TDR Targets

Basic information

Technical information

TDR Targets ID: 1081227
Name: 1-[[3-(4-piperidin-1-ylbut-1-ynyl)phenyl]meth yl]piperidine-4-carboxamide
MW: 353.501 | Formula: C22H31N3O
H donors: 1 H acceptors: 1 LogP: 2.66 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: NC(=O)C1CCN(CC1)Cc1cccc(c1)C#CCCN1CCCCC1
InChi: 1S/C22H31N3O/c23-22(26)21-10-15-25(16-11-21)18-20-9-6-8-19(17-20)7-2-5-14-24-12-3-1-4-13-24/h6,8-9,17,21H,1,3-5,10-16,18H2,(H2,23,26)
InChiKey: MEMJPSSYGARVOB-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-[[3-[4-(1-piperidyl)but-1-ynyl]phenyl]methyl]piperidine-4-carboxamide
1-[[3-[4-(1-piperidyl)but-1-ynyl]phenyl]methyl]-4-piperidinecarboxamide
1-[3-(4-piperidinobut-1-ynyl)benzyl]isonipecotamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	histamine receptor H3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0043	0.0043
Echinococcus multilocularis	lamin dm0	0.003	0.0609	0.0609
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0043	0.0043
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0899	0.0899
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0043	0.0043
Brugia malayi	TAR-binding protein	0.013	0.352	0.4977
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0067	0.1695	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.1695	0.1695
Schistosoma mansoni	hypothetical protein	0.0352	1	1
Schistosoma mansoni	lamin	0.003	0.0609	0.0609
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0248	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0043	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0248	0.0351
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0043	0.0043
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.013	0.352	0.4977
Loa Loa (eye worm)	RNA binding protein	0.013	0.352	0.4977
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0043	0.0061
Loa Loa (eye worm)	hypothetical protein	0.001	0.0043	0.0061
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0043	0.0061
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0014	0.016	0.016
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0144	0.0203
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0043	0.0043
Echinococcus multilocularis	geminin	0.0352	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0043	0.0061
Loa Loa (eye worm)	hypothetical protein	0.001	0.0043	0.0061
Schistosoma mansoni	hypothetical protein	0.0352	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0043	0.0043
Echinococcus multilocularis	musashi	0.003	0.0609	0.0609
Loa Loa (eye worm)	hypothetical protein	0.0014	0.016	0.0226
Entamoeba histolytica	hypothetical protein	0.004	0.0899	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0248	0.0351
Echinococcus multilocularis	tar DNA binding protein	0.013	0.352	0.352
Loa Loa (eye worm)	MH2 domain-containing protein	0.0131	0.3547	0.5015
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0043	0.0043
Onchocerca volvulus		0.003	0.0609	0.4741
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0248	0.0351
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0043	0.0043
Echinococcus granulosus	lamin dm0	0.003	0.0609	0.0609
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0043	0.0061
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0043	0.0061
Loa Loa (eye worm)	TAR-binding protein	0.013	0.352	0.4977
Echinococcus multilocularis	survival motor neuron protein 1	0.0252	0.7072	0.7072
Brugia malayi	ecdysteroid receptor	0.001	0.0043	0.0061
Schistosoma mansoni	tar DNA-binding protein	0.013	0.352	0.352
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0248	0.0351
Echinococcus multilocularis	lamin	0.003	0.0609	0.0609
Entamoeba histolytica	hypothetical protein	0.004	0.0899	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0043	0.0061
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0043	0.0061
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0043	0.0043
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0043	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0023	0.042	0.0594
Onchocerca volvulus		0.0051	0.1236	1
Loa Loa (eye worm)	intermediate filament protein	0.003	0.0609	0.0861
Loa Loa (eye worm)	hypothetical protein	0.001	0.0043	0.0061
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0067	0.1695	0.1695
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0014	0.016	0.016
Loa Loa (eye worm)	hypothetical protein	0.001	0.0043	0.0061
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0043	0.0043
Echinococcus granulosus	intermediate filament protein	0.003	0.0609	0.0609
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.042	0.5
Brugia malayi	RNA binding protein	0.013	0.352	0.4977
Loa Loa (eye worm)	hypothetical protein	0.001	0.0043	0.0061
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0043	0.0061
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.042	0.1187
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.042	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0043	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0144	0.0203
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.042	0.1187
Brugia malayi	steroid hormone receptor	0.001	0.0043	0.0061
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0067	0.1695	1
Brugia malayi	nuclear receptor NHR-88	0.001	0.0043	0.0061
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0023	0.042	0.0594
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.0609	0.0861
Brugia malayi	MH2 domain containing protein	0.0131	0.3547	0.5015
Schistosoma mansoni	tar DNA-binding protein	0.013	0.352	0.352
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.042	0.0594
Schistosoma mansoni	tar DNA-binding protein	0.013	0.352	0.352
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0043	0.0061
Schistosoma mansoni	lamin	0.003	0.0609	0.0609
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.042	0.1187
Loa Loa (eye worm)	hypothetical protein	0.001	0.0043	0.0061
Onchocerca volvulus		0.0023	0.042	0.3162
Schistosoma mansoni	survival motor neuron protein	0.0051	0.1236	0.1236
Schistosoma mansoni	coup transcription factor	0.001	0.0043	0.0043
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0043	0.0043
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0043	0.0043
Echinococcus granulosus	tar DNA binding protein	0.013	0.352	0.352
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0043	0.0061
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.042	0.0594
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0067	0.1695	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0067	0.1695	0.1695
Onchocerca volvulus		0.003	0.0609	0.4741
Loa Loa (eye worm)	hypothetical protein	0.0252	0.7072	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0043	0.0061
Entamoeba histolytica	hypothetical protein	0.004	0.0899	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0248	0.0188
Schistosoma mansoni	aldehyde dehydrogenase	0.0067	0.1695	0.1695
Loa Loa (eye worm)	hypothetical protein	0.0023	0.042	0.0594
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0043	0.0061
Brugia malayi	hypothetical protein	0.0252	0.7072	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0043	0.0061
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0248	0.5
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.001	0.0043	0.0061
Schistosoma mansoni	hypothetical protein	0.004	0.0899	0.0899
Loa Loa (eye worm)	hypothetical protein	0.001	0.0043	0.0061
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0206	0.0291
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0043	0.0061
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0043	0.0061
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0043	0.0043
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.0899	0.0899
Entamoeba histolytica	hypothetical protein	0.004	0.0899	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0016	0.0206	0.0291
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0043	0.0043
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.0609	0.0861
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0248	0.0351
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0043	0.0061
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.0899	0.0899
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0067	0.1695	1
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0043	0.0061
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0043	0.0043
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0043	0.0043
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.042	0.1187
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.042	0.1353
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0248	0.5
Toxoplasma gondii	aldehyde dehydrogenase	0.0067	0.1695	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0593	0.0838
Brugia malayi	intermediate filament protein	0.003	0.0609	0.0861
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0043	0.0061
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0043	0.0043
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0043	0.0061
Echinococcus granulosus	lamin	0.003	0.0609	0.0609
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0043	0.0043
Brugia malayi	RNA recognition motif domain containing protein	0.013	0.352	0.4977
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.042	0.1187
Mycobacterium ulcerans	hypothetical protein	0.0023	0.042	0.1187
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0043	0.0043
Echinococcus granulosus	survival motor neuron protein 1	0.0252	0.7072	0.7072
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0043	0.0043
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0043	0.0043
Loa Loa (eye worm)	transcription factor SMAD2	0.0131	0.3547	0.5015
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.042	0.1187
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.1236	0.1748
Schistosoma mansoni	tar DNA-binding protein	0.013	0.352	0.352
Brugia malayi	nuclear hormone receptor	0.001	0.0043	0.0061
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.042	0.1187
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0067	0.1695	1
Schistosoma mansoni	hypothetical protein	0.0051	0.1236	0.1236
Schistosoma mansoni	tar DNA-binding protein	0.013	0.352	0.352
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0043	0.0043
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0043	0.0043
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0043	0.0043
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.003	0.0609	0.0861
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.042	0.1353
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0043	0.0061
Schistosoma mansoni	intermediate filament proteins	0.003	0.0609	0.0609
Brugia malayi	hypothetical protein	0.004	0.0899	0.1271
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.042	0.0594
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0043	0.0061

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 9.26	Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells	ChEMBL.	19524331

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: CHEMBL582977

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 1081227