TDR Targets

Basic information

Technical information

TDR Targets ID: 1436821
Name: N'-butyl-N-(4-methylphenyl)piperidine-1,4-dic arboxamide
MW: 317.426 | Formula: C18H27N3O2
H donors: 2 H acceptors: 2 LogP: 2.5 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCCNC(=O)C1CCN(CC1)C(=O)Nc1ccc(cc1)C
InChi: 1S/C18H27N3O2/c1-3-4-11-19-17(22)15-9-12-21(13-10-15)18(23)20-16-7-5-14(2)6-8-16/h5-8,15H,3-4,9-13H2,1-2H3,(H,19,22)(H,20,23)
InChiKey: JIXKQENFGMULCP-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

ZINC04965440
ASN 06573205
Piperidine-1,4-dicarboxylic acid 4-butylamide 1-p-tolylamide
MLS000122075
SMR000119461

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references
Human immunodeficiency virus 1	Aberrant vpr protein	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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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	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
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 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
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0113	0.0793	0.0793
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0793	0.0793
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0793	0.0793
Echinococcus granulosus	ecdysone induced protein 78C	0.0113	0.0793	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0113	0.0793	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0793	0.0793
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0113	0.0793	0.0793
Brugia malayi	beta-lactamase family protein	0.0043	0.0126	0.0126
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.024	0.1703
Trichomonas vaginalis	esterase, putative	0.0043	0.0126	0.5
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0793	0.0793
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0113	0.0793	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0113	0.0793	0.0793
Echinococcus multilocularis	FTZ F1 alpha	0.0113	0.0793	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0113	0.0793	0.0793
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0126	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0113	0.0793	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0793	0.0793
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0113	0.0793	0.0793
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0113	0.0793	1
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0126	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0113	0.0793	0.0793
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0793	0.0793
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0507	0.0507
Leishmania major	hypothetical protein, conserved	0.0043	0.0126	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0113	0.0793	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0126	0.0126
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0113	0.0793	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0507	0.0507
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0113	0.0793	1
Schistosoma mansoni	thyroid hormone receptor	0.0113	0.0793	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0113	0.0793	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.024	0.024
Brugia malayi	Nuclear hormone receptor-like 1	0.0083	0.0507	0.0507
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0113	0.0793	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0126	0.5
Brugia malayi	nuclear receptor RXR	0.0083	0.0507	0.0507
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0083	0.0507	0.5711
Onchocerca volvulus	Protein ultraspiracle homolog	0.0113	0.0793	0.0676
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0113	0.0793	1
Brugia malayi	nuclear receptor NHR-88	0.0113	0.0793	0.0793
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.024	0.1703
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0113	0.0793	0.0793
Toxoplasma gondii	ABC1 family protein	0.0043	0.0126	1
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0126	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0126	0.0126
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0113	0.0793	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.2391	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0793	0.0793
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0113	0.0793	0.0793
Schistosoma mansoni	thyroid hormone receptor	0.0113	0.0793	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0126	0.0126
Brugia malayi	nuclear hormone receptor	0.0113	0.0793	0.0793
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0113	0.0793	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0126	0.0126
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0126	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0113	0.0793	0.0793
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0113	0.0793	0.0793
Onchocerca volvulus		0.0113	0.0793	0.0676
Echinococcus granulosus	FTZ F1 alpha	0.0113	0.0793	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0126	0.0126
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0113	0.0793	0.0793
Schistosoma mansoni	nuclear hormone receptor	0.0113	0.0793	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0083	0.0507	0.0507
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0126	1
Loa Loa (eye worm)	hypothetical protein	0.1065	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0113	0.0793	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0113	0.0793	0.0793
Mycobacterium ulcerans	lipase LipD	0.0043	0.0126	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0113	0.0793	0.0793
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0113	0.0793	1
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0126	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0126	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0126	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0113	0.0793	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.024	0.1703
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.024	0.1703
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0126	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0126	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0126	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.024	0.1703
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0113	0.0793	0.0676
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0083	0.0507	0.5711
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0113	0.0793	1
Onchocerca volvulus	Bile acid receptor homolog	0.1065	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0113	0.0793	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0113	0.0793	0.0793
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0083	0.0507	0.0507
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0113	0.0793	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0113	0.0793	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.024	0.024
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0507	0.0507
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0083	0.0507	0.5711
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0113	0.0793	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0126	0.0126
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0113	0.0793	0.0793
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.024	0.1703
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.024	0.1703
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0126	0.0126
Brugia malayi	Nuclear hormone receptor-like 1	0.0113	0.0793	0.0793
Brugia malayi	steroid hormone receptor	0.0113	0.0793	0.0793
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0126	1
Schistosoma mansoni	coup transcription factor	0.0113	0.0793	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0113	0.0793	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0126	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0113	0.0793	0.0793
Brugia malayi	hypothetical protein	0.0083	0.0507	0.0507
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0113	0.0793	0.0793
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0113	0.0793	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0126	0.0126
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0113	0.0793	1
Brugia malayi	Steroid receptor seven-up type 2	0.0113	0.0793	0.0793
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0113	0.0793	0.0793
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0507	0.0507
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0113	0.0793	0.0793
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0113	0.0793	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0507	0.0507
Brugia malayi	beta-lactamase	0.0043	0.0126	0.0126
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0126	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0113	0.0793	0.0793
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0113	0.0793	0.0793
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0126	0.0126
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0113	0.0793	0.0793
Brugia malayi	hypothetical protein	0.0083	0.0507	0.0507
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0083	0.0507	0.5711
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0126	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.9811 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)	4.4668 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 7.9433 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

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: CHEMBL1603159

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 1436821