TDR Targets

Basic information

Technical information

TDR Targets ID: 1309701
Name: 3-[1-[(3-propoxyphenyl)methyl]piperidin-2-yl] pyridine hydrochloride
MW: 346.894 | Formula: C20H27ClN2O
H donors: 0 H acceptors: 1 LogP: 4.73 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCOc1cccc(c1)CN1CCCCC1c1cccnc1.Cl
InChi: 1S/C20H26N2O.ClH/c1-2-13-23-19-9-5-7-17(14-19)16-22-12-4-3-10-20(22)18-8-6-11-21-15-18;/h5-9,11,14-15,20H,2-4,10,12-13,16H2,1H3;1H
InChiKey: KTOFJTQQBXIGJK-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

3-[1-[(3-propoxyphenyl)methyl]-2-piperidyl]pyridine hydrochloride
3-[1-[(3-propoxyphenyl)methyl]-2-piperidinyl]pyridine hydrochloride
3-[1-(3-propoxybenzyl)-2-piperidyl]pyridine hydrochloride
MLS000069225
SMR000057525

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	neuropeptide S receptor 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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
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 multilocularis	guanine nucleotide binding protein G(s) subunit	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
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus granulosus	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus multilocularis	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus multilocularis	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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
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
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
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	guanine nucleotide binding protein G(s) subunit	0.0055	0.0904	0.0904
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.025	0.025
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0085	0.0085
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0085	0.0936
Echinococcus multilocularis	neuropeptide s receptor	0.0558	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0085	0.0085
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0234	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0085	0.0302
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0085	0.0085
Schistosoma mansoni	hypothetical protein	0.0041	0.0649	0.7183
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0085	0.0302
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0085	0.0085
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.025	0.025
Entamoeba histolytica	hypothetical protein	0.0036	0.0557	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0234	0.0833
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0085	0.0085
Schistosoma mansoni	ap endonuclease	0.0018	0.0234	0.2586
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0085	0.0085
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0085	0.0936
Schistosoma mansoni	hypothetical protein	0.0019	0.025	0.2762
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0085	0.0085
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0085	0.0302
Entamoeba histolytica	hypothetical protein	0.0036	0.0557	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0085	0.0302
Loa Loa (eye worm)	hypothetical protein	0.001	0.0085	0.0302
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0085	0.0085
Echinococcus multilocularis	neuropeptide receptor A26	0.0558	1	1
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0085	0.0936
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0085	0.0085
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0234	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0085	0.0302
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0085	0.0302
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0904	1
Echinococcus granulosus	GPCR family 2	0.0019	0.025	0.025
Schistosoma mansoni	hypothetical protein	0.0036	0.0557	0.6163
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0085	0.0936
Schistosoma mansoni	coup transcription factor	0.001	0.0085	0.0936
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0085	0.0936
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0234	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0085	0.0936
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0085	0.0085
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0234	0.0234
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0085	0.0302
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0085	0.0302
Schistosoma mansoni	hypothetical protein	0.0019	0.025	0.2762
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0904	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.025	0.025
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0085	0.0936
Brugia malayi	ecdysteroid receptor	0.016	0.2804	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0904	0.0904
Schistosoma mansoni	hypothetical protein	0.0019	0.025	0.2762
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0085	0.0936
Loa Loa (eye worm)	hypothetical protein	0.0019	0.025	0.089
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0085	0.0936
Brugia malayi	steroid hormone receptor	0.001	0.0085	0.0302
Brugia malayi	nuclear receptor NHR-88	0.001	0.0085	0.0302
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0085	0.0085
Loa Loa (eye worm)	hypothetical protein	0.001	0.0085	0.0302
Loa Loa (eye worm)	hypothetical protein	0.016	0.2804	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0234	0.5
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0234	0.0234
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0904	0.3223
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0085	0.0085
Brugia malayi	nuclear hormone receptor	0.001	0.0085	0.0302
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0904	0.0904
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0557	0.6163
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0557	0.0557
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0557	0.0557
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0234	0.5
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0234	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0085	0.0302
Loa Loa (eye worm)	hypothetical protein	0.001	0.0085	0.0302
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0085	0.0302
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.025	0.089
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0085	0.0936
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.025	0.089
Loa Loa (eye worm)	hypothetical protein	0.001	0.0085	0.0302
Schistosoma mansoni	ap endonuclease	0.0018	0.0234	0.2586
Loa Loa (eye worm)	hypothetical protein	0.001	0.0085	0.0302
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0085	0.0085
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0085	0.0302
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0085	0.0302
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0085	0.0936
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0085	0.0302
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0234	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0994	0.3543
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0085	0.0302
Brugia malayi	hypothetical protein	0.0036	0.0557	0.1986
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0085	0.0936
Echinococcus multilocularis	GPCR, family 2	0.0019	0.025	0.025
Onchocerca volvulus	Bile acid receptor homolog	0.016	0.2804	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0994	0.3543
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0085	0.0302
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0085	0.0302
Toxoplasma gondii	exonuclease III APE	0.0018	0.0234	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.025	0.025
Loa Loa (eye worm)	hypothetical protein	0.001	0.0085	0.0302
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0085	0.0302
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0085	0.0302
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.025	0.089
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0085	0.0085
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0994	0.3543
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0085	0.0302
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0234	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.025	0.2762
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0085	0.0085
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0904	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0085	0.0085
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0085	0.0302
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0649	0.2315
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0085	0.0302
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0234	0.0833
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0085	0.0085
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0234	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.0557	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0557	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0085	0.0302
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0085	0.0302
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0904	0.0904
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0904	0.3223
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0085	0.0302
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0085	0.0085
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0234	0.5
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0234	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0085	0.0302
Echinococcus granulosus	neuropeptide receptor A26	0.0558	1	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0234	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0994	0.3543
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0649	0.2315
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0234	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7943 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)	= 5.0119 um	PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (binding)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	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: CHEMBL1429288

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 1309701