TDR Targets

Basic information

Technical information

TDR Targets ID: 1184483
Name: tert-butyl 4-(methyl-(phenylmethyl)carbamoyl) -4-prop-2-enylpiperidine-1-carboxylate
MW: 372.501 | Formula: C22H32N2O3
H donors: 0 H acceptors: 2 LogP: 3.49 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: C=CCC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)C
InChi: 1S/C22H32N2O3/c1-6-12-22(19(25)23(5)17-18-10-8-7-9-11-18)13-15-24(16-14-22)20(26)27-21(2,3)4/h6-11H,1,12-17H2,2-5H3
InChiKey: BAYYTJGNNNGTMC-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

tert-butyl 4-allyl-4-(methyl-(phenylmethyl)carbamoyl)piperidine-1-carboxylate
4-allyl-4-[(methyl-(phenylmethyl)amino)-oxomethyl]-1-piperidinecarboxylic acid tert-butyl ester
4-allyl-4-(benzyl-methyl-carbamoyl)piperidine-1-carboxylic acid tert-butyl ester
tert-butyl 4-(methyl-(phenylmethyl)carbamoyl)-4-prop-2-enyl-piperidine-1-carboxylate

Targets

Known targets for this compound

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

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
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0315	0.4672	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0147	0.1972	0.1972
Schistosoma mansoni	cellular tumor antigen P53	0.0057	0.0511	0.1053
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.0583	0.1824
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0147	0.1972	0.1766
Schistosoma mansoni	tar DNA-binding protein	0.014	0.1857	0.6486
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.0583	0.1344
Entamoeba histolytica	hypothetical protein	0.0114	0.1432	0.2673
Schistosoma mansoni	tar DNA-binding protein	0.014	0.1857	0.6486
Brugia malayi	hypothetical protein	0.0114	0.1432	0.1432
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0261	0.0261
Schistosoma mansoni	hypothetical protein	0.0194	0.2728	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0315	0.4672	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0583	0.2809
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0053	0.0445	0.0445
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0154	0.2077	1
Brugia malayi	exodeoxyribonuclease III family protein	0.004	0.025	0.025
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0315	0.4672	1
Echinococcus multilocularis	tar DNA binding protein	0.014	0.1857	0.1648
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0261	0.0261
Schistosoma mansoni	tar DNA-binding protein	0.014	0.1857	0.6486
Loa Loa (eye worm)	hypothetical protein	0.0257	0.3751	0.3751
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.014	0.1857	0.1857
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0583	0.2809
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0569	0.0569
Loa Loa (eye worm)	TAR-binding protein	0.014	0.1857	0.1857
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0315	0.4672	1
Schistosoma mansoni	hypothetical protein	0.0114	0.1432	0.4771
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.0583	0.0342
Schistosoma mansoni	tar DNA-binding protein	0.014	0.1857	0.6486
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.0583	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.0583	0.0342
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0315	0.4672	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0147	0.1972	0.6949
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0147	0.1972	0.6949
Schistosoma mansoni	survival motor neuron protein	0.0053	0.0445	0.0784
Schistosoma mansoni	hypothetical protein	0.0194	0.2728	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0147	0.1972	0.1766
Loa Loa (eye worm)	hypothetical protein	0.006	0.0569	0.0569
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0569	0.0569
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0147	0.1972	0.1972
Brugia malayi	Cytochrome P450 family protein	0.0057	0.0516	0.0516
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0315	0.4672	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0057	0.0516	0.0516
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0511	0.0511
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0315	0.4672	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0257	0.3751	0.359
Schistosoma mansoni	transcription factor LCR-F1	0.0114	0.1432	0.4771
Onchocerca volvulus		0.0057	0.0511	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.0583	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0247	0.3589	0.3589
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0154	0.2077	0.5
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.004	0.025	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.004	0.025	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0315	0.4672	1
Brugia malayi	RNA binding protein	0.014	0.1857	0.1857
Echinococcus granulosus	geminin	0.0194	0.2728	0.2541
Entamoeba histolytica	hypothetical protein	0.0114	0.1432	0.2673
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0154	0.2077	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.004	0.025	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0583	0.2809
Echinococcus multilocularis	tumor protein p63	0.0387	0.584	0.5733
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0569	0.0569
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0147	0.1972	0.1766
Echinococcus multilocularis	geminin	0.0194	0.2728	0.2541
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0147	0.1972	0.6949
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0147	0.1972	0.1766
Brugia malayi	hypothetical protein	0.0257	0.3751	0.3751
Loa Loa (eye worm)	RNA binding protein	0.014	0.1857	0.1857
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0315	0.4672	1
Schistosoma mansoni	hypothetical protein	0.0053	0.0445	0.0784
Entamoeba histolytica	hypothetical protein	0.0114	0.1432	0.2673
Schistosoma mansoni	hypothetical protein	0.0041	0.0261	0.0045
Loa Loa (eye worm)	transcription factor SMAD2	0.0247	0.3589	0.3589
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0114	0.1432	0.1212
Brugia malayi	MH2 domain containing protein	0.0247	0.3589	0.3589
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.004	0.025	0.1205
Brugia malayi	RNA recognition motif domain containing protein	0.014	0.1857	0.1857
Echinococcus granulosus	tar DNA binding protein	0.014	0.1857	0.1648
Entamoeba histolytica	hypothetical protein	0.0114	0.1432	0.2673
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.004	0.025	0.429
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.0583	0.1344
Schistosoma mansoni	tar DNA-binding protein	0.014	0.1857	0.6486
Brugia malayi	TAR-binding protein	0.014	0.1857	0.1857
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.004	0.025	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.004	0.025	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.0257	0.3751	0.359
Treponema pallidum	fructose-bisphosphate aldolase	0.0315	0.4672	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0114	0.1432	0.1212
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0315	0.4672	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.004	0.025	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.004	0.025	0.025
Echinococcus granulosus	tumor protein p63	0.0387	0.584	0.5733
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0315	0.4672	1

Activities

Activity type	Activity value	Assay description	Source	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)	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)	79.4328 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1874510

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 1184483