Detailed information for compound 227109

Basic information

Technical information
  • TDR Targets ID: 227109
  • Name: 3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzo xazin-2-yl]benzenecarboximidamide
  • MW: 422.52 | Formula: C24H30N4O3
  • H donors: 1 H acceptors: 1 LogP: 2.45 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C(Oc2c(N1CCCCCN1CCOCC1)cccc2)c1cccc(c1)C(=N)N
  • InChi: 1S/C24H30N4O3/c25-23(26)19-8-6-7-18(17-19)22-24(29)28(20-9-2-3-10-21(20)31-22)12-5-1-4-11-27-13-15-30-16-14-27/h2-3,6-10,17,22H,1,4-5,11-16H2,(H3,25,26)
  • InChiKey: HTSLTPZBBZPAAC-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[4-(5-morpholinopentyl)-3-oxo-1,4-benzoxazin-2-yl]benzamidine
  • 3-[3-keto-4-(5-morpholinopentyl)-1,4-benzoxazin-2-yl]benzamidine

Targets

Known targets for this compound

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

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
Trypanosoma cruzi AMP deaminase, putative 0.0517 0.4787 1
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0517 0.4787 1
Loa Loa (eye worm) hypothetical protein 0.0595 0.5696 0.5628
Onchocerca volvulus Adenosine deaminase homolog 0.0965 1 1
Entamoeba histolytica adenosine deaminase, putative 0.0965 1 1
Trypanosoma brucei AMP deaminase, putative 0.0517 0.4787 0.5
Entamoeba histolytica adenosine deaminase, putative 0.0965 1 1
Mycobacterium ulcerans adenosine deaminase 0.0965 1 0.5
Plasmodium falciparum adenosine deaminase 0.0965 1 1
Schistosoma mansoni adenosine deaminase 0.0965 1 1
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.0517 0.4787 0.2483
Trypanosoma cruzi AMP deaminase, putative 0.0517 0.4787 1
Onchocerca volvulus AMP deaminase 2 homolog 0.0517 0.4787 0.4787
Loa Loa (eye worm) hypothetical protein 0.0965 1 1
Onchocerca volvulus 0.037 0.3065 0.3065
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0517 0.4787 1
Brugia malayi adenosine monophosphate deaminase 0.0517 0.4787 0.4705
Schistosoma mansoni adenosine deaminase-related 0.0965 1 1
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.0517 0.4787 0.2483
Schistosoma mansoni AMP deaminase 0.0517 0.4787 0.4705
Loa Loa (eye worm) hypothetical protein 0.0595 0.5696 0.5628
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0965 1 1
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0517 0.4787 0.5
Trypanosoma brucei AMP deaminase, putative 0.0517 0.4787 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.0965 1 0.5
Leishmania major adenine aminohydrolase 0.0965 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.0965 1 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0965 1 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.0483 0.0333
Onchocerca volvulus 0.012 0.0155 0.0155
Trypanosoma cruzi AMP deaminase, putative 0.0517 0.4787 1
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0965 1 0.5
Treponema pallidum adenosine deaminase 0.0965 1 0.5
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.0517 0.4787 0.2483
Loa Loa (eye worm) hypothetical protein 0.0595 0.5696 0.5628
Trypanosoma cruzi AMP deaminase, putative 0.0517 0.4787 1
Loa Loa (eye worm) AMP deaminase 0.0517 0.4787 0.4705
Echinococcus multilocularis adenosine deaminase 0.0965 1 1
Loa Loa (eye worm) hypothetical protein 0.037 0.3065 0.2956
Loa Loa (eye worm) hypothetical protein 0.0595 0.5696 0.5628
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0965 1 0.5
Plasmodium vivax adenosine deaminase, putative 0.0965 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0517 0.4787 1
Echinococcus granulosus adenosine deaminase 0.0965 1 1
Leishmania major AMP deaminase, putative 0.0517 0.4787 0.2483
Trypanosoma brucei AMP deaminase, putative 0.0517 0.4787 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.24 uM In vitro inhibition of coagulation factor Xa. ChEMBL. 11063603
IC50 (binding) = 0.24 uM In vitro inhibition of coagulation factor Xa. ChEMBL. 11063603
IC50 (binding) = 1.1 uM In vitro inhibitory activity against trypsin ChEMBL. 11063603
IC50 (binding) = 1.1 uM In vitro inhibitory activity against trypsin ChEMBL. 11063603
IC50 (binding) = 2.2 uM Inhibition of thrombin ChEMBL. 11063603
IC50 (binding) = 2.2 uM Inhibition of thrombin ChEMBL. 11063603
Inhibition (binding) = 70 % Compound was tested for in vitro inhibitory activity against plasmin at 100 microM ChEMBL. 11063603
Inhibition (binding) = 70 % Compound was tested for in vitro inhibitory activity against plasmin at 100 microM 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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