Detailed information for compound 226107

Basic information

Technical information
  • TDR Targets ID: 226107
  • Name: 3-[4-[6-(2,6-dimethylpiperidin-1-yl)hexyl]-3- oxo-1,4-benzoxazin-2-yl]benzenecarboximidamid e
  • MW: 462.627 | Formula: C28H38N4O2
  • H donors: 1 H acceptors: 1 LogP: 4.89 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C(Oc2c(N1CCCCCCN1C(C)CCCC1C)cccc2)c1cccc(c1)C(=N)N
  • InChi: 1S/C28H38N4O2/c1-20-11-9-12-21(2)31(20)17-7-3-4-8-18-32-24-15-5-6-16-25(24)34-26(28(32)33)22-13-10-14-23(19-22)27(29)30/h5-6,10,13-16,19-21,26H,3-4,7-9,11-12,17-18H2,1-2H3,(H3,29,30)
  • InChiKey: QDMSHMPLJZNLCK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[4-[6-(2,6-dimethyl-1-piperidyl)hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzamidine
  • 3-[4-[6-(2,6-dimethyl-1-piperidinyl)hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzamidine
  • 3-[4-[6-(2,6-dimethylpiperidino)hexyl]-3-keto-1,4-benzoxazin-2-yl]benzamidine
  • 3-[4-[6-(2,6-dimethyl-1-piperidyl)hexyl]-3-keto-1,4-benzoxazin-2-yl]benzamidine

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 II (thrombin) Starlite/ChEMBL References
Homo sapiens coagulation factor X Starlite/ChEMBL References
Homo sapiens plasminogen Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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
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
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 Immunoglobulin I-set domain containing protein 0.0788 0.6409 1
Loa Loa (eye worm) hypothetical protein 0.0788 0.6409 1
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0788 0.6409 0.6409
Schistosoma mansoni ankyrin 23/unc44 0.0788 0.6409 0.6409
Schistosoma mansoni hypothetical protein 0.0788 0.6409 0.6409
Loa Loa (eye worm) hypothetical protein 0.0123 0.0654 0.1021
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0788 0.6409 0.6409
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.1203 1 1
Leishmania major hypothetical protein, conserved 0.0048 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0123 0.0654 0.0654
Plasmodium falciparum cysteine repeat modular protein 1 0.0048 0 0.5
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.1203 1 1
Echinococcus granulosus netrin receptor unc 5 0.0788 0.6409 0.6409
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.1203 1 1
Echinococcus granulosus Ankyrin 0.0788 0.6409 0.6409
Schistosoma mansoni tumor necrosis factor receptor related 0.1203 1 1
Onchocerca volvulus 0.0123 0.0654 0.1021
Brugia malayi Uncoordinated protein 44 0.0788 0.6409 1
Echinococcus multilocularis netrin receptor unc 5 0.0788 0.6409 0.6409
Echinococcus multilocularis Ankyrin 0.0788 0.6409 0.6409
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0788 0.6409 0.6409
Schistosoma mansoni netrin receptor unc5 0.0788 0.6409 0.6409
Loa Loa (eye worm) hypothetical protein 0.0123 0.0654 0.1021
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0123 0.0654 0.0654
Echinococcus granulosus death domain containing protein 0.0788 0.6409 0.6409
Brugia malayi Death domain containing protein 0.0788 0.6409 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0048 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0048 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0788 0.6409 1
Toxoplasma gondii kringle domain-containing protein 0.0048 0 0.5
Onchocerca volvulus 0.0106 0.0506 0.079
Onchocerca volvulus Netrin receptor homolog 0.0788 0.6409 1
Brugia malayi Protein kinase domain containing protein 0.0788 0.6409 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0788 0.6409 1
Brugia malayi Trypsin family protein 0.0123 0.0654 0.1021

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.068 uM In vitro inhibition of coagulation factor Xa. ChEMBL. 11063603
IC50 (binding) = 0.068 uM In vitro inhibition of coagulation factor Xa. ChEMBL. 11063603
IC50 (binding) = 2.1 uM In vitro inhibitory activity against trypsin ChEMBL. 11063603
IC50 (binding) = 2.1 uM In vitro inhibitory activity against trypsin ChEMBL. 11063603
IC50 (binding) = 5.6 uM Inhibition of thrombin ChEMBL. 11063603
IC50 (binding) = 5.6 uM Inhibition of thrombin ChEMBL. 11063603
IC50 (binding) = 12 uM Compound was tested for in vitro inhibitory activity against plasmin ChEMBL. 11063603
IC50 (binding) = 12 uM Compound was tested for in vitro inhibitory activity against plasmin ChEMBL. 11063603

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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