TDR Targets

Basic information

Technical information

TDR Targets ID: 167443
Name: 1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyrid in-2-ylpiperazine
MW: 319.404 | Formula: C19H21N5
H donors: 1 H acceptors: 2 LogP: 2.45 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc(nc1)N1CCN(CC1)Cc1c[nH]c(n1)c1ccccc1
InChi: 1S/C19H21N5/c1-2-6-16(7-3-1)19-21-14-17(22-19)15-23-10-12-24(13-11-23)18-8-4-5-9-20-18/h1-9,14H,10-13,15H2,(H,21,22)
InChiKey: RGUPPVFDUJOBQL-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-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-(2-pyridyl)piperazine
1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-2-yl-piperazine
Oprea1_493458
IDI1_032223
Maybridge4_001641
1-[(2-phenyl-1H-imidazol-4-yl)methyl]-4-(2-pyridinyl)piperazine
MLS000860403
SMR000458487

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	dopamine receptor D2	Starlite/ChEMBL	References
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	dopamine receptor D4	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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 mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	dopamine receptor D3	400 aa	392 aa	19.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	amine GPCR	0.0009	0.053	0.053
Schistosoma mansoni	hypothetical protein	0.0009	0.053	0.053
Schistosoma mansoni	neuropeptide f receptor 76f	0.0009	0.053	0.053
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0009	0.053	0.053
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0009	0.053	0.053
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0009	0.053	0.053
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.3713	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.053	0.053
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.042	0.5
Schistosoma mansoni	opsin-like receptor	0.0009	0.053	0.053
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.3713	0.5
Schistosoma mansoni	biogenic amine receptor	0.0009	0.053	0.053
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0009	0.053	0.053
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.053	0.053
Loa Loa (eye worm)	hypothetical protein	0.003	0.3713	0.8373
Brugia malayi	CXXC zinc finger family protein	0.0035	0.4331	1
Schistosoma mansoni	hypothetical protein	0.0009	0.053	0.053
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0009	0.053	0.053
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.053	0.053
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.053	0.053
Brugia malayi	hypothetical protein	0.003	0.3713	0.8373
Schistosoma mansoni	cpg binding protein	0.0037	0.4619	0.4619
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0009	0.053	0.053
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0839	0.0813
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0009	0.053	0.053
Schistosoma mansoni	hypothetical protein	0.0009	0.053	0.053
Schistosoma mansoni	neuropeptide receptor	0.0009	0.053	0.053
Schistosoma mansoni	myosin xvIII	0.0009	0.053	0.053
Schistosoma mansoni	adenoreceptor	0.0009	0.053	0.053
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.053	0.053
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.053	0.053
Schistosoma mansoni	opsin-like receptor	0.0009	0.053	0.053
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0009	0.053	0.053
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.042	0.5
Schistosoma mansoni	neuropeptide receptor	0.0009	0.053	0.053
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.3713	0.5
Schistosoma mansoni	amine GPCR	0.0009	0.053	0.053
Schistosoma mansoni	neuropeptide F-like receptor	0.0009	0.053	0.053
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0009	0.053	0.053
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5
Echinococcus granulosus	cpg binding protein	0.0037	0.4619	1
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0009	0.053	0.053
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0009	0.0531	0.0002
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0009	0.053	0.053
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.053	0.053
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.053	0.053
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0819	0.076
Leishmania major	hypothetical protein, conserved	0.003	0.3713	0.5
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0009	0.053	0.053
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5
Schistosoma mansoni	growth hormone secretagogue receptor	0.0009	0.053	0.053
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0531	0.0002
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Schistosoma mansoni	histamine h1 receptor	0.0009	0.053	0.053
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.3713	0.5
Schistosoma mansoni	cpg binding protein	0.0035	0.4331	0.4331
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0014	0.1265	0.1797
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0009	0.0531	0.0002
Schistosoma mansoni	amine GPCR	0.0009	0.053	0.053
Schistosoma mansoni	neuropeptide receptor	0.0009	0.053	0.053
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.8854	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.4331	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Schistosoma mansoni	cpg binding protein	0.0037	0.4619	0.4619
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0009	0.053	0.053
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Schistosoma mansoni	hypothetical protein	0.0014	0.1265	0.1265
Schistosoma mansoni	amine GPCR	0.0009	0.053	0.053
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0531	0.0002
Trichomonas vaginalis	helicase, putative	0.0008	0.042	0.5
Onchocerca volvulus		0.0035	0.4331	1
Schistosoma mansoni	neuropeptide F-like receptor	0.0009	0.053	0.053
Echinococcus multilocularis	cpg binding protein	0.0037	0.4619	1
Schistosoma mansoni	neuropeptide receptor	0.0009	0.053	0.053
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.042	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0009	0.053	0.053
Schistosoma mansoni	opsin-like receptor	0.0009	0.053	0.053
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0531	0.0531
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.042	0.5
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0014	0.1265	0.1797
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0839	0.0755
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0009	0.053	0.053
Schistosoma mansoni	biogenic amine receptor	0.0009	0.053	0.053
Schistosoma mansoni	biogenic amine receptor	0.0009	0.053	0.053
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0009	0.053	0.053
Brugia malayi	hypothetical protein	0.002	0.214	0.4235
Schistosoma mansoni	amine GPCR	0.0009	0.053	0.053
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0839	0.0755
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0009	0.053	0.053
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.3713	0.5
Schistosoma mansoni	hypothetical protein	0.0009	0.053	0.053
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.3713	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 8.5 nM	Binding affinity on human Dopamine receptor D4 expressed in CHO cells using radioligand [3H]-YM 09151	ChEMBL.	9016321
Ki (binding)	= 8.5 nM	Binding affinity on human Dopamine receptor D4 expressed in CHO cells using radioligand [3H]-YM 09151	ChEMBL.	9016321
Ki (binding)	= 1530 nM	Binding affinity on human Dopamine receptor D3 expressed in CHO cells using radioligand [3H]-YM 09151	ChEMBL.	9016321
Ki (binding)	= 1530 nM	Binding affinity on human Dopamine receptor D3 expressed in CHO cells using radioligand [3H]-YM 09151	ChEMBL.	9016321
Ki (binding)	= 2190 nM	Binding affinity on human Dopamine receptor D2 expressed in CHO cells using radioligand [3H]-YM 09151	ChEMBL.	9016321
Ki (binding)	= 2190 nM	Binding affinity on human Dopamine receptor D2 expressed in CHO cells using radioligand [3H]-YM 09151	ChEMBL.	9016321
Potency (functional)	0.8913 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 1.5849 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)	37.933 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	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: CHEMBL99967
PubChem: 2812861

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 167443