TDR Targets

Basic information

Technical information

TDR Targets ID: 990656
Name: (3S)-3-methoxy-4-naphthalen-2-ylsulfonyl-N-[( 1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahyd ronaphthalen-1-yl]butanamide
MW: 534.709 | Formula: C31H38N2O4S
H donors: 1 H acceptors: 3 LogP: 4.53 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CO[C@H](CS(=O)(=O)c1ccc2c(c1)cccc2)CC(=O)N[C@@H]1CCCc2c1ccc(c2)CN1CCCCC1
InChi: 1S/C31H38N2O4S/c1-37-27(22-38(35,36)28-14-13-24-8-3-4-9-25(24)19-28)20-31(34)32-30-11-7-10-26-18-23(12-15-29(26)30)21-33-16-5-2-6-17-33/h3-4,8-9,12-15,18-19,27,30H,2,5-7,10-11,16-17,20-22H2,1H3,(H,32,34)/t27-,30+/m0/s1
InChiKey: ULBOCIQTIXJDLB-BHBYDHKZSA-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

(3S)-3-methoxy-4-(2-naphthylsulfonyl)-N-[(1R)-6-(1-piperidylmethyl)tetralin-1-yl]butanamide
(3S)-3-methoxy-4-(2-naphthylsulfonyl)-N-[(1R)-6-(1-piperidylmethyl)-1-tetralinyl]butanamide
(3S)-3-methoxy-4-(2-naphthylsulfonyl)-N-[(1R)-6-(piperidinomethyl)tetralin-1-yl]butyramide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	bradykinin receptor B1	Starlite/ChEMBL	References

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 granulosus	serine threonine protein kinase nrc	0.04	0.6335	0.9567
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0206	0.3089	0.4623
Treponema pallidum	catabolite gene activator	0.0025	0.0053	0.5
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0029	0.0128	0.0113
Schistosoma mansoni	voltage-gated potassium channel	0.0207	0.3099	0.4639
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0025	0.0053	0.5
Brugia malayi	Egg laying defective protein 4	0.0029	0.0128	0.0075
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0396	0.6261	0.9454
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0038	0.0262	0.0318
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0038	0.0262	0.0318
Schistosoma mansoni	serine/threonine protein kinase	0.0206	0.3089	0.4623
Leishmania major	protein kinase, putative	0.0029	0.0128	1
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0206	0.3089	0.3052
Echinococcus granulosus	voltage gated potassium channel	0.0055	0.0553	0.0762
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0206	0.3089	0.3052
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0206	0.3089	0.4623
Echinococcus multilocularis	serine threonine protein kinase	0.0206	0.3089	0.4623
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0206	0.3089	0.4623
Brugia malayi	p70 ribosomal S6 kinase beta	0.0602	0.9716	0.9714
Schistosoma mansoni	serine/threonine protein kinase	0.0206	0.3089	0.4623
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0262	0.021
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0038	0.0262	0.0318
Trichomonas vaginalis	AGC family protein kinase	0.0206	0.3089	0.3052
Treponema pallidum	catabolite gene activator (Crp)	0.0025	0.0053	0.5
Brugia malayi	Hr1 repeat family protein	0.0206	0.3089	0.3052
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0038	0.0262	0.0318
Schistosoma mansoni	serine/threonine protein kinase	0.0029	0.0128	0.0113
Trypanosoma cruzi	Protein kinase B	0.0417	0.662	1
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0038	0.0262	0.0318
Mycobacterium tuberculosis	Probable conserved transmembrane transport protein	0.0025	0.0053	0.5
Echinococcus granulosus	Glutaredoxin protein 5	0.0396	0.6261	0.9454
Trichomonas vaginalis	AGC family protein kinase	0.0223	0.3373	0.3338
Loa Loa (eye worm)	hypothetical protein	0.0165	0.2389	0.2348
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0553	0.0503
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0038	0.0262	0.021
Echinococcus granulosus	protein kinase c epsilon type	0.0206	0.3089	0.4623
Trypanosoma brucei	cAMP response protein 1, putative	0.0025	0.0053	0.0053
Trichomonas vaginalis	AGC family protein kinase	0.0619	1	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0206	0.3089	0.4623
Trichomonas vaginalis	AGC family protein kinase	0.0206	0.3089	0.3052
Mycobacterium leprae	Conserved hypothetical protein	0.0025	0.0053	0.5
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0053	0.5
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	0.0029	0.0128	0.0077
Schistosoma mansoni	serine/threonine protein kinase	0.0206	0.3089	0.4623
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0619	1	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0177	0.2599	0.2559
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.04	0.6335	0.9567
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0025	0.0053	0.5
Loa Loa (eye worm)	hypothetical protein	0.0206	0.3089	0.3052
Loa Loa (eye worm)	AGC/PKG protein kinase	0.0029	0.0128	0.0075
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.019	0.2808	0.4195
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.04	0.6335	0.9567
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0025	0.0053	0.0053
Schistosoma mansoni	voltage-gated potassium channel	0.003	0.0134	0.0124
Plasmodium falciparum	cGMP-dependent protein kinase	0.0029	0.0128	0.0119
Trichomonas vaginalis	AGC family protein kinase	0.0206	0.3089	0.3052
Mycobacterium ulcerans	transcriptional regulatory protein	0.0025	0.0053	0.5
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0038	0.0262	0.021
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0038	0.0262	0.0318
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0206	0.3089	0.3052
Giardia lamblia	Kinase, AGC PKA	0.04	0.6335	1
Toxoplasma gondii	AGC kinase	0.0602	0.9716	1
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0619	1	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0396	0.6261	0.9454
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.019	0.2808	0.2769
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0055	0.0553	0.0762
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0038	0.0262	0.0318
Echinococcus granulosus	hyperpolarization activated cyclic	0.0038	0.0262	0.0318
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.019	0.2808	0.2769
Onchocerca volvulus		0.0025	0.0053	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0038	0.0262	0.0318
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0029	0.0128	0.0113
Echinococcus granulosus	nervana 2	0.0396	0.6261	0.9454
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0602	0.9716	0.9714
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0038	0.0262	0.0318
Schistosoma mansoni	serine/threonine protein kinase	0.0029	0.0128	0.0113
Schistosoma mansoni	voltage-gated potassium channel	0.0055	0.0553	0.0762
Schistosoma mansoni	serine/threonine protein kinase	0.0206	0.3089	0.4623
Echinococcus granulosus	NDR protein kinase	0.0206	0.3089	0.4623
Treponema pallidum	cyclic nucleotide binding protein	0.0025	0.0053	0.5
Echinococcus granulosus	nervana 2	0.0396	0.6261	0.9454
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0025	0.0053	0.5
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0038	0.0262	0.021
Trichomonas vaginalis	AGC family protein kinase	0.0619	1	1
Echinococcus multilocularis	voltage gated potassium channel	0.0055	0.0553	0.0762
Trichomonas vaginalis	AGC family protein kinase	0.0619	1	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0206	0.3089	0.3052
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0053	0.5
Echinococcus multilocularis	nervana 2	0.0396	0.6261	0.9454
Mycobacterium tuberculosis	Conserved protein	0.0025	0.0053	0.5
Echinococcus multilocularis	rac serine:threonine kinase	0.0417	0.662	1
Echinococcus granulosus	protein kinase c iota type	0.0206	0.3089	0.4623
Echinococcus multilocularis	expressed conserved protein	0.0029	0.0128	0.0113
Mycobacterium tuberculosis	Probable transcriptional regulatory protein Cmr	0.0025	0.0053	0.5
Brugia malayi	protein kinase C II.	0.0206	0.3089	0.3052
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0206	0.3089	0.4623
Trypanosoma brucei	cAMP binding protein, putative	0.0025	0.0053	0.0053
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.04	0.6335	1
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0029	0.0128	0.0113
Schistosoma mansoni	voltage-gated potassium channel	0.0055	0.0553	0.0762
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0029	0.0128	0.0113
Schistosoma mansoni	serine/threonine-protein kinase	0.0417	0.662	1
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0202	0.3014	0.2977
Echinococcus multilocularis	protein kinase c epsilon type	0.0206	0.3089	0.4623
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0038	0.0262	0.021
Schistosoma mansoni	serine/threonine protein kinase	0.0206	0.3089	0.4623
Chlamydia trachomatis	cAMP-dependent protein kinase regulatory subunit	0.0025	0.0053	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0619	1	1
Echinococcus multilocularis	protein kinase c iota type	0.0206	0.3089	0.4623
Brugia malayi	Protein kinase domain containing protein	0.0206	0.3089	0.3052
Mycobacterium ulcerans	transmembrane transport protein	0.0025	0.0053	0.5
Entamoeba histolytica	protein kinase, putative	0.0602	0.9716	0.9589
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0053	0.5
Entamoeba histolytica	protein kinase, putative	0.0619	1	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0417	0.662	0.5109
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0053	0.5
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.04	0.6335	1
Schistosoma mansoni	serine/threonine-protein kinase	0.0417	0.662	1
Trichomonas vaginalis	AGC family protein kinase	0.0619	1	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0038	0.0262	0.021
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0206	0.3089	0.4623
Schistosoma mansoni	serine/threonine protein kinase	0.0029	0.0128	0.0113
Schistosoma mansoni	serine/threonine kinase	0.0206	0.3089	0.4623
Schistosoma mansoni	60S ribosomal protein L21	0.003	0.0134	0.0124
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0206	0.3089	0.3052
Echinococcus granulosus	serine/threonine protein kinase	0.0417	0.662	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0206	0.3089	0.4623
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0177	0.2599	0.2559
Schistosoma mansoni	voltage-gated potassium channel	0.0207	0.3099	0.4639
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0055	0.0553	0.0503
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0038	0.0262	0.0318
Trypanosoma brucei	protein kinase A regulatory subunit	0.0025	0.0053	0.0053
Echinococcus granulosus	hyperpolarization activated cyclic	0.0038	0.0262	0.0318
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0206	0.3089	0.4623
Schistosoma mansoni	serine/threonine protein kinase	0.0206	0.3089	0.4623
Echinococcus granulosus	cGMP dependent protein kinase	0.0029	0.0128	0.0113
Mycobacterium ulcerans	regulatory protein	0.0025	0.0053	0.5
Brugia malayi	Protein kinase domain containing protein	0.0206	0.3089	0.3052
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0055	0.0553	0.0762
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0206	0.3089	0.4623
Schistosoma mansoni	serine/threonine protein kinase	0.0206	0.3089	0.4623
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0038	0.0262	0.0318
Entamoeba histolytica	protein kinase 2, putative	0.04	0.6335	0.4697
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0025	0.0053	0.0053
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0038	0.0262	0.0318
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0417	0.662	1
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0038	0.0262	0.0318
Echinococcus granulosus	serine:threonine protein kinase N2	0.0206	0.3089	0.4623
Trypanosoma brucei	Flagellar Member 6	0.0025	0.0053	0.0053
Trichomonas vaginalis	AGC family protein kinase	0.0619	1	1
Echinococcus granulosus	protein kinase C gamma type	0.0206	0.3089	0.4623
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0417	0.662	0.5109
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0206	0.3089	0.3052
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0038	0.0262	0.0318
Onchocerca volvulus		0.0025	0.0053	0.5
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0206	0.3089	0.4623
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.04	0.6335	0.9567
Entamoeba histolytica	protein kinase, putative	0.0619	1	1
Echinococcus multilocularis	nervana 2	0.0396	0.6261	0.9454
Mycobacterium tuberculosis	Probable glutamine-transport ATP-binding protein ABC transporter GlnQ	0.0025	0.0053	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0025	0.0053	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0619	1	1
Schistosoma mansoni	atypical protein kinase C	0.0206	0.3089	0.4623
Echinococcus multilocularis	Glutaredoxin protein 5	0.0396	0.6261	0.9454
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.019	0.2808	0.4195
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0038	0.0262	0.0318
Treponema pallidum	cyclic nucleotide binding protein	0.0025	0.0053	0.5
Echinococcus granulosus	Protein kinase C brain isozyme	0.0206	0.3089	0.4623
Leishmania major	protein kinase, putative	0.0029	0.0128	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 79 nM	Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells by aquerin based assay	ChEMBL.	18706809
Ki (binding)	= 6.4 nM	Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO-D-/aequorin cells	ChEMBL.	18706809

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: CHEMBL487823

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 990656