TDR Targets

Basic information

Technical information

TDR Targets ID: 370372
Name: (2R)-N-(piperidin-2-ylmethyl)-1-[(2S)-1-(3,3, 3-triphenylpropanoyl)pyrrolidine-2-carbonyl]p yrrolidine-2-carboxamide; 2,2,2-trifluoroacet ic acid
MW: 706.794 | Formula: C39H45F3N4O5
H donors: 3 H acceptors: 5 LogP: 3.76 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.O=C([C@@H]1CCCN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC[C@@H]1C(=O)NCC1CCCCN1
InChi: 1S/C37H44N4O3.C2HF3O2/c42-34(26-37(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30)40-24-13-22-33(40)36(44)41-25-12-21-32(41)35(43)39-27-31-20-10-11-23-38-31;3-2(4,5)1(6)7/h1-9,14-19,31-33,38H,10-13,20-27H2,(H,39,43);(H,6,7)/t31?,32-,33+;/m1./s1
InChiKey: XEWJCQCEESQMLA-DHSPPMNLSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

(2R)-N-(2-piperidylmethyl)-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide; 2,2,2-trifluoroacetic acid
(2R)-1-[oxo-[(2S)-1-(1-oxo-3,3,3-triphenylpropyl)-2-pyrrolidinyl]methyl]-N-(2-piperidinylmethyl)-2-pyrrolidinecarboxamide; 2,2,2-trifluoroacetic acid
(2R)-N-(piperidin-2-ylmethyl)-1-[(2S)-1-(3,3,3-triphenylpropanoyl)pyrrolidin-2-yl]carbonyl-pyrrolidine-2-carboxamide; 2,2,2-trifluoroethanoic acid
(2R)-N-(2-piperidylmethyl)-1-[(2S)-1-(3,3,3-triphenylpropanoyl)prolyl]pyrrolidine-2-carboxamide; 2,2,2-trifluoroacetic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0004	0.0004
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.359	1	1
Brugia malayi	Pre-SET motif family protein	0.023	0.0616	0.0616
Brugia malayi	nuclear hormone receptor	0.0011	0.0004	0.0004
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0004	0.0004
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.2564	0.7134	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0073	0.0177	0.0237
Trichomonas vaginalis	DNA helicase recq1, putative	0.0024	0.0039	0.026
Giardia lamblia	Fructose-bisphosphate aldolase	0.0323	0.0876	1
Echinococcus granulosus	transcription factor Dp 1	0.0042	0.0091	0.0091
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0004	0.0004
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0004	0.0004
Brugia malayi	hypothetical protein	0.0436	0.1189	0.1189
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0004	0.0004
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0004	0.0004
Echinococcus multilocularis	transcription factor Dp 1	0.0042	0.0091	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0065	0.0065
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.000000000012393	0.000000000017373
Mycobacterium ulcerans	thymidylate synthase	0.0916	0.253	0.2208
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0004	0.0004
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0004	0.0004
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0004	0.0004
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0065	0.0065
Brugia malayi	Pre-SET motif family protein	0.0033	0.0065	0.0065
Brugia malayi	ecdysteroid receptor	0.0011	0.0004	0.0004
Schistosoma mansoni	hypothetical protein	0.004	0.0084	0.0084
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.023	0.0616	0.0616
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0004	0.0004
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0004	0.0004
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.0876	0.7345
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0004	0.0004
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.004	0.0084	0.0084
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0004	0.0004
Onchocerca volvulus		0.0033	0.0065	0.0241
Brugia malayi	thymidylate synthase	0.0916	0.253	0.253
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.2564	0.7134	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0073	0.0177	0.0177
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0004	0.0004
Trichomonas vaginalis	conserved hypothetical protein	0.0436	0.1189	1
Schistosoma mansoni	microtubule-associated protein tau	0.0763	0.2105	0.2105
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.2564	0.7134	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0004	0.0004
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.0876	0.7345
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0004	0.0004
Echinococcus granulosus	thymidylate synthase	0.0916	0.253	0.253
Echinococcus granulosus	bloom syndrome protein	0.0024	0.0039	0.0039
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0004	0.0004
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.004	0.0084	0.0084
Schistosoma mansoni	dihydrofolate reductase	0.359	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0004	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0025	0.0025
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0004	0.0004
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0004	0.0004
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0004	0.0004
Schistosoma mansoni	coup transcription factor	0.0011	0.0004	0.0004
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0916	0.253	0.2208
Echinococcus multilocularis	dihydrofolate reductase	0.359	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.0004	0.0004
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.0004	0.0004
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0004	0.0004
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0004	0.0004
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.359	1	1
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0073	0.0177	0.0177
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0004	0.0004
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0004	0.0004
Entamoeba histolytica	hypothetical protein	0.004	0.0084	0.0875
Brugia malayi	Bloom's syndrome protein homolog	0.0024	0.0039	0.0039
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0004	0.0004
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.2564	0.7134	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.359	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.0876	0.7345
Loa Loa (eye worm)	RecQ helicase	0.0024	0.0039	0.0039
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0916	0.253	0.253
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0004	0.0004
Schistosoma mansoni	hypothetical protein	0.0057	0.0133	0.0133
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0004	0.0004
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0004	0.0004
Schistosoma mansoni	blooms syndrome DNA helicase	0.0019	0.0025	0.0025
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0436	0.1189	0.1658
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0004	0.0004
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0004	0.0004
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0004	0.0004
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0065	0.0065
Entamoeba histolytica	hypothetical protein	0.004	0.0084	0.0875
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0004	0.0004
Trichomonas vaginalis	DNA helicase recq, putative	0.0024	0.0039	0.026
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.0876	0.7345
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0073	0.0177	0.1944
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0004	0.0004
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0073	0.0177	0.0237
Brugia malayi	steroid hormone receptor	0.0011	0.0004	0.0004
Entamoeba histolytica	hypothetical protein	0.004	0.0084	0.0875
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0004	0.0004
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0916	0.253	0.2208
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0004	0.0004
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0004	0.0004
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0073	0.0177	0.0237
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0004	0.0004
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.2564	0.7134	1
Chlamydia trachomatis	dihydrofolate reductase	0.359	1	0.5
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0004	0.0004
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0004	0.0004
Brugia malayi	Dihydrofolate reductase	0.359	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0065	0.0065
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0065	0.0065
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0004	0.0004
Plasmodium vivax	SET domain protein, putative	0.0033	0.0065	0.0067
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.0876	0.7345
Echinococcus multilocularis	thymidylate synthase	0.0916	0.253	0.253
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0004	0.0004
Treponema pallidum	fructose-bisphosphate aldolase	0.0323	0.0876	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0065	0.0065
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0004	0.0004
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0073	0.0177	0.0177
Entamoeba histolytica	hypothetical protein	0.004	0.0084	0.0875
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0004	0.0004
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0004	0.0004
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.0876	0.7345
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.2564	0.7134	1
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0004	0.0004
Schistosoma mansoni	transcription factor LCR-F1	0.004	0.0084	0.0084
Trichomonas vaginalis	set domain proteins, putative	0.0262	0.0705	0.5896
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0073	0.0177	0.0177
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0062	0.0062
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0004	0.0004
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0073	0.0177	0.0177
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0065	0.0065
Loa Loa (eye worm)	thymidylate synthase	0.0916	0.253	0.253
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0004	0.0004
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0004	0.0004
Onchocerca volvulus		0.0916	0.253	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.0876	0.7345
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0004	0.0004
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0073	0.0177	0.0237
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0031	0.0043
Echinococcus granulosus	dihydrofolate reductase	0.359	1	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0323	0.0876	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0004	0.0004
Mycobacterium tuberculosis	Hypothetical protein	0.0436	0.1189	0.0809
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0004	0.0004
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0065	0.0091
Echinococcus granulosus	microtubule associated protein 2	0.0763	0.2105	0.2105
Brugia malayi	hypothetical protein	0.004	0.0084	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0004	0.0004
Echinococcus multilocularis	microtubule associated protein 2	0.0763	0.2105	0.2105
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0004	0.0004
Loa Loa (eye worm)	dihydrofolate reductase	0.359	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0004	0.0004
Echinococcus multilocularis	bloom syndrome protein	0.0024	0.0039	0.0039
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0004	0.0004
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0004	0.0004
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0016	0.0017	0.0024
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0004	0.0004
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0004	0.0004
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0323	0.0876	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0004	0.0004
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0323	0.0876	0.7345
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0004	0.0004
Onchocerca volvulus		0.0262	0.0705	0.2773

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 28 %	Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells at 1 uM	ChEMBL.	16970392
Inhibition (binding)	= 28 %	Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells at 1 uM	ChEMBL.	16970392

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

PubChem: 16086028

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 370372