TDR Targets

Basic information

Technical information

TDR Targets ID: 172491
Name: 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy) propyl]amino]ethyl]anilino]piperidine-1-carbo xamide
MW: 428.525 | Formula: C23H32N4O4
H donors: 5 H acceptors: 3 LogP: 1.91 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: O[C@H](COc1ccc(cc1)O)CNCCc1ccc(cc1)NC1CCN(CC1)C(=O)N
InChi: 1S/C23H32N4O4/c24-23(30)27-13-10-19(11-14-27)26-18-3-1-17(2-4-18)9-12-25-15-21(29)16-31-22-7-5-20(28)6-8-22/h1-8,19,21,25-26,28-29H,9-16H2,(H2,24,30)/t21-/m0/s1
InChiKey: BTAWZPFCSIBHAT-NRFANRHFSA-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-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-1-piperidinecarboxamide
4-[[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]amino]piperidine-1-carboxamide
4-[[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]amino]-1-piperidinecarboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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
Loa Loa (eye worm)	phosphatidylinositol 3	0.0192	0.0423	0.0424
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0093	0.1803
Loa Loa (eye worm)	hypothetical protein	0.1149	0.2895	0.2906
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.1163	0.2931	0.2941
Entamoeba histolytica	hypothetical protein	0.015	0.0315	0.7316
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0034	0.0016	0.0015
Schistosoma mansoni	smad	0.0034	0.0016	0.0014
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0064	0.0093	0.0252
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0194	0.4316
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0065	0.0065
Brugia malayi	MH1 domain containing protein	0.0034	0.0016	0.0014
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.026	0.594
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0034	0.0016	0.0015
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0034	0.0016	0.0015
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0091	0.0161	0.049
Schistosoma mansoni	transcription factor LCR-F1	0.015	0.0315	0.0314
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0111	0.011
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.0223	0.5037
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0064	0.0093	0.0252
Echinococcus granulosus	protein kinase	0.2749	0.7032	0.7057
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0001	0.0001
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0064	0.0093	0.0252
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1163	0.2931	0.3126
Echinococcus multilocularis	tar DNA binding protein	0.0071	0.0111	0.0117
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0192	0.0423	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0153	0.0321	0.7477
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0192	0.0423	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0034	0.0016	0.0016
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1163	0.2931	0.2941
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1149	0.2895	1
Loa Loa (eye worm)	TAR-binding protein	0.0071	0.0111	0.0111
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0153	0.0321	0.7477
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0001	0.0001
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0111	0.011
Brugia malayi	Smad1	0.0034	0.0016	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0201	0.0201
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.1149	0.2895	0.2905
Echinococcus multilocularis		0.2749	0.7032	0.7501
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0192	0.0423	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0021	0.0021
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0093	0.1803
Echinococcus granulosus	tar DNA binding protein	0.0071	0.0111	0.011
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0192	0.0423	0.1399
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0065	0.0063
Loa Loa (eye worm)	phosphatidylinositol 3	0.0064	0.0093	0.0094
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0111	0.011
Loa Loa (eye worm)	MH2 domain-containing protein	0.0505	0.1232	0.1236
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0071	0.0111	0.0111
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1149	0.2895	0.2894
Schistosoma mansoni	rap gtpase-activating protein	0.1149	0.2895	0.2894
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0036	0.0021	0.0019
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.1163	0.2931	0.2942
Entamoeba histolytica	hypothetical protein	0.015	0.0315	0.7316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143	0.0296	0.684
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0192	0.0423	0.1399
Schistosoma mansoni	serine/threonine protein kinase	0.1163	0.2931	0.293
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143	0.0296	0.684
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0192	0.0423	0.1399
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.022	0.4963
Onchocerca volvulus		0.1149	0.2895	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0194	0.4316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143	0.0296	0.684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0195	0.4327
Echinococcus granulosus	microtubule associated protein 2	0.3656	0.9374	0.9408
Loa Loa (eye worm)	transcription factor SMAD2	0.0505	0.1232	0.1236
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0192	0.0423	1
Echinococcus multilocularis	microtubule associated protein 2	0.3656	0.9374	1
Brugia malayi	RNA binding protein	0.0071	0.0111	0.011
Echinococcus multilocularis	smad	0.0034	0.0016	0.0015
Schistosoma mansoni	hypothetical protein	0.1149	0.2895	0.2894
Brugia malayi	MH1 domain containing protein	0.0034	0.0016	0.0014
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0125	0.0249	0.5673
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0028	0.0028
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0192	0.0423	1
Schistosoma mansoni	protein kinase	0.3898	1	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0065	0.0065
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0031	0.0266
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0016	0.0014
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0064	0.0093	0.0092
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0153	0.0322	0.1047
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0111	0.011
Echinococcus granulosus	smad	0.0034	0.0016	0.0015
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0064	0.0093	0.0098
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.0111	0.011
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0064	0.0093	0.0092
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0192	0.0423	0.0422
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1149	0.2895	0.2894
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0036	0.0021	0.0019
Echinococcus granulosus	serine protein kinase ATM	0.0036	0.0021	0.0019
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0036	0.0021	0.0019
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0093	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143	0.0296	0.684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.006	0.0976
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0192	0.0423	1
Echinococcus granulosus	Vam6:Vps39 protein	0.1149	0.2895	0.2905
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1163	0.2931	0.2941
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143	0.0296	0.684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0153	0.0321	0.7477
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143	0.0296	0.684
Brugia malayi	MH2 domain containing protein	0.0034	0.0016	0.0014
Onchocerca volvulus		0.0106	0.0201	0.0688
Echinococcus granulosus	mothers against decapentaplegic 5	0.0034	0.0016	0.0015
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0192	0.0423	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.008	0.0133	0.039
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0036	0.0021	0.0021
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0093	0.1803
Echinococcus granulosus	tumor protein p63	0.0723	0.1796	0.1802
Loa Loa (eye worm)	MH2 domain-containing protein	0.0034	0.0016	0.0016
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.3884	0.9964	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0021	0.002
Giardia lamblia	GTOR	0.0192	0.0423	0.5
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1163	0.2931	0.3126
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.2749	0.7032	0.7058
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143	0.0296	0.684
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.004	0.0031	0.039
Schistosoma mansoni	vam6/vps39 related	0.1149	0.2895	0.2894
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.022	0.4963
Brugia malayi	hypothetical protein	0.1149	0.2895	0.2894
Loa Loa (eye worm)	hypothetical protein	0.3884	0.9964	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0001	0.0001
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0036	0.0021	0.0019
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.1149	0.2895	0.3088
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0195	0.4327
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0036	0.0021	0.0019
Echinococcus multilocularis	tumor protein p63	0.0723	0.1796	0.1915
Loa Loa (eye worm)	hypothetical protein	0.004	0.0031	0.0032
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1149	0.2895	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0143	0.0296	1
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1149	0.2895	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0064	0.0093	0.0252
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.0223	0.5037
Brugia malayi	hypothetical protein	0.015	0.0315	0.0314
Loa Loa (eye worm)	hypothetical protein	0.1149	0.2895	0.2906
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0192	0.0423	0.045
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0195	0.4327
Brugia malayi	RNA recognition motif domain containing protein	0.0071	0.0111	0.011
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.1163	0.2931	0.3126
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.015	0.0315	0.0335
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0195	0.4327
Entamoeba histolytica	hypothetical protein	0.015	0.0315	0.7316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0153	0.0321	0.7477
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0164	0.035	0.8197
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0153	0.0322	0.6934
Schistosoma mansoni	hypothetical protein	0.0036	0.0021	0.002
Schistosoma mansoni	microtubule-associated protein tau	0.3656	0.9374	0.9374
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0153	0.0321	0.7477
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0064	0.0093	0.0092
Loa Loa (eye worm)	Smad1	0.0034	0.0016	0.0016
Schistosoma mansoni	serine/threonine protein kinase	0.1163	0.2931	0.293
Echinococcus multilocularis	serine protein kinase ATM	0.0036	0.0021	0.0021
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0192	0.0423	0.0423
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0034	0.0016	0.0014
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0016	0.0014
Schistosoma mansoni	protein kinase	0.1163	0.2931	0.293
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.015	0.0315	0.0315
Brugia malayi	MH2 domain containing protein	0.0034	0.0016	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0021	0.0021
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0194	0.4316
Entamoeba histolytica	hypothetical protein	0.015	0.0315	0.7316
Loa Loa (eye worm)	hypothetical protein	0.1149	0.2895	0.2906
Schistosoma mansoni	Smad4	0.0034	0.0016	0.0014
Schistosoma mansoni	cellular tumor antigen P53	0.0106	0.0201	0.0199
Schistosoma mansoni	hypothetical protein	0.015	0.0315	0.0314
Loa Loa (eye worm)	RNA binding protein	0.0071	0.0111	0.0111
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0192	0.0423	0.0422
Echinococcus granulosus	Smad4	0.0034	0.0016	0.0015
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0016	0.0014
Echinococcus multilocularis	Smad4	0.0034	0.0016	0.0015
Brugia malayi	Temporarily assigned gene name protein 59	0.1149	0.2895	0.2894
Schistosoma mansoni	protein kinase	0.2749	0.7032	0.7031
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0065	0.0063
Brugia malayi	TAR-binding protein	0.0071	0.0111	0.011
Brugia malayi	Protein kinase domain containing protein	0.1163	0.2931	0.293
Brugia malayi	MH2 domain containing protein	0.0505	0.1232	0.123
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0093	0.1803
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0192	0.0423	0.1399
Trypanosoma cruzi	target of rapamycin kinase 3	0.0153	0.0322	0.1047
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0115	0.0223	0.5037

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	nM	In vitro agonistic activity against cAMP accumulation level in CHO cells expressing human beta-AR receptor; In active	ChEMBL.	11720857
EC50 (functional)	0 nM	In vitro agonistic activity against cAMP accumulation level in CHO cells expressing human beta-AR receptor; In active	ChEMBL.	11720857
EC50 (functional)	= 30 nM	In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor	ChEMBL.	11720857
EC50 (functional)	= 30 nM	In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor	ChEMBL.	11720857
EC50 (functional)	= 511 nM	In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor	ChEMBL.	11720857
EC50 (functional)	= 511 nM	In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor	ChEMBL.	11720857
Intrinsic activity (functional)	%	In vitro intrinsic activity is given as percentage of maximal stimulation relative to isoproterenol; In active	ChEMBL.	11720857
Intrinsic activity (functional)	0 %	In vitro intrinsic activity is given as percentage of maximal stimulation relative to isoproterenol; In active	ChEMBL.	11720857
Intrinsic activity (functional)	= 77 %	In vitro intrinsic activity is given as percentage of maximal stimulation relative to isoproterenol	ChEMBL.	11720857
Intrinsic activity (functional)	= 77 %	In vitro intrinsic activity is given as percentage of maximal stimulation relative to isoproterenol	ChEMBL.	11720857
Intrinsic activity (functional)	= 100 %	In vitro intrinsic activity is given as percentage of maximal stimulation relative to isoproterenol	ChEMBL.	11720857
Intrinsic activity (functional)	= 100 %	In vitro intrinsic activity is given as percentage of maximal stimulation relative to isoproterenol	ChEMBL.	11720857

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: CHEMBL421030
PubChem: 10202842

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 172491