Detailed information for compound 21556

Basic information

Technical information
  • TDR Targets ID: 21556
  • Name: N-[(4-carbamimidoylphenyl)methyl]-2-[3-[(3-me thoxyphenyl)sulfonylamino]-2-oxopyridin-1-yl] acetamide
  • MW: 469.514 | Formula: C22H23N5O5S
  • H donors: 3 H acceptors: 4 LogP: 0.9 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)S(=O)(=O)Nc1cccn(c1=O)CC(=O)NCc1ccc(cc1)C(=N)N
  • InChi: 1S/C22H23N5O5S/c1-32-17-4-2-5-18(12-17)33(30,31)26-19-6-3-11-27(22(19)29)14-20(28)25-13-15-7-9-16(10-8-15)21(23)24/h2-12,26H,13-14H2,1H3,(H3,23,24)(H,25,28)
  • InChiKey: IPTHFGHOMKEWQH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-carbamimidoylphenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridyl]acetamide
  • N-[(4-carbamimidoylphenyl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-pyridin-1-yl]ethanamide
  • N-(4-amidinobenzyl)-2-[2-keto-3-[(3-methoxyphenyl)sulfonylamino]-1-pyridyl]acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protease, serine, 1 (trypsin 1) Starlite/ChEMBL References
Homo sapiens coagulation factor X Starlite/ChEMBL References
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Protein-tyrosine phosphatase containing protein 0.036 0.6701 0.8989
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.036 0.6701 0.669
Entamoeba histolytica protein kinase, putative 0.0067 0.0033 0.5
Trichomonas vaginalis AGC family protein kinase 0.0067 0.0033 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.036 0.6701 0.7491
Entamoeba histolytica protein kinase, putative 0.0067 0.0033 0.5
Trypanosoma brucei rac serine-threonine kinase, putative 0.0067 0.0033 0.5
Brugia malayi ribosomal protein S6 kinase alpha 3 0.0393 0.7451 1
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0458 0.8935 1
Trichomonas vaginalis AGC family protein kinase 0.0067 0.0033 1
Trichomonas vaginalis AGC family protein kinase 0.0067 0.0033 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0505 1 1
Loa Loa (eye worm) hypothetical protein 0.012 0.1239 0.1355
Trichomonas vaginalis AGC family protein kinase 0.0067 0.0033 1
Schistosoma mansoni serine/threonine protein kinase 0.0458 0.8935 1
Loa Loa (eye worm) hypothetical protein 0.012 0.1239 0.1355
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0458 0.8935 0.8932
Trichomonas vaginalis AGC family protein kinase 0.0067 0.0033 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0505 1 1
Entamoeba histolytica protein kinase, putative 0.0067 0.0033 0.5
Onchocerca volvulus 0.012 0.1239 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.036 0.6701 0.669
Trichomonas vaginalis AGC family protein kinase 0.0067 0.0033 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.036 0.6701 0.7491
Toxoplasma gondii AGC kinase 0.0067 0.0033 0.5
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative 0.0393 0.7451 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 0.1239 0.1355
Giardia lamblia Kinase, AGC AKT 0.0393 0.7451 0.5
Trichomonas vaginalis AGC family protein kinase 0.0067 0.0033 1
Entamoeba histolytica protein kinase, putative 0.0067 0.0033 0.5
Trichomonas vaginalis AGC family protein kinase 0.0067 0.0033 1
Trichomonas vaginalis AGC family protein kinase 0.0067 0.0033 1
Trichomonas vaginalis AGC family protein kinase 0.0067 0.0033 1
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0458 0.8935 0.8932
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 0.1239 0.1355
Brugia malayi Trypsin family protein 0.012 0.1239 0.1626
Trichomonas vaginalis AGC family protein kinase 0.0067 0.0033 1

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 9.9 ug min ml-1 In vivo area under curve was calculated by peroral administration at 1 mg/kg in fasted dog ChEMBL. 11934589
Cmax (ADMET) = 0.14 ug ml-1 In vivo maximal concentration was calculated at 1 mg/kg in dog ChEMBL. 11934589
Ki (binding) = 5.3 nM In vitro inhibitory constant against human thrombin (FIIa). ChEMBL. 11934589
Ki (binding) = 5.3 nM In vitro inhibitory constant against human thrombin (FIIa). ChEMBL. 11934589
Ki (binding) = 18.7 nM In vitro inhibitory constant against trypsin ChEMBL. 11934589
Ki (binding) = 18.7 nM In vitro inhibitory constant against trypsin ChEMBL. 11934589
Ki (binding) = 152.7 nM In vitro inhibitory constant against factor Xa (FXa) was tested ChEMBL. 11934589
Ki (binding) = 152.7 nM In vitro inhibitory constant against factor Xa (FXa) was tested ChEMBL. 11934589
pKa (binding) = 10.2 In vitro potency towards human thrombin (FIIa). ChEMBL. 11934589
T1/2 (ADMET) = 53 min In vivo half life period was calculated at 1 mg/kg in dog ChEMBL. 11934589

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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