TDR Targets

Basic information

Technical information

TDR Targets ID: 1211800
Name: N-[(3-methoxyphenyl)methyl]-1-pyrazin-2-ylpip eridine-3-carboxamide
MW: 326.393 | Formula: C18H22N4O2
H donors: 1 H acceptors: 3 LogP: 1.47 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)CNC(=O)C1CCCN(C1)c1cnccn1
InChi: 1S/C18H22N4O2/c1-24-16-6-2-4-14(10-16)11-21-18(23)15-5-3-9-22(13-15)17-12-19-7-8-20-17/h2,4,6-8,10,12,15H,3,5,9,11,13H2,1H3,(H,21,23)
InChiKey: PQFQEJOMXRPARS-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-[(3-methoxyphenyl)methyl]-1-pyrazin-2-yl-piperidine-3-carboxamide
N-[(3-methoxyphenyl)methyl]-1-(2-pyrazinyl)-3-piperidinecarboxamide
N-(3-methoxybenzyl)-1-pyrazin-2-yl-nipecotamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0939	0.1176
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0109	0.0026
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0859	0.1065
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.6626	0.8995
Schistosoma mansoni	hypothetical protein	0.0034	0.4337	0.4289
Schistosoma mansoni	hypothetical protein	0.0016	0.1681	0.1611
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0005	0.0167	0.0114
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0859	0.1065
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0525	1
Schistosoma mansoni	cpg binding protein	0.0035	0.4393	0.4346
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0167	0.0114
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0859	0.1065
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0859	0.1065
Onchocerca volvulus		0.001	0.0859	0.1798
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.7357	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0859	0.0781
Brugia malayi	nuclear receptor NHR-88	0.001	0.0859	0.1065
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0859	0.0781
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0167	0.0114
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.4393	0.5925
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0525	1
Trichomonas vaginalis	helicase, putative	0.0008	0.0525	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.7357	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0634	0.0757
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0859	0.1065
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0859	0.1065
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0859	0.1065
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0634	0.0757
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.8867	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0859	0.1065
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0005	0.0167	0.0114
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0859	0.1065
Onchocerca volvulus		0.0035	0.4393	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.1681	0.2196
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0859	0.0781
Echinococcus multilocularis	cpg binding protein	0.0037	0.4678	0.6317
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.7357	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.0859	0.1798
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0859	0.1065
Loa Loa (eye worm)	hypothetical protein	0.005	0.6626	0.8995
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0859	0.1065
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0859	0.1065
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0859	0.1065
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0009	0.0634	0.0757
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.7357	0.7335
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0859	0.1065
Brugia malayi	steroid hormone receptor	0.001	0.0859	0.1065
Loa Loa (eye worm)	hypothetical protein	0.0016	0.1681	0.2196
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0859	0.0781
Echinococcus multilocularis	GPCR, family 2	0.0016	0.1681	0.2196
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0859	0.1065
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0859	0.1065
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0859	0.0781
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0634	0.0555
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0859	0.1065
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0167	0.0114
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0859	0.0781
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0859	0.1065
Schistosoma mansoni	cpg binding protein	0.0037	0.4678	0.4633
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.7357	1
Echinococcus granulosus	cpg binding protein	0.0037	0.4678	0.6317
Loa Loa (eye worm)	hypothetical protein	0.001	0.0859	0.1065
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0859	0.0781
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0859	0.1065
Loa Loa (eye worm)	hypothetical protein	0.001	0.0859	0.1065
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.1681	0.2196
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0859	0.1065
Loa Loa (eye worm)	hypothetical protein	0.001	0.0859	0.1065
Echinococcus granulosus	GPCR family 2	0.0016	0.1681	0.2196
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0005	0.0167	0.0084
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0009	0.0634	0.0757
Schistosoma mansoni	cpg binding protein	0.0037	0.4678	0.4633
Brugia malayi	CXXC zinc finger family protein	0.0035	0.4393	0.5925
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0859	0.0781
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0859	0.1065
Schistosoma mansoni	coup transcription factor	0.001	0.0859	0.0781
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0005	0.0167	0.0114
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0859	0.1065
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.1681	0.2196
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0859	0.1065
Brugia malayi	nuclear hormone receptor	0.001	0.0859	0.1065
Loa Loa (eye worm)	hypothetical protein	0.001	0.0859	0.1065
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.1681	0.2196
Schistosoma mansoni	hypothetical protein	0.0016	0.1681	0.1611
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0859	0.1065
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0859	0.0781
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.7357	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.092	0.1149
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0859	0.0781
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.7357	0.7335
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0167	0.0114
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	1
Schistosoma mansoni	hypothetical protein	0.0016	0.1681	0.1611
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0859	0.1065
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0859	0.0781
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0859	0.1065
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0939	0.1176
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0859	0.1065
Brugia malayi	nuclear receptor RXR	0.0005	0.0167	0.0114
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0859	0.1065
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.4337	0.5848
Brugia malayi	ecdysteroid receptor	0.001	0.0859	0.1065
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.0859	0.1798
Loa Loa (eye worm)	hypothetical protein	0.001	0.0859	0.1065
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0859	0.1065
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0859	0.1065
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0859	0.1065
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0939	0.1176
Schistosoma mansoni	hypothetical protein	0.0016	0.1681	0.1611
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0859	0.1065
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0525	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0859	0.1065
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0859	0.1065
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0167	0.0114
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0859	0.0781
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.6626	0.8995
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0005	0.0167	0.0084
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0859	0.1065
Loa Loa (eye worm)	hypothetical protein	0.001	0.0859	0.1065
Brugia malayi	hypothetical protein	0.0005	0.0167	0.0114
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0859	0.1065
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.1681	0.2196
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.4337	0.5848
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0859	0.1065
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.1681	0.2196
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0859	0.1065
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.0859	0.1798
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.7357	0.7335
Brugia malayi	hypothetical protein	0.0005	0.0167	0.0114
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.7357	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0859	0.1065
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0859	0.1065
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0859	0.1065
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.1681	0.2196
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.6626	0.8995
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0167	0.0114
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0859	0.1065
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0525	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0859	0.1065
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0859	0.1065
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0167	0.0114

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.5481 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	7519.2981 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1324277

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1211800