TDR Targets

Basic information

Technical information

TDR Targets ID: 412109
Name: (4-propan-2-ylphenyl)methyl 4-[(pyrimidin-2-y lamino)methyl]piperidine-1-carboxylate
MW: 368.473 | Formula: C21H28N4O2
H donors: 1 H acceptors: 3 LogP: 3.79 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CC(c1ccc(cc1)COC(=O)N1CCC(CC1)CNc1ncccn1)C
InChi: 1S/C21H28N4O2/c1-16(2)19-6-4-18(5-7-19)15-27-21(26)25-12-8-17(9-13-25)14-24-20-22-10-3-11-23-20/h3-7,10-11,16-17H,8-9,12-15H2,1-2H3,(H,22,23,24)
InChiKey: NGWMXPZOCKINOT-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-isopropylphenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylic acid (4-isopropylphenyl)methyl ester
4-[(2-pyrimidylamino)methyl]piperidine-1-carboxylic acid (4-isopropylbenzyl) ester
4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid (4-isopropylbenzyl) ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glutamate receptor, ionotropic, N-methyl D-aspartate 2B	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	glutamate receptor NMDA	Get druggable targets OG5_129290	All targets in OG5_129290
Echinococcus granulosus	glutamate NMDA receptor subunit	Get druggable targets OG5_129290	All targets in OG5_129290
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	Get druggable targets OG5_129290	All targets in OG5_129290
Schistosoma japonicum	ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative	Get druggable targets OG5_129290	All targets in OG5_129290

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
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.0035	0.0989
Schistosoma mansoni	hypothetical protein	0.4905	0.8697	1
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0042	0.0045	0.0356
Schistosoma mansoni	kinesin eg-5	0.0732	0.1274	0.1464
Schistosoma mansoni	microtubule-associated protein tau	0.0746	0.1298	0.1493
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.004	0.004
Loa Loa (eye worm)	glutamate receptor 2	0.0024	0.0014	0.0108
Echinococcus granulosus	neuropeptide s receptor	0.05	0.086	0.086
Loa Loa (eye worm)	MH2 domain-containing protein	0.0129	0.02	0.1573
Plasmodium vivax	kinesin-5	0.0732	0.1274	1
Echinococcus multilocularis	neuropeptide receptor A26	0.05	0.086	0.086
Brugia malayi	hypothetical protein	0.0027	0.0019	0.015
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0047	0.0054	0.0054
Echinococcus multilocularis	glutamate receptor 2	0.0024	0.0014	0.0014
Entamoeba histolytica	hypothetical protein	0.0039	0.004	0.0052
Brugia malayi	Matrixin family protein	0.0083	0.0119	0.0935
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0019	0.015
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0029	0.0022	0.0022
Echinococcus granulosus	microtubule associated protein 2	0.0746	0.1298	0.1298
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0091	0.0132	0.0132
Schistosoma mansoni	hypothetical protein	0.0049	0.0058	0.0066
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0035	0.0033	1
Schistosoma mansoni	hypothetical protein	0.0183	0.0297	0.0341
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0091	0.0132	0.0132
Brugia malayi	Matrixin family protein	0.0035	0.0032	0.0251
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0877	0.1531	0.1531
Schistosoma mansoni	glutamate receptor kainate	0.0024	0.0014	0.0016
Schistosoma mansoni	voltage-gated potassium channel	0.0051	0.0061	0.007
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0032	0.0251
Schistosoma mansoni	hypothetical protein	0.0039	0.004	0.0046
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0036	0.0035	0.0274
Brugia malayi	Matrixin family protein	0.0035	0.0032	0.0251
Loa Loa (eye worm)	transcription factor SMAD2	0.0129	0.02	0.1573
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0047	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0032	0.0251
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0201	0.0328	1
Echinococcus multilocularis	expressed protein	0.0036	0.0035	0.0035
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0022	0.0022
Onchocerca volvulus	Matrilysin homolog	0.0077	0.0107	0.2526
Schistosoma mansoni	glutamate receptor kainate	0.0024	0.0014	0.0016
Echinococcus multilocularis	neuropeptide s receptor	0.05	0.086	0.086
Toxoplasma gondii	peptidylprolyl isomerase	0.0035	0.0033	0.0114
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0022	0.0022
Entamoeba histolytica	kinesin, putative	0.0732	0.1274	1
Brugia malayi	hypothetical protein	0.0163	0.0261	0.2052
Echinococcus multilocularis	glutamate receptor 2	0.0029	0.0022	0.0022
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0044	0.0049	1
Schistosoma mansoni	glutamate receptor NMDA	0.0029	0.0022	0.0025
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0047	0.0054	0.0421
Echinococcus granulosus	neuropeptide receptor A26	0.05	0.086	0.086
Toxoplasma gondii	kinesin motor domain-containing protein	0.0732	0.1274	1
Echinococcus granulosus	glutamate receptor 2	0.0029	0.0022	0.0022
Echinococcus multilocularis	geminin	0.0183	0.0297	0.0297
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0047	0.0054	0.0421
Mycobacterium ulcerans	hydrolase	0.0042	0.0045	0.5
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0036	0.0035	0.0274
Brugia malayi	Matrixin family protein	0.0035	0.0032	0.0251
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0125	0.0194	0.0194
Schistosoma mansoni	glutamate receptor AMPA	0.0024	0.0014	0.0016
Brugia malayi	Glutamate receptor 1 precursor	0.0024	0.0014	0.0108
Echinococcus multilocularis	microtubule associated protein 2	0.0746	0.1298	0.1298
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0035	0.0033	1
Entamoeba histolytica	hypothetical protein	0.0039	0.004	0.0052
Entamoeba histolytica	hypothetical protein	0.0039	0.004	0.0052
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0022	0.0022
Loa Loa (eye worm)	matrixin family protein	0.0077	0.0107	0.0838
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0042	0.0045	0.5
Brugia malayi	Kinesin motor domain containing protein	0.0732	0.1274	1
Brugia malayi	hypothetical protein	0.0039	0.004	0.0313
Schistosoma mansoni	ATP-binding cassette transporter	0.0024	0.0014	0.0016
Echinococcus granulosus	geminin	0.0183	0.0297	0.0297
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0036	0.0284
Onchocerca volvulus		0.0049	0.0058	0.0867
Giardia lamblia	Kinesin-5	0.0732	0.1274	0.5
Brugia malayi	N-terminal motif family protein	0.0201	0.0328	0.2575
Brugia malayi	Hemopexin family protein	0.0049	0.0058	0.0453
Echinococcus granulosus	glutamate receptor 2	0.002	0.0006	0.0006
Entamoeba histolytica	hypothetical protein	0.0039	0.004	0.0052
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.004	0.004
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0035	0.0032	0.0037
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0044	0.0049	1
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0082	0.0116	0.0134
Schistosoma mansoni	hypothetical protein	0.0183	0.0297	0.0341
Loa Loa (eye worm)	matrix metalloproteinase	0.0035	0.0032	0.0251
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0328	0.2575
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0261	0.2052
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0077	0.0107	0.2526
Mycobacterium leprae	PROBABLE HYDROLASE	0.0042	0.0045	0.5
Brugia malayi	Glutamate receptor 2 precursor	0.0024	0.0014	0.0108
Loa Loa (eye worm)	matrixin family protein	0.0083	0.0119	0.0935
Echinococcus multilocularis	kinesin family 1	0.5638	1	1
Echinococcus multilocularis	glutamate receptor 2	0.002	0.0006	0.0006
Brugia malayi	MH2 domain containing protein	0.0129	0.02	0.1573
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0035	0.0033	1
Brugia malayi	hypothetical protein	0.0018	0.0002	0.0015
Schistosoma mansoni	glutamate receptor AMPA	0.0024	0.0014	0.0016
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0356
Echinococcus granulosus	expressed protein	0.0036	0.0035	0.0035
Trichomonas vaginalis	rotamase, putative	0.0036	0.0035	0.0989
Schistosoma mansoni	voltage-gated potassium channel	0.0051	0.0061	0.007
Onchocerca volvulus		0.0163	0.0261	0.775
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0732	0.1274	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0022	0.0022
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0029	0.0022	0.0022
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0035	0.0033	1
Schistosoma mansoni	rotamase	0.0036	0.0035	0.004
Loa Loa (eye worm)	glutamate receptor 1	0.0024	0.0014	0.0108
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0125	0.0194	0.0194
Schistosoma mansoni	glutamate receptor NMDA	0.0091	0.0132	0.0152
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.004	0.0046
Brugia malayi	Matrixin family protein	0.0035	0.0032	0.0251
Schistosoma mansoni	glutamate receptor kainate	0.0024	0.0014	0.0016
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0022	0.0022
Plasmodium falciparum	kinesin-5	0.0732	0.1274	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0032	0.0251

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 5800 nM	Displacement of [35S]MK499 from hERG potassium channel expressed in HEK293 cells	ChEMBL.	17249648
Activity (binding)	= 5800 nM	Displacement of [35S]MK499 from hERG potassium channel expressed in HEK293 cells	ChEMBL.	17249648
Ki (binding)	= 7.8 nM	Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells	ChEMBL.	17249648
Ki (binding)	= 7.8 nM	Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells	ChEMBL.	17249648

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: CHEMBL386184
PubChem: 16109395

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 412109