Detailed information for compound 318572

Basic information

Technical information
  • TDR Targets ID: 318572
  • Name: N-benzyl-2-(4-carbamimidoylanilino)-2-(3-etho xy-4-phenylmethoxyphenyl)acetamide
  • MW: 508.611 | Formula: C31H32N4O3
  • H donors: 3 H acceptors: 1 LogP: 5.21 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1cc(ccc1OCc1ccccc1)C(C(=O)NCc1ccccc1)Nc1ccc(cc1)C(=N)N
  • InChi: 1S/C31H32N4O3/c1-2-37-28-19-25(15-18-27(28)38-21-23-11-7-4-8-12-23)29(31(36)34-20-22-9-5-3-6-10-22)35-26-16-13-24(14-17-26)30(32)33/h3-19,29,35H,2,20-21H2,1H3,(H3,32,33)(H,34,36)
  • InChiKey: XBTPFPWYGMNPPA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-benzyl-2-(4-benzyloxy-3-ethoxy-phenyl)-2-(4-carbamimidoylanilino)acetamide
  • N-benzyl-2-(4-benzyloxy-3-ethoxyphenyl)-2-(4-carbamimidoylanilino)acetamide
  • 2-[(4-carbamimidoylphenyl)amino]-2-(3-ethoxy-4-phenylmethoxy-phenyl)-N-(phenylmethyl)ethanamide
  • 2-(4-amidinoanilino)-2-(4-benzoxy-3-ethoxy-phenyl)-N-benzyl-acetamide
  • 2-[(4-carbamimidoylphenyl)amino]-2-[3-ethoxy-4-(phenylmethoxy)phenyl]-N-(phenylmethyl)acetamide
  • 2-[(4-amidinophenyl)amino]-N-(benzyl)-2-[4-(benzyloxy)-3-ethoxy-phenyl]acetamide
  • 2-[(4-carbamimidoylphenyl)amino]-2-[3-ethoxy-4-(phenylmethoxy)phenyl]-N-(phenylmethyl)ethanamide

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 mansoni subfamily S1A unassigned peptidase (S01 family) 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
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
Brugia malayi Trypsin family protein 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
Echinococcus granulosus glycoprotein Antigen 5 coagulation factor VII (serum prothrombin conversion accelerator) 466 aa 384 aa 23.7 %
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
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1794 1 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0738 0.3746 0.3682
Onchocerca volvulus 0.0123 0.0101 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.1794 1 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.1794 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.1794 1 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0738 0.3746 0.3682
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0841 0.4357 0.5
Loa Loa (eye worm) hypothetical protein 0.0738 0.3746 0.3682
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.1794 1 1
Schistosoma mansoni patched 1 0.0738 0.3746 0.3682
Loa Loa (eye worm) hypothetical protein 0.1794 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0841 0.4357 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.1794 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0841 0.4357 1
Brugia malayi CHE-14 protein 0.0738 0.3746 0.3682
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.1794 1 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1794 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0841 0.4357 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.048 uM The value of binding constant measured against human Thrombin ChEMBL. 15664864
Ki (binding) = 0.048 uM The value of binding constant measured against human Thrombin ChEMBL. 15664864
Ki (binding) = 0.13 uM The value of binding constant measured against coagulation factor VII ChEMBL. 15664864
Ki (binding) = 0.13 uM The value of binding constant measured against coagulation factor VII ChEMBL. 15664864
Ki (binding) = 1.1 uM The value of binding constant measured against human trypsin ChEMBL. 15664864
Ki (binding) = 1.1 uM The value of binding constant measured against human trypsin ChEMBL. 15664864
Ki (binding) = 4.5 uM The value of binding constant measured against coagulation factor X (factor Xa) ChEMBL. 15664864
Ki (binding) = 4.5 uM The value of binding constant measured against coagulation factor X (factor Xa) ChEMBL. 15664864
Ratio (binding) = 0.4 uM The ratio of binding constants of Thrombin to coagulation factor VII ChEMBL. 15664864

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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