TDR Targets

Basic information

Technical information

TDR Targets ID: 348213
Name: 3-[[(2R)-2-[(1R)-1-hydroxy-2-[(2-methyl-1-nap hthalen-2-ylpropan-2-yl)amino]ethyl]pyrrolidi n-1-yl]methyl]benzonitrile
MW: 427.581 | Formula: C28H33N3O
H donors: 2 H acceptors: 2 LogP: 4.81 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cccc(c1)CN1CCC[C@@H]1[C@@H](CNC(Cc1ccc2c(c1)cccc2)(C)C)O
InChi: 1S/C28H33N3O/c1-28(2,17-21-12-13-24-9-3-4-10-25(24)16-21)30-19-27(32)26-11-6-14-31(26)20-23-8-5-7-22(15-23)18-29/h3-5,7-10,12-13,15-16,26-27,30,32H,6,11,14,17,19-20H2,1-2H3/t26-,27-/m1/s1
InChiKey: VNGWSBJQSMWRPW-KAYWLYCHSA-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

3-[[(2R)-2-[(1R)-2-[[1,1-dimethyl-2-(2-naphthyl)ethyl]amino]-1-hydroxy-ethyl]pyrrolidin-1-yl]methyl]benzonitrile
3-[[(2R)-2-[(1R)-2-[[1,1-dimethyl-2-(2-naphthalenyl)ethyl]amino]-1-hydroxyethyl]-1-pyrrolidinyl]methyl]benzonitrile
3-[[(2R)-2-[(1R)-1-hydroxy-2-[(2-methyl-1-naphthalen-2-yl-propan-2-yl)amino]ethyl]pyrrolidin-1-yl]methyl]benzenecarbonitrile
3-[[(2R)-2-[(1R)-2-[[1,1-dimethyl-2-(2-naphthyl)ethyl]amino]-1-hydroxy-ethyl]pyrrolidino]methyl]benzonitrile
3-[[(2R)-2-[(1R)-2-[[1,1-dimethyl-2-(2-naphthyl)ethyl]amino]-1-hydroxyethyl]-1-pyrrolidinyl]methyl]benzonitrile
3-[[(2R)-2-[(1R)-1-hydroxy-2-[(2-methyl-1-naphthalen-2-yl-propan-2-yl)amino]ethyl]pyrrolidin-1-yl]methyl]benzonitrile

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Calcium sensing receptor	Starlite/ChEMBL	References
Homo sapiens	calcium-sensing receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Metabotropic glutamate receptor 7 precursor, putative	Get druggable targets OG5_127276	All targets in OG5_127276
Schistosoma mansoni	metabotropic glutamate receptor	Get druggable targets OG5_127276	All targets in OG5_127276
Schistosoma japonicum	Metabotropic glutamate receptor 7 precursor, putative	Get druggable targets OG5_127276	All targets in OG5_127276

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		0.0169	0.0468	0.119
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0468	0.119
Onchocerca volvulus		0.0169	0.0468	1
Schistosoma mansoni	metabotropic glutamate receptor	0.04	0.1452	0.2868
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0169	0.0468	0.5
Brugia malayi	Carboxylesterase family protein	0.0982	0.3934	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0166	0.0454	0.1153
Schistosoma mansoni	amine oxidase	0.0169	0.0468	0.0041
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0169	0.0468	0.5
Brugia malayi	Carboxylesterase family protein	0.0166	0.0454	0.1153
Echinococcus granulosus	neuroligin	0.0166	0.0454	0.1153
Plasmodium vivax	hypothetical protein, conserved	0.0169	0.0468	0.5
Mycobacterium ulcerans	monoamine oxidase	0.0169	0.0468	0.0015
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0169	0.0468	0.5
Loa Loa (eye worm)	carboxylesterase	0.0982	0.3934	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0169	0.0468	0.5
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0169	0.0468	0.119
Mycobacterium ulcerans	oxidoreductase	0.0169	0.0468	0.0015
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.2235	0.9278	1
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0454	0.1153
Echinococcus granulosus	BC026374 protein S09 family	0.0166	0.0454	0.1153
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0468	0.119
Schistosoma mansoni	amine oxidase	0.0169	0.0468	0.0041
Echinococcus granulosus	carboxylesterase 5A	0.0982	0.3934	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.2404	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0982	0.3934	1
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0468	0.119
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0169	0.0468	0.5
Brugia malayi	amine oxidase, flavin-containing family protein	0.0169	0.0468	0.119
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0166	0.0454	0.1153
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0166	0.0454	0.1153
Brugia malayi	SWIRM domain containing protein	0.0169	0.0468	0.119
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0169	0.0468	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0982	0.3934	1
Echinococcus multilocularis	acetylcholinesterase	0.0982	0.3934	1
Echinococcus multilocularis	neuroligin	0.0166	0.0454	0.1153
Leishmania major	UDP-galactopyranose mutase	0.0169	0.0468	0.5
Toxoplasma gondii	histone lysine-specific demethylase	0.0169	0.0468	0.5
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0169	0.0468	0.119
Brugia malayi	Carboxylesterase family protein	0.0982	0.3934	1
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0468	0.119
Brugia malayi	Carboxylesterase family protein	0.0166	0.0454	0.1153
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0169	0.0468	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0982	0.3934	1
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0169	0.0468	0.5
Brugia malayi	hypothetical protein	0.0169	0.0468	0.119
Echinococcus multilocularis	carboxylesterase 5A	0.0982	0.3934	1
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0169	0.0468	0.119
Brugia malayi	hypothetical protein	0.0166	0.0454	0.1153
Echinococcus granulosus	para nitrobenzyl esterase	0.0166	0.0454	0.1153
Plasmodium falciparum	protoporphyrinogen oxidase	0.0169	0.0468	0.5
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0169	0.0468	0.0041
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0169	0.0468	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0468	0.119
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0454	0.1153
Brugia malayi	Carboxylesterase family protein	0.0166	0.0454	0.1153
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0169	0.0468	0.5
Brugia malayi	Carboxylesterase family protein	0.0166	0.0454	0.1153
Loa Loa (eye worm)	hypothetical protein	0.0982	0.3934	1
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0454	0.1153
Loa Loa (eye worm)	carboxylesterase	0.0166	0.0454	0.1153
Echinococcus multilocularis	acetylcholinesterase	0.0982	0.3934	1
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0468	0.119
Echinococcus multilocularis	para nitrobenzyl esterase	0.0166	0.0454	0.1153
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0454	0.1153
Mycobacterium ulcerans	dehydrogenase	0.0169	0.0468	0.0015
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0169	0.0468	0.5
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0454	0.1153
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0454	0.1153
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0169	0.0468	0.0041
Echinococcus granulosus	acetylcholinesterase	0.0982	0.3934	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0166	0.0454	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0166	0.0454	0.5
Mycobacterium tuberculosis	Possible oxidoreductase	0.0169	0.0468	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0166	0.0454	0.1153
Echinococcus granulosus	acetylcholinesterase	0.0982	0.3934	1
Loa Loa (eye worm)	carboxylesterase	0.0166	0.0454	0.1153
Plasmodium vivax	hypothetical protein, conserved	0.0169	0.0468	0.5
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0169	0.0468	0.119

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.19 uM	Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR	ChEMBL.	16216508
IC50 (functional)	= 0.19 uM	Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR	ChEMBL.	16216508
IC50 (functional)	= 2.2 uM	Inhibition of extracellular calcium-induced inositol triphosphate generation in rat MTC cells expressing calcium-sensing receptor	ChEMBL.	16216508
IC50 (functional)	= 2.2 uM	Inhibition of extracellular calcium-induced inositol triphosphate generation in rat MTC cells expressing calcium-sensing receptor	ChEMBL.	16216508

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: CHEMBL199716
PubChem: 10387815

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 348213