenosine deaminase, putative 0.44 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.44 1 0.5
Loa Loa (eye worm) hypothetical protein 0.44 1 1
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.2019 0.4008 1
Loa Loa (eye worm) hypothetical protein 0.2807 0.5992 0.5992
Leishmania major adenine aminohydrolase 0.44 1 1
Loa Loa (eye worm) AMP deaminase 0.2019 0.4008 0.4008
Leishmania major AMP deaminase, putative 0.2019 0.4008 0.1519
Loa Loa (eye worm) hypothetical protein 0.2807 0.5992 0.5992
Loa Loa (eye worm) hypothetical protein 0.1592 0.2935 0.2935
Schistosoma mansoni adenosine deaminase-related 0.44 1 1
Echinococcus multilocularis adenosine deaminase 0.44 1 1
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.2019 0.4008 1
Treponema pallidum adenosine deaminase 0.44 1 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.44 1 0.5
Echinococcus granulosus adenosine deaminase 0.44 1 1
Plasmodium vivax adenosine deaminase, putative 0.44 1 1
Trypanosoma brucei AMP deaminase, putative 0.2019 0.4008 0.5
Onchocerca volvulus AMP deaminase 2 homolog 0.2019 0.4008 0.1519
Loa Loa (eye worm) hypothetical protein 0.2807 0.5992 0.5992
Entamoeba histolytica adenosine deaminase, putative 0.44 1 1
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.2019 0.4008 0.1519
Trypanosoma cruzi AMP deaminase, putative 0.2019 0.4008 1
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.44 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 uM Inhibitory activity against thrombin (IIa) was determined ChEMBL. 12954058
IC50 (binding) = 4 uM Inhibitory activity against thrombin (IIa) was determined ChEMBL. 12954058
IC50 (binding) > 30 uM Inhibitory activity against tissue coagulation factor VII complex was determined (TF/VIIa complex) ChEMBL. 12954058
IC50 (binding) > 30 uM Inhibitory activity against tissue coagulation factor VII complex was determined (TF/VIIa complex) ChEMBL. 12954058

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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