TDR Targets

Basic information

Technical information

TDR Targets ID: 228247
Name: 2-(4-chlorophenyl)-4-[5-(2,6-dimethylpiperidi n-1-yl)pentyl]-1,4-benzoxazin-3-one
MW: 441.005 | Formula: C26H33ClN2O2
H donors: 0 H acceptors: 1 LogP: 6.2 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)C1Oc2ccccc2N(C1=O)CCCCCN1C(C)CCCC1C
InChi: 1S/C26H33ClN2O2/c1-19-9-8-10-20(2)28(19)17-6-3-7-18-29-23-11-4-5-12-24(23)31-25(26(29)30)21-13-15-22(27)16-14-21/h4-5,11-16,19-20,25H,3,6-10,17-18H2,1-2H3
InChiKey: LKWOZWCLKKPBJR-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

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

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Toxoplasma gondii	kringle domain-containing protein	0.0516	0.4346	1
Plasmodium falciparum	cysteine repeat modular protein 1	0.0516	0.4346	0.5
Echinococcus multilocularis	Tolloid protein 1	0.0166	0.0076	0.0175
Brugia malayi	Calcium binding EGF domain containing protein	0.0166	0.0076	0.0076
Onchocerca volvulus	Arrow homolog	0.0166	0.0076	0.0076
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0222	0.0754	0.5
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0166	0.0076	0.0076
Schistosoma mansoni	egf-like domain protein	0.0166	0.0076	0.0076
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0166	0.0076	0.0076
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0516	0.4346	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0516	0.4346	0.5
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0076	0.0076
Onchocerca volvulus		0.0516	0.4346	0.4346
Brugia malayi	Fibulin-1 precursor	0.0166	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0076	0.0076
Echinococcus multilocularis	tissue type plasminogen activator	0.0516	0.4346	1
Brugia malayi	Kringle domain containing protein	0.0516	0.4346	0.4346
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0166	0.0076	0.0076
Echinococcus multilocularis	laminin	0.0166	0.0076	0.0175
Loa Loa (eye worm)	TK/ROR protein kinase	0.0516	0.4346	0.4346
Echinococcus granulosus	tissue type plasminogen activator	0.0516	0.4346	1
Leishmania major	hypothetical protein, conserved	0.0516	0.4346	0.5
Schistosoma mansoni	hypothetical protein	0.0516	0.4346	0.4346
Onchocerca volvulus		0.098	1	1
Onchocerca volvulus		0.082	0.8053	0.8053
Loa Loa (eye worm)	hypothetical protein	0.098	1	1
Loa Loa (eye worm)	hypothetical protein	0.098	1	1
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0166	0.0076	0.0076
Mycobacterium ulcerans	two component system membrane associated sensor kinase	0.0192	0.0392	1
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0166	0.0076	0.0076
Mycobacterium tuberculosis	Two component sensor histidine kinase PrrB	0.0192	0.0392	0.5
Mycobacterium leprae	TWO COMPONENT SENSOR HISTIDINE KINASE PRRB	0.0192	0.0392	0.5
Echinococcus multilocularis	fibrillin 1	0.0166	0.0076	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0076	0.0076
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.098	1	1
Mycobacterium ulcerans	two component sensor histidine kinase PrrB	0.0192	0.0392	1
Loa Loa (eye worm)	hypothetical protein	0.0516	0.4346	0.4346
Brugia malayi	Protein kinase domain containing protein	0.0516	0.4346	0.4346
Echinococcus granulosus	laminin	0.0166	0.0076	0.0175
Echinococcus granulosus	Tolloid protein 1	0.0166	0.0076	0.0175
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.098	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 23 uM	In vitro inhibition of coagulation factor Xa.	ChEMBL.	11063603
IC50 (binding)	= 23 uM	In vitro inhibition of coagulation factor Xa.	ChEMBL.	11063603
Inhibition (binding)	= 30 %	Inhibition of plasmin at 100 microM	ChEMBL.	11063603
Inhibition (binding)	= 30 %	Inhibition of plasmin at 100 microM	ChEMBL.	11063603
Inhibition (binding)	= 38 %	Inhibition of thrombin at 100 microM	ChEMBL.	11063603
Inhibition (binding)	= 38 %	Inhibition of thrombin at 100 microM	ChEMBL.	11063603
Inhibition (binding)	= 46 %	In vitro inhibitory activity against trypsin at 100 uM	ChEMBL.	11063603
Inhibition (binding)	= 46 %	In vitro inhibitory activity against trypsin at 100 uM	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: CHEMBL423160
PubChem: 18675291

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 228247