TDR Targets

Basic information

Technical information

TDR Targets ID: 993879
Name: 1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4 -one
MW: 279.332 | Formula: C15H21NO4
H donors: 0 H acceptors: 1 LogP: 1.13 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(CN2CCC(=O)CC2)cc(c1OC)OC
InChi: 1S/C15H21NO4/c1-18-13-8-11(9-14(19-2)15(13)20-3)10-16-6-4-12(17)5-7-16/h8-9H,4-7,10H2,1-3H3
InChiKey: PYIBHSYPKDAXCF-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

1-[(3,4,5-trimethoxyphenyl)methyl]-4-piperidinone
1-(3,4,5-trimethoxybenzyl)-4-piperidone

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	transcription factor Dp 1	0.0037	0.0057	0.004
Brugia malayi	DnaJ domain containing protein	0.006	0.0353	0.049
Mycobacterium ulcerans	glutaminase	0.0268	0.3083	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0154	0.0126
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0065	0.0414	0.0387
Schistosoma mansoni	hypothetical protein	0.006	0.0353	0.049
Onchocerca volvulus	Matrilysin homolog	0.0077	0.0569	0.3066
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0098	0.0855	0.1188
Echinococcus multilocularis	acetylcholinesterase	0.0582	0.7201	0.7193
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.2525	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0028	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0569	0.079
Echinococcus granulosus	dnaJ subfamily C 6	0.006	0.0353	0.0453
Echinococcus granulosus	carboxylesterase 5A	0.0582	0.7201	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0098	0.0855	0.2707
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0028	0.5
Onchocerca volvulus	Matrilysin homolog	0.017	0.1792	1
Schistosoma mansoni	hypothetical protein	0.0165	0.1728	0.24
Loa Loa (eye worm)	carboxylesterase	0.0098	0.0855	0.1188
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0028	0.0039
Echinococcus multilocularis	transcription factor Dp 1	0.0037	0.0057	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0855	0.1188
Echinococcus multilocularis	mitogen activated protein kinase	0.005	0.0221	0.0193
Brugia malayi	glutaminase DH11.1	0.0268	0.3083	0.4281
Echinococcus granulosus	mitogen activated protein kinase	0.005	0.0221	0.0268
Echinococcus granulosus	acetylcholinesterase	0.0582	0.7201	1
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0278	0.3216	0.4444
Brugia malayi	Matrixin family protein	0.0077	0.0569	0.079
Onchocerca volvulus		0.0098	0.0855	0.4689
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0569	0.079
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0098	0.0855	0.1188
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0201	0.028
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0154	0.0213
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.005	0.0221	0.4982
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.0414	1
Onchocerca volvulus		0.0098	0.0855	0.4689
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.005	0.0221	0.4982
Loa Loa (eye worm)	hypothetical protein	0.0582	0.7201	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.0221	0.4982
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.0414	1
Echinococcus granulosus	acetylcholinesterase	0.0582	0.7201	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0028	0.0039
Schistosoma mansoni	hypothetical protein	0.0165	0.1728	0.24
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0065	0.0414	0.0575
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0028	0.0039
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0098	0.0855	0.0829
Echinococcus granulosus	BC026374 protein S09 family	0.0098	0.0855	0.1153
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0093	0.0788	0.1094
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0154	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0855	0.1188
Loa Loa (eye worm)	matrix metalloproteinase	0.0077	0.0569	0.079
Echinococcus multilocularis	acetylcholinesterase	0.0582	0.7201	0.7193
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.005	0.0221	0.4982
Trypanosoma brucei	protein kinase, putative	0.005	0.0221	0.4982
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0098	0.0855	0.3312
Loa Loa (eye worm)	acetylcholinesterase 1	0.0582	0.7201	1
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0221	0.063
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0582	0.7201	1
Brugia malayi	Carboxylesterase family protein	0.0098	0.0855	0.1188
Loa Loa (eye worm)	glutaminase 2	0.0268	0.3083	0.4281
Onchocerca volvulus		0.0109	0.0989	0.5445
Giardia lamblia	Kinase, CMGC MAPK	0.005	0.0221	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0098	0.0855	0.0829
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0065	0.0414	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0098	0.0855	0.0829
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0098	0.0855	0.1188
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.0221	0.4982
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0788	0.1094
Brugia malayi	MAP kinase sur-1	0.005	0.0221	0.0306
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0221	0.063
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0081	0.0625	0.0868
Loa Loa (eye worm)	glutaminase	0.0268	0.3083	0.4281
Mycobacterium leprae	PROBABLE HYDROLASE	0.0093	0.0788	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0855	0.1188
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0154	0.0213
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0028	0.0039
Onchocerca volvulus	Matrix metalloproteinase homolog	0.017	0.1792	1
Loa Loa (eye worm)	DnaJ domain-containing protein	0.006	0.0353	0.049
Schistosoma mansoni	gliotactin	0.0098	0.0855	0.1188
Echinococcus multilocularis	geminin	0.0165	0.1728	0.1705
Loa Loa (eye worm)	matrixin family protein	0.017	0.1792	0.2488
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0098	0.0855	0.3312
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.005	0.0221	0.4982
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0201	0.028
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0098	0.0855	0.1153
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0077	0.0569	0.079
Loa Loa (eye worm)	carboxylesterase	0.0582	0.7201	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0855	0.1188
Echinococcus multilocularis	mitogen activated protein kinase 3	0.005	0.0221	0.0193
Schistosoma mansoni	glutaminase	0.0268	0.3083	0.4281
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0028	0.0039
Brugia malayi	Hemopexin family protein	0.0109	0.0989	0.1373
Echinococcus multilocularis	dnaJ subfamily C 6	0.006	0.0353	0.0326
Trichomonas vaginalis	glutaminase, putative	0.0268	0.3083	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0154	0.0213
Brugia malayi	Matrixin family protein	0.0077	0.0569	0.079
Mycobacterium ulcerans	hydrolase	0.0093	0.0788	0.2487
Onchocerca volvulus		0.0098	0.0855	0.4689
Loa Loa (eye worm)	carboxylesterase	0.0098	0.0855	0.1188
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.005	0.0221	0.0306
Echinococcus granulosus	neuroligin	0.0098	0.0855	0.1153
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0065	0.0414	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0065	0.0414	0.0575
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0154	0.0213
Trichomonas vaginalis	spcc417.12 protein, putative	0.0098	0.0855	0.2707
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0221	0.063
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0201	0.028
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.005	0.0221	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0028	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0569	0.079
Brugia malayi	Carboxylesterase family protein	0.0582	0.7201	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0154	0.0213
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0278	0.3216	0.3196
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0855	0.1188
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0221	0.063
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0028	0.0039
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0154	0.0126
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0065	0.0414	0.0575
Brugia malayi	Matrixin family protein	0.0185	0.1993	0.2767
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0065	0.0414	0.0538
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0855	0.1188
Brugia malayi	hypothetical protein	0.0098	0.0855	0.1188
Echinococcus granulosus	mitogen activated protein kinase 3	0.005	0.0221	0.0268
Brugia malayi	Matrixin family protein	0.0077	0.0569	0.079
Mycobacterium ulcerans	carboxylesterase, LipT	0.0098	0.0855	0.2707
Echinococcus granulosus	para nitrobenzyl esterase	0.0098	0.0855	0.1153
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0154	0.0175
Onchocerca volvulus		0.0077	0.0569	0.3066
Brugia malayi	Matrixin family protein	0.0077	0.0569	0.079
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0028	0.0039
Brugia malayi	Carboxylesterase family protein	0.0098	0.0855	0.1188
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.005	0.0221	0.4982
Trichomonas vaginalis	protein kinase inhibitor, putative	0.006	0.0353	0.1064
Echinococcus granulosus	geminin	0.0165	0.1728	0.237
Echinococcus multilocularis	neuroligin	0.0098	0.0855	0.0829
Brugia malayi	Carboxylesterase family protein	0.0098	0.0855	0.1188
Onchocerca volvulus		0.0098	0.0855	0.4689
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0201	0.028
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0065	0.0414	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0582	0.7201	0.7193
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0028	0.0039
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0098	0.0855	0.1188
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0028	0.0039
Brugia malayi	Carboxylesterase family protein	0.0098	0.0855	0.1188
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0855	0.1188
Onchocerca volvulus		0.0098	0.0855	0.4689
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0098	0.0855	0.3312
Schistosoma mansoni	hypothetical protein	0.0109	0.0989	0.1373
Schistosoma mansoni	acetylcholinesterase	0.0098	0.0855	0.1188
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0221	0.0306
Loa Loa (eye worm)	matrixin family protein	0.0185	0.1993	0.2767
Brugia malayi	Carboxylesterase family protein	0.0582	0.7201	1
Brugia malayi	beta-lactamase family protein	0.0035	0.0028	0.0039
Schistosoma mansoni	BC026374 protein (S09 family)	0.0098	0.0855	0.1188
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0093	0.0788	0.3042
Loa Loa (eye worm)	hypothetical protein	0.0582	0.7201	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0028	0.0039
Brugia malayi	beta-lactamase	0.0035	0.0028	0.0039

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 100 uM	Antiproliferative activity against human CCRF-CEM cells after 48 hrs by MTT assay	ChEMBL.	18713666

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: CHEMBL491832

Bibliographic References

No literature references available for this target.

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Detailed information for compound 993879