TDR Targets

Basic information

Technical information

TDR Targets ID: 770221
Name: N,N-dimethyl-4-oxo-4-[3-[4-(trifluoromethyl)b enzoyl]piperidin-1-yl]butanamide
MW: 384.393 | Formula: C19H23F3N2O3
H donors: 0 H acceptors: 3 LogP: 1.81 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N(C)C)CCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
InChi: 1S/C19H23F3N2O3/c1-23(2)16(25)9-10-17(26)24-11-3-4-14(12-24)18(27)13-5-7-15(8-6-13)19(20,21)22/h5-8,14H,3-4,9-12H2,1-2H3
InChiKey: DNNHEARXHBCDKP-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

N,N-dimethyl-4-oxo-4-[3-[4-(trifluoromethyl)benzoyl]-1-piperidyl]butanamide
N,N-dimethyl-4-oxo-4-[3-[oxo-[4-(trifluoromethyl)phenyl]methyl]-1-piperidinyl]butanamide
4-keto-N,N-dimethyl-4-[3-[4-(trifluoromethyl)benzoyl]-1-piperidyl]butyramide
N,N-dimethyl-4-oxo-4-[3-[4-(trifluoromethyl)phenyl]carbonylpiperidin-1-yl]butanamide
MLS001000328
N,N-dimethyl-4-oxo-4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}butanamide
SMR000495488

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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 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
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
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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
Mycobacterium leprae	Probable lipase LipE	0.0043	0.1143	0.3267
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.1143	0.0939
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0078	0.2441	1
Brugia malayi	beta-lactamase family protein	0.0043	0.1143	0.1292
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1143	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1143	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.1143	0.0939
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0225	0.1971
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1143	0.0939
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0225	0.1971
Onchocerca volvulus		0.0236	0.841	1
Onchocerca volvulus		0.0043	0.1143	0.0668
Schistosoma mansoni	thyroid hormone receptor	0.0135	0.4615	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0622	0.0904
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.1143	0.0939
Brugia malayi	beta-lactamase	0.0043	0.1143	0.1292
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.1143	0.2288
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0051	0.1428	0.4744
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0622	0.0904
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.1143	0.0939
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0078	0.2441	1
Brugia malayi	Pre-SET motif family protein	0.003	0.0622	0.0559
Mycobacterium ulcerans	beta-lactamase	0.0043	0.1143	0.4141
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.1143	0.1292
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1587	0.3103
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0051	0.1428	0.2739
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0225	0.1971
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0078	0.2441	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1587	0.3103
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0225	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1143	0.209
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1143	0.1121
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0078	0.2441	0.5047
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1143	0.1292
Plasmodium vivax	SET domain protein, putative	0.003	0.0622	0.0568
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.1143	0.1121
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0125	0.4235	0.9134
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1143	0.0939
Trichomonas vaginalis	esterase, putative	0.0043	0.1143	0.1121
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0581	0.0887
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1143	0.1292
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0225	0.1971
Brugia malayi	Probable ClpP-like protease	0.0078	0.2441	0.3119
Brugia malayi	Pre-SET motif family protein	0.0207	0.7329	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0078	0.2441	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0078	0.2441	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0078	0.2441	0.5
Mycobacterium ulcerans	hypothetical protein	0.0043	0.1143	0.4141
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1143	0.1292
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0051	0.1428	0.123
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1143	0.209
Schistosoma mansoni	hypothetical protein	0.0125	0.4235	0.9134
Mycobacterium tuberculosis	Conserved protein	0.0043	0.1143	0.0939
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0622	0.0904
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0622	0.0568
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.1143	0.0939
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0078	0.2441	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0622	0.0904
Onchocerca volvulus		0.0043	0.1143	0.0668
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0078	0.2441	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1143	0.1121
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0078	0.2441	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.1143	0.3267
Loa Loa (eye worm)	hypothetical protein	0.0078	0.2441	0.3119
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0225	0.1971
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0225	0.1971
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1587	0.1918
Trypanosoma brucei	unspecified product	0.0019	0.0225	0.1971
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1143	0.1292
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.1143	0.3267
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0078	0.2441	1
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.1143	0.0939
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0225	0.1971
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1587	0.3397
Brugia malayi	beta-lactamase family protein	0.0043	0.1143	0.1292
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0125	0.4235	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.1143	0.1292
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0225	0.1971
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1587	0.3103
Loa Loa (eye worm)	hypothetical protein	0.003	0.0622	0.0559
Mycobacterium ulcerans	lipase LipD	0.0043	0.1143	0.4141
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.1143	0.4141
Leishmania major	hypothetical protein, conserved	0.0043	0.1143	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.1143	0.0939
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.1143	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1587	0.1918
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0135	0.4615	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0622	0.0904
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0622	0.0904
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.1143	0.1121
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0225	0.1971
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.1143	0.1121
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0225	0.1971
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0225	0.1971
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0622	0.099
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0225	0.1971
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1587	0.3103
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1143	0.1292
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1587	0.3397
Toxoplasma gondii	ABC1 family protein	0.0043	0.1143	0.3267
Trichomonas vaginalis	set domain proteins, putative	0.0236	0.841	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0078	0.2441	0.5047
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0051	0.1428	0.123
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.1143	0.209
Schistosoma mansoni	thyroid hormone receptor	0.0135	0.4615	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1587	0.3103
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0078	0.2441	1
Onchocerca volvulus		0.0043	0.1143	0.0668
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0225	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0225	0.1971
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0207	0.7329	1
Echinococcus granulosus	peptidase Clp S14 family	0.0051	0.1428	0.2998
Loa Loa (eye worm)	beta-lactamase	0.0043	0.1143	0.1292
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0078	0.2441	0.5526
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1143	0.1292
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.1143	0.4141
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0225	0.1971

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.2387 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)	12.5893 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1416525
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 770221