TDR Targets

Basic information

Technical information

TDR Targets ID: 46489
Name: 4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methane sulfonamido)phenyl]ethyl]amino]piperidin-1-yl ]benzamide
MW: 448.536 | Formula: C21H28N4O5S
H donors: 5 H acceptors: 5 LogP: 0.5 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)CNC1CCN(CC1)c1ccc(cc1)C(=O)N
InChi: 1S/C21H28N4O5S/c1-31(29,30)24-18-12-15(4-7-19(18)26)20(27)13-23-16-8-10-25(11-9-16)17-5-2-14(3-6-17)21(22)28/h2-7,12,16,20,23-24,26-27H,8-11,13H2,1H3,(H2,22,28)/t20-/m0/s1
InChiKey: SKQVEPBWSASIEZ-FQEVSTJZSA-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

4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-1-piperidyl]benzamide
4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-1-piperidinyl]benzamide
4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylamino)phenyl]ethyl]amino]piperidin-1-yl]benzamide
4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidino]benzamide
4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methanesulfonamidophenyl)ethyl]amino]piperidin-1-yl]benzamide
4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methanesulfonamido-phenyl)ethyl]amino]-1-piperidyl]benzamide
4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methanesulfonamidophenyl)ethyl]amino]-1-piperidinyl]benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	adrenoceptor beta 2, surface	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor beta 3	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor beta 1	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	sodium and chloride dependent glycine	0.0042	0.0744	0.0744
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0019	0.0133	0.0133
Onchocerca volvulus		0.0019	0.0133	0.0217
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0019	0.0133	0.0217
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0019	0.0133	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0744	0.1218
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Schistosoma mansoni	nAChR subunit	0.0019	0.0133	0.0185
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0744	0.1218
Onchocerca volvulus		0.0019	0.0133	0.0217
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0042	0.0744	0.1035
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0019	0.0133	0.0185
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0019	0.0133	0.0185
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0019	0.0133	0.0217
Schistosoma mansoni	nAChR subunit	0.0019	0.0133	0.0185
Plasmodium falciparum	transporter, putative	0.0042	0.0744	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0042	0.0744	0.1218
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0744	0.5
Onchocerca volvulus		0.0042	0.0744	0.1218
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0019	0.0133	0.0217
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0019	0.0133	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0247	0.611	1
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0019	0.0133	0.0133
Brugia malayi	Cation transporter family protein	0.0019	0.0133	0.0217
Onchocerca volvulus		0.0042	0.0744	0.1218
Schistosoma mansoni	nAChR subunit	0.0019	0.0133	0.0185
Echinococcus multilocularis	hedgehog	0.0396	1	1
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0042	0.0744	0.1218
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0042	0.0744	0.1035
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2459	0.4025
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2459	0.4025
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0042	0.0744	0.1218
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0019	0.0133	0.0185
Plasmodium falciparum	amino acid transporter, putative	0.0042	0.0744	0.5
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0042	0.0744	0.0744
Brugia malayi	Hint module family protein	0.0108	0.2459	0.4025
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0042	0.0744	0.0744
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0019	0.0133	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0744	0.1218
Schistosoma mansoni	hypothetical protein	0.0164	0.3929	0.5466
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0019	0.0133	0.0217
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0042	0.0744	0.1035
Loa Loa (eye worm)	norepinephrine transporter	0.0247	0.611	1
Echinococcus granulosus	nAChR subunit	0.0019	0.0133	0.0133
Schistosoma mansoni	hypothetical protein	0.0164	0.3929	0.5466
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0019	0.0133	0.0133
Schistosoma mansoni	nAChR subunit	0.0019	0.0133	0.0185
Brugia malayi	Hint module family protein	0.0108	0.2459	0.4025
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0042	0.0744	0.0744
Onchocerca volvulus		0.0019	0.0133	0.0217
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0019	0.0133	0.0217
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0019	0.0133	0.0185
Schistosoma mansoni	nAChR subunit	0.0019	0.0133	0.0185
Toxoplasma gondii	hypothetical protein	0.0042	0.0744	0.5
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0019	0.0133	0.0133
Echinococcus granulosus	glycine receptor subunit beta	0.0019	0.0133	0.0133
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0042	0.0744	0.1035
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0019	0.0133	0.0217
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0019	0.0133	0.0217
Onchocerca volvulus	Putative nachr subunit	0.0019	0.0133	0.0217
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0247	0.611	0.85
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0019	0.0133	0.0133
Echinococcus granulosus	geminin	0.0164	0.3929	0.3929
Echinococcus multilocularis	serotonin transporter	0.0247	0.611	0.611
Schistosoma mansoni	hypothetical protein	0.0288	0.7188	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0042	0.0744	0.5
Loa Loa (eye worm)	serotonin transporter b	0.0247	0.611	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0019	0.0133	0.0133
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0019	0.0133	0.0217
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0019	0.0133	0.0217
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0042	0.0744	0.0744
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0019	0.0133	0.0133
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0042	0.0744	0.1035
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Onchocerca volvulus		0.0247	0.611	1
Onchocerca volvulus		0.0019	0.0133	0.0217
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0042	0.0744	0.0744
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0042	0.0744	0.1035
Echinococcus granulosus	sodium and chloride dependent glycine	0.0042	0.0744	0.0744
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0744	0.1218
Treponema pallidum	sodium- and chloride- dependent transporter	0.0247	0.611	0.5
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0042	0.0744	0.0744
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0042	0.0744	0.5
Trypanosoma cruzi	UDP-glucoronosyl and UDP-glucosyl transferase, putative	0.003	0.0419	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0042	0.0744	0.1218
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0019	0.0133	0.0217
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0019	0.0133	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0247	0.611	1
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0019	0.0133	0.0133
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0042	0.0744	0.1218
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0042	0.0744	0.0744
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0247	0.611	1
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0019	0.0133	0.0133
Schistosoma mansoni	sodium/chloride dependent transporter	0.0042	0.0744	0.1035
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0019	0.0133	0.0217
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0019	0.0133	0.0133
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0019	0.0133	0.0217
Schistosoma mansoni	sodium/chloride dependent transporter	0.0247	0.611	0.85
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0019	0.0133	0.0133
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0042	0.0744	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0019	0.0133	0.0133
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0019	0.0133	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Schistosoma mansoni	nAChR subunit	0.0019	0.0133	0.0185
Onchocerca volvulus		0.0042	0.0744	0.1218
Echinococcus granulosus	glycine receptor subunit beta	0.0019	0.0133	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0042	0.0744	0.1218
Onchocerca volvulus		0.0019	0.0133	0.0217
Loa Loa (eye worm)	LGC-31 protein	0.0019	0.0133	0.0217
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0019	0.0133	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0744	0.1218
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0019	0.0133	0.0217
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0019	0.0133	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0247	0.611	1
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0019	0.0133	0.0133
Schistosoma mansoni	nAChR subunit	0.0019	0.0133	0.0185
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0019	0.0133	0.0217
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0019	0.0133	0.0217
Echinococcus multilocularis	glycine receptor subunit beta	0.0019	0.0133	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0019	0.0133	0.0133
Loa Loa (eye worm)	ACC-1 protein	0.0019	0.0133	0.0217
Loa Loa (eye worm)	hypothetical protein	0.003	0.0419	0.0686
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0042	0.0744	0.0744
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0019	0.0133	0.0185
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0019	0.0133	0.0217
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0042	0.0744	0.1035
Loa Loa (eye worm)	ACC-1 protein	0.0019	0.0133	0.0217
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0019	0.0133	0.0217
Echinococcus multilocularis	glycine receptor subunit beta	0.0019	0.0133	0.0133
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0042	0.0744	0.5
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0042	0.0744	0.0744
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0744	0.1218
Echinococcus multilocularis	geminin	0.0164	0.3929	0.3929
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0019	0.0133	0.0133
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0019	0.0133	0.0133
Echinococcus granulosus	serotonin transporter	0.0247	0.611	0.611
Toxoplasma gondii	hypothetical protein	0.0042	0.0744	0.5
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0019	0.0133	0.0133
Brugia malayi	excitatory GABA receptor EXP-1A	0.0019	0.0133	0.0217
Schistosoma mansoni	sodium/chloride dependent transporter	0.0042	0.0744	0.1035
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0019	0.0133	0.0217
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0247	0.611	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0042	0.0744	0.1035
Brugia malayi	hypothetical protein	0.0042	0.0744	0.1218
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Plasmodium vivax	amine transporter, putative	0.0042	0.0744	0.5
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0042	0.0744	0.1035
Brugia malayi	Cation transporter family protein	0.0019	0.0133	0.0217
Brugia malayi	Cation transporter family protein	0.0019	0.0133	0.0217
Onchocerca volvulus		0.0019	0.0133	0.0217
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0019	0.0133	0.0185
Echinococcus multilocularis	nAChR subunit	0.0019	0.0133	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0133	0.0217
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0019	0.0133	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0744	0.1218

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.02 uM	In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.	ChEMBL.	11311069
EC50 (functional)	= 0.02 uM	In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the human cloned beta 3 Adrenergic receptor.	ChEMBL.	11311069
EC50 (functional)	= 0.27 uM	Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 2 adrenergic receptors	ChEMBL.	11311069
EC50 (functional)	= 0.27 uM	Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 2 adrenergic receptors	ChEMBL.	11311069
EC50 (functional)	= 1.2 uM	Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 1 Adrenergic receptor	ChEMBL.	11311069
EC50 (functional)	= 1.2 uM	Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 1 Adrenergic receptor	ChEMBL.	11311069

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: CHEMBL286574
PubChem: 10575455

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 46489