TDR Targets

Basic information

Technical information

TDR Targets ID: 226221
Name: 4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-2-(4 -methoxyphenyl)-1,4-benzoxazin-3-one
MW: 436.586 | Formula: C27H36N2O3
H donors: 0 H acceptors: 1 LogP: 5.54 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C1Oc2ccccc2N(C1=O)CCCCCN1C(C)CCCC1C
InChi: 1S/C27H36N2O3/c1-20-10-9-11-21(2)28(20)18-7-4-8-19-29-24-12-5-6-13-25(24)32-26(27(29)30)22-14-16-23(31-3)17-15-22/h5-6,12-17,20-21,26H,4,7-11,18-19H2,1-3H3
InChiKey: IIVFKZRYVBKPLV-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

4-[5-(2,6-dimethyl-1-piperidyl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one
4-[5-(2,6-dimethyl-1-piperidinyl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one
4-[5-(2,6-dimethylpiperidino)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	coagulation factor X	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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	adenosine monophosphate deaminase, putative,AMP deaminase, putative	0.1949	0.5909	0.481
Leishmania major	AMP deaminase, putative,adenosine monophosphate deaminase-like protein	0.1949	0.5909	0.481
Trypanosoma brucei	AMP deaminase, putative	0.1949	0.5909	0.5
Trichomonas vaginalis	adenosine deaminase, putative	0.277	1	0.5
Leishmania major	AMP deaminase, putative	0.1949	0.5909	0.481
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.277	1	1
Onchocerca volvulus	AMP deaminase 2 homolog	0.1949	0.5909	0.481
Entamoeba histolytica	adenosine deaminase, putative	0.277	1	1
Mycobacterium tuberculosis	Probable adenosine deaminase Add (adenosine aminohydrolase)	0.277	1	0.5
Trypanosoma cruzi	AMP deaminase, putative	0.1949	0.5909	1
Entamoeba histolytica	adenosine deaminase, putative	0.277	1	1
Trichomonas vaginalis	adenosine deaminase, putative	0.277	1	0.5
Mycobacterium leprae	Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE)	0.277	1	0.5
Trypanosoma cruzi	adenosine monophosphate deaminase-like protein, putative	0.1949	0.5909	1
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.277	1	1
Echinococcus multilocularis	adenosine deaminase	0.277	1	1
Plasmodium vivax	adenosine deaminase, putative	0.277	1	1
Trypanosoma cruzi	adenosine monophosphate deaminase, putative	0.1949	0.5909	1
Loa Loa (eye worm)	hypothetical protein	0.1583	0.4091	0.4091
Trypanosoma cruzi	AMP deaminase, putative	0.1949	0.5909	1
Trypanosoma cruzi	AMP deaminase, putative	0.1949	0.5909	1
Schistosoma mansoni	adenosine deaminase-related	0.277	1	1
Trypanosoma brucei	AMP deaminase, putative	0.1949	0.5909	0.5
Loa Loa (eye worm)	hypothetical protein	0.277	1	1
Echinococcus granulosus	adenosine deaminase	0.277	1	1
Trypanosoma cruzi	AMP deaminase, putative	0.1949	0.5909	1
Trypanosoma brucei	adenosine monophosphate deaminase, putative	0.1949	0.5909	0.5
Trypanosoma brucei	AMP deaminase, putative	0.1949	0.5909	0.5
Leishmania major	AMP deaminase, putative,amp deaminase-like protein	0.1949	0.5909	0.481
Loa Loa (eye worm)	hypothetical protein	0.1187	0.2118	0.2118
Loa Loa (eye worm)	AMP deaminase	0.1949	0.5909	0.5909
Loa Loa (eye worm)	hypothetical protein	0.1583	0.4091	0.4091
Trypanosoma cruzi	AMP deaminase, putative	0.1949	0.5909	1
Mycobacterium ulcerans	adenosine deaminase	0.277	1	0.5
Onchocerca volvulus	Adenosine deaminase homolog	0.277	1	1
Plasmodium falciparum	adenosine deaminase	0.277	1	1
Loa Loa (eye worm)	hypothetical protein	0.1583	0.4091	0.4091
Treponema pallidum	adenosine deaminase	0.277	1	0.5
Schistosoma mansoni	adenosine deaminase	0.277	1	1
Loa Loa (eye worm)	hypothetical protein	0.1583	0.4091	0.4091
Leishmania major	adenine aminohydrolase	0.277	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.9 uM	In vitro inhibition of coagulation factor Xa.	ChEMBL.	11063603
IC50 (binding)	= 4.9 uM	In vitro inhibition of coagulation factor Xa.	ChEMBL.	11063603
Inhibition (binding)	= 2.3 %	In vitro inhibitory activity against trypsin at 100 uM	ChEMBL.	11063603
Inhibition (binding)	= 2.3 %	In vitro inhibitory activity against trypsin at 100 uM	ChEMBL.	11063603
Inhibition (binding)	= 19 %	Inhibition of plasmin at 100 microM	ChEMBL.	11063603
Inhibition (binding)	= 19 %	Inhibition of plasmin at 100 microM	ChEMBL.	11063603
Inhibition (binding)	= 29 %	Inhibition of thrombin at 100 microM	ChEMBL.	11063603
Inhibition (binding)	= 29 %	Inhibition of thrombin 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

ChEMBL: CHEMBL131448
PubChem: 18675223

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 226221