TDR Targets

Basic information

Technical information

TDR Targets ID: 412027
Name: (3-fluorophenyl)methyl 4-[(pyrimidin-2-ylamin o)methyl]piperidine-1-carboxylate
MW: 344.383 | Formula: C18H21FN4O2
H donors: 1 H acceptors: 3 LogP: 2.76 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cccc(c1)COC(=O)N1CCC(CC1)CNc1ncccn1
InChi: 1S/C18H21FN4O2/c19-16-4-1-3-15(11-16)13-25-18(24)23-9-5-14(6-10-23)12-22-17-20-7-2-8-21-17/h1-4,7-8,11,14H,5-6,9-10,12-13H2,(H,20,21,22)
InChiKey: URHIENDQMYJNAW-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-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylic acid (3-fluorophenyl)methyl ester
4-[(2-pyrimidylamino)methyl]piperidine-1-carboxylic acid (3-fluorobenzyl) ester
4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylic acid (3-fluorobenzyl) 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
Schistosoma japonicum	ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative	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

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
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0029	0.0029
Brugia malayi	hypothetical protein	0.0258	0.1012	0.1018
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0407	0.1655	0.1666
Echinococcus granulosus	thyroid hormone receptor alpha	0.0149	0.0539	0.3174
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0033	0.0039	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0407	0.1655	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.002	0.012
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0407	0.1655	0.1655
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0091	0.0288	0.174
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0539	0.0542
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0407	0.1655	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0036	0.0049	0.0297
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0539	0.0542
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0407	0.1655	1
Schistosoma mansoni	voltage-gated potassium channel	0.0039	0.0063	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0539	0.0542
Brugia malayi	steroid hormone receptor	0.0407	0.1655	0.1666
Brugia malayi	nuclear hormone receptor family member odr-7	0.0149	0.0539	0.0542
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0407	0.1655	1
Echinococcus multilocularis	nuclear receptor nhr 48	0.0149	0.0539	0.3256
Loa Loa (eye worm)	hypothetical protein	0.0258	0.1012	0.1018
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0539	0.0542
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0258	0.1012	0.1012
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0407	0.1655	0.1666
Brugia malayi	nuclear receptor NHR-67	0.0149	0.0539	0.0542
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0407	0.1655	0.1666
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0539	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0258	0.1012	0.1018
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0407	0.1655	1
Brugia malayi	hypothetical protein	0.0149	0.0539	0.0542
Loa Loa (eye worm)	nuclear hormone receptor	0.0149	0.0539	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0258	0.1012	0.1018
Echinococcus multilocularis	ecdysone induced protein 78C	0.0407	0.1655	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0407	0.1655	1
Onchocerca volvulus		0.0407	0.1655	0.1188
Brugia malayi	ecdysone receptor	0.0149	0.0539	0.0542
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0407	0.1655	0.1666
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0407	0.1655	0.1666
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0407	0.1655	0.1666
Brugia malayi	orphan nuclear receptor NR2E1	0.0149	0.0539	0.0542
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0149	0.0539	0.0542
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.002	0.012
Echinococcus granulosus	ecdysone induced protein 78C	0.0407	0.1655	1
Loa Loa (eye worm)	hypothetical protein	0.0407	0.1655	0.1666
Loa Loa (eye worm)	hypothetical protein	0.0258	0.1012	0.1018
Onchocerca volvulus	Bile acid receptor homolog	0.2325	0.9936	1
Loa Loa (eye worm)	hypothetical protein	0.0407	0.1655	0.1666
Schistosoma mansoni	nuclear receptor nhr-48	0.0149	0.0539	0.0539
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0149	0.0539	0.3256
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0149	0.0539	0.0542
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.002	0.012
Schistosoma mansoni	nuclear hormone receptor	0.0149	0.0539	0.0539
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0149	0.0539	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0407	0.1655	0.1666
Echinococcus granulosus	nuclear receptor nhr 48	0.0149	0.0539	0.3174
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0539	0.0542
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0407	0.1655	0.1666
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0539	0.0542
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0149	0.0539	0.0542
Schistosoma mansoni	nuclear receptor	0.0149	0.0539	0.0539
Echinococcus multilocularis	glutamate receptor 2	0.0029	0.002	0.012
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0407	0.1655	0.1666
Brugia malayi	Nuclear hormone receptor-like 1	0.0258	0.1012	0.1018
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0149	0.0539	0.0539
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0036	0.0049	0.005
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0258	0.1012	0.1012
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0091	0.0288	0.1639
Schistosoma mansoni	thyroid hormone receptor	0.0407	0.1655	0.1655
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0149	0.0539	0.3256
Loa Loa (eye worm)	hypothetical protein	0.0407	0.1655	0.1666
Brugia malayi	Nuclear hormone receptor-like 1	0.0258	0.1012	0.1018
Onchocerca volvulus	Protein ultraspiracle homolog	0.0407	0.1655	0.1188
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0539	0.0542
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0407	0.1655	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0149	0.0539	0.3174
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0407	0.1655	0.1666
Loa Loa (eye worm)	hypothetical protein	0.2325	0.9936	1
Echinococcus granulosus	FTZ F1 alpha	0.0407	0.1655	1
Brugia malayi	nuclear receptor NHR-88	0.0149	0.0539	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0407	0.1655	0.1666
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0407	0.1655	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0149	0.0539	0.3256
Brugia malayi	nuclear receptor RXR	0.0149	0.0539	0.0542
Brugia malayi	nuclear hormone receptor	0.0149	0.0539	0.0542
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0407	0.1655	0.1655
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0407	0.1655	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0407	0.1655	0.1666
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0539	0.0542
Brugia malayi	nuclear hormone receptor	0.0407	0.1655	0.1666
Schistosoma mansoni	nuclear receptor	0.0149	0.0539	0.0539
Loa Loa (eye worm)	hypothetical protein	0.0258	0.1012	0.1018
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0258	0.1012	0.6065
Schistosoma mansoni	glutamate receptor NMDA	0.0091	0.0288	0.0288
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0149	0.0539	0.3256
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0407	0.1655	0.1666
Schistosoma mansoni	RAR-like nuclear receptor	0.0407	0.1655	0.1655
Brugia malayi	hypothetical protein	0.0258	0.1012	0.1018
Schistosoma mansoni	zinc finger protein	0.0149	0.0539	0.0539
Schistosoma mansoni	nuclear hormone receptor	0.0407	0.1655	0.1655
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0258	0.1012	0.1018
Schistosoma mansoni	coup transcription factor	0.0407	0.1655	0.1655
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0029	0.002	0.012
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0407	0.1655	0.1666
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0407	0.1655	0.1666
Schistosoma mansoni	voltage-gated potassium channel	0.0039	0.0063	0.0063
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0407	0.1655	1
Brugia malayi	ecdysteroid receptor	0.2325	0.9936	1
Brugia malayi	conserved hypotetical protein	0.0149	0.0539	0.0542
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0036	0.0049	0.005
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0539	0.0542
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0407	0.1655	0.1655
Brugia malayi	nuclear receptor NHR-88	0.0407	0.1655	0.1666
Brugia malayi	nuclear receptor RXR	0.0258	0.1012	0.1018
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0407	0.1655	0.1666
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0407	0.1655	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0149	0.0539	0.3174
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0036	0.0049	0.018
Schistosoma mansoni	thyroid hormone receptor	0.0407	0.1655	0.1655
Brugia malayi	hypothetical protein	0.0149	0.0539	0.0542
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0407	0.1655	1
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0539	0.0542
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0407	0.1655	0.1666
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0149	0.0539	0.3174
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0407	0.1655	0.1666
Brugia malayi	Steroid receptor seven-up type 2	0.0407	0.1655	0.1666
Schistosoma mansoni	retinoic acid receptor RXR	0.0407	0.1655	0.1655
Loa Loa (eye worm)	hypothetical protein	0.0407	0.1655	0.1666
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0033	0.0039	0.5
Schistosoma mansoni	glutamate receptor NMDA	0.0029	0.002	0.002
Brugia malayi	photoreceptor-specific nuclear receptor	0.0407	0.1655	0.1666
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0539	0.0542
Loa Loa (eye worm)	DR-78	0.0149	0.0539	0.0542
Brugia malayi	Nuclear hormone receptor E75	0.0149	0.0539	0.0542
Echinococcus multilocularis	FTZ F1 alpha	0.0407	0.1655	1
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0539	0.0542
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0407	0.1655	0.1666
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0407	0.1655	0.1655
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0407	0.1655	0.1655
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0407	0.1655	1
Loa Loa (eye worm)	steroid hormone receptor	0.0407	0.1655	0.1666
Brugia malayi	Nuclear hormone receptor-like 1	0.0407	0.1655	0.1666
Loa Loa (eye worm)	hypothetical protein	0.0407	0.1655	0.1666
Brugia malayi	tailless protein	0.0149	0.0539	0.0542
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0258	0.1012	0.6112
Brugia malayi	Nuclear hormone receptor E75	0.0149	0.0539	0.0542
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0407	0.1655	0.1666
Schistosoma mansoni	nuclear hormone receptor	0.0149	0.0539	0.0539
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0407	0.1655	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0407	0.1655	0.1655
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0407	0.1655	0.1655
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0407	0.1655	0.1666
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0149	0.0539	0.3256
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0407	0.1655	0.1666
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0407	0.1655	0.1188
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0149	0.0539	0.3174

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	> 10000 nM	Displacement of [35S]MK499 from hERG potassium channel expressed in HEK293 cells	ChEMBL.	17249648
Activity (binding)	> 10000 nM	Displacement of [35S]MK499 from hERG potassium channel expressed in HEK293 cells	ChEMBL.	17249648
Ki (binding)	= 150 nM	Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells	ChEMBL.	17249648
Ki (binding)	= 150 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: CHEMBL374865
PubChem: 16109392

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 412027