TDR Targets

Basic information

Technical information

TDR Targets ID: 369080
Name: N-[[4-[4-(piperidine-1-carbonyl)-1,3-oxazol-2 -yl]phenyl]methyl]-2-[4-(trifluoromethoxy)phe nyl]acetamide
MW: 487.471 | Formula: C25H24F3N3O4
H donors: 1 H acceptors: 3 LogP: 4.53 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Cc1ccc(cc1)OC(F)(F)F)NCc1ccc(cc1)c1occ(n1)C(=O)N1CCCCC1
InChi: 1S/C25H24F3N3O4/c26-25(27,28)35-20-10-6-17(7-11-20)14-22(32)29-15-18-4-8-19(9-5-18)23-30-21(16-34-23)24(33)31-12-2-1-3-13-31/h4-11,16H,1-3,12-15H2,(H,29,32)
InChiKey: OQOXEZJPPFSYQB-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

N-[[4-[4-(piperidine-1-carbonyl)oxazol-2-yl]phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
N-[[4-[4-[oxo(1-piperidyl)methyl]-2-oxazolyl]phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
N-[[4-(4-piperidin-1-ylcarbonyl-1,3-oxazol-2-yl)phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]ethanamide
N-[4-[4-(piperidine-1-carbonyl)oxazol-2-yl]benzyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
N-[[4-[4-[oxo-(1-piperidyl)methyl]-2-oxazolyl]phenyl]methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

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
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0095	0.7758	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0095	0.7758	1
Schistosoma mansoni	kinase	0.0048	0.3578	0.4613
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.5052	0.6513
Schistosoma mansoni	ap endonuclease	0.0018	0.0902	0.1163
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0902	0.1163
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0902	1
Trypanosoma brucei	polo-like protein kinase	0.0095	0.7758	1
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.3466	0.4468
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.7758	1
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0095	0.7758	0.5
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0902	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	1	1
Echinococcus granulosus	tar DNA binding protein	0.0065	0.5052	0.6513
Loa Loa (eye worm)	RNA binding protein	0.0065	0.5052	0.4561
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.7758	1
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.7758	1
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.3466	0.4468
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.7758	1
Toxoplasma gondii	exonuclease III APE	0.0018	0.0902	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.7758	1
Brugia malayi	RNA binding protein	0.0065	0.5052	0.4561
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.5052	0.6513
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0902	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.5052	0.6513
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0902	0.1163
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0095	0.7758	0.7535
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0902	0.5
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0902	0.1163
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.7758	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.5052	0.6513
Brugia malayi	TAR-binding protein	0.0065	0.5052	0.4561
Brugia malayi	serine/threonine-protein kinase plk-2	0.0095	0.7758	0.7535
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0095	0.7758	1
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.7758	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0902	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.5052	0.4561
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.5052	0.6513
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0095	0.7758	1
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.5052	0.4561
Schistosoma mansoni	ap endonuclease	0.0018	0.0902	0.1163
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.5052	0.4561
Giardia lamblia	Kinase, PLK	0.0095	0.7758	1
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.7758	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0902	0.1163
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0902	1
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.7758	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.5052	0.6513
Mycobacterium leprae	PROBABLE BACTERIOFERRITIN BFRA	0.0008	0	0.5
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.7758	1
Loa Loa (eye worm)	transcription factor SMAD2	0.012	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Activity against caspase-mediated PARP cleavage in human DLD1 cells at 1 uM after 48 hrs by Western blot analysis	ChEMBL.	16784854
Activity (functional)	0	Activity against DNA laddering in DLD1 cells at 1 uM after 48 hrs	ChEMBL.	16784854
EC50 (functional)	= 270 nM	Induction of apoptosis in human DLD1 cells assessed as activation of caspases by HTS assay	ChEMBL.	16784854
EC50 (functional)	= 270 nM	Induction of apoptosis in human DLD1 cells assessed as activation of caspases by HTS assay	ChEMBL.	16784854
GI50 (functional)	= 229 nM	Growth inhibition of human DLD1 cells	ChEMBL.	16784854
GI50 (functional)	= 229 nM	Growth inhibition of human DLD1 cells	ChEMBL.	16784854
Inhibition (functional)	= 21 %	Inhibition of tumor growth in BALB/c nude mouse implanted with DLD1 cells at 50 mg/kg, ip, qd	ChEMBL.	16784854
Inhibition (functional)	= 21 %	Inhibition of tumor growth in BALB/c nude mouse implanted with DLD1 cells at 50 mg/kg, ip, qd	ChEMBL.	16784854
Inhibition (functional)	= 38 %	Inhibition of tumor growth in BALB/c nude mouse implanted with DLD1 cells at 100 mg/kg, ip, qd	ChEMBL.	16784854
Inhibition (functional)	= 38 %	Inhibition of tumor growth in BALB/c nude mouse implanted with DLD1 cells at 100 mg/kg, ip, qd	ChEMBL.	16784854
Inhibition (functional)	= 63 %	Inhibition of tumor growth in BALB/c nude mouse implanted with DLD1 cells at 50 mg/kg, ip, bid	ChEMBL.	16784854
Inhibition (functional)	= 63 %	Inhibition of tumor growth in BALB/c nude mouse implanted with DLD1 cells at 50 mg/kg, ip, bid	ChEMBL.	16784854
Solubility	= 44 uM	Solubility of the compound	ChEMBL.	16784854

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	16784854

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

PubChem: 10311116

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 369080