TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 513.606 | Formula: C26H31N3O6S
H donors: 5 H acceptors: 5 LogP: 2.38 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)[C@@](C(=O)Nc1ccccc1C)(NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)C
InChi: 1S/C26H31N3O6S/c1-17-7-5-6-8-21(17)28-25(32)26(2,19-10-12-20(35-3)13-11-19)27-16-24(31)18-9-14-23(30)22(15-18)29-36(4,33)34/h5-15,24,27,29-31H,16H2,1-4H3,(H,28,32)/t24-,26-/m0/s1
InChiKey: YPBNVIORRRKXKG-AHWVRZQESA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	adrenoceptor beta 3	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
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.1452	0.1452
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0804	0.0774
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0055	0.1487	0.1487
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0075	0.2537	0.2513
Trypanosoma brucei	unspecified product	0.0029	0.0114	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0039	0.0039
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0042	0.0804	0.0774
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0075	0.2537	0.2513
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0075	0.2537	0.1885
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0075	0.2537	0.5
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0042	0.0804	0.0275
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0114	0.0082
Echinococcus granulosus	hexokinase	0.0087	0.3169	0.2572
Onchocerca volvulus		0.0087	0.3169	1
Leishmania major	DNA polymerase eta, putative	0.007	0.2272	0.2247
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0055	0.1487	0.1487
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0075	0.2537	0.2513
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0075	0.2537	0.1885
Plasmodium falciparum	glutathione reductase	0.0075	0.2537	0.2513
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0075	0.2537	0.2513
Onchocerca volvulus		0.0087	0.3169	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0075	0.2537	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0075	0.2537	0.2513
Loa Loa (eye worm)	hypothetical protein	0.007	0.2272	0.2272
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0075	0.2537	0.2513
Echinococcus multilocularis	hexokinase	0.0087	0.3169	0.2572
Trypanosoma brucei	DNA polymerase eta, putative	0.007	0.2272	0.2247
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0075	0.2537	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0216	1	1
Echinococcus granulosus	hexokinase type 2	0.0087	0.3169	0.2572
Loa Loa (eye worm)	glutathione reductase	0.0216	1	1
Brugia malayi	Hexokinase family protein	0.0087	0.3169	0.3169
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0042	0.0804	0.0774
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0216	1	1
Echinococcus granulosus	dna polymerase eta	0.007	0.2272	0.1596
Trichomonas vaginalis	glutathione reductase, putative	0.0075	0.2537	1
Brugia malayi	hexokinase type II	0.0028	0.0039	0.0039
Onchocerca volvulus		0.0087	0.3169	1
Trypanosoma brucei	hexokinase, putative	0.0087	0.3169	0.3147
Trichomonas vaginalis	mercuric reductase, putative	0.0075	0.2537	1
Leishmania major	hexokinase, putative	0.0087	0.3169	0.3147
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0804	0.0774
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.1452	0.1452
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0804	0.0774
Trypanosoma cruzi	trypanothione reductase, putative	0.0075	0.2537	0.2513
Toxoplasma gondii	hexokinase	0.0087	0.3169	0.3147
Trypanosoma cruzi	DNA polymerase eta, putative	0.0041	0.0738	0.0708
Plasmodium falciparum	thioredoxin reductase	0.0216	1	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0075	0.2537	0.1885
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0075	0.2537	0.2513
Echinococcus multilocularis	hexokinase	0.0087	0.3169	0.2572
Leishmania major	trypanothione reductase	0.0216	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0075	0.2537	0.1885
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0075	0.2537	1
Toxoplasma gondii	thioredoxin reductase	0.0216	1	1
Loa Loa (eye worm)	hexokinase type II	0.0087	0.3169	0.3169
Brugia malayi	Thioredoxin reductase	0.0216	1	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0075	0.2537	0.2513
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0075	0.2537	0.2513
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0075	0.2537	0.2513
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0114	0.0082
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0075	0.2537	0.2513
Brugia malayi	hypothetical protein	0.0027	0.0032	0.0032
Echinococcus granulosus	hexokinase	0.0087	0.3169	0.2572
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0543	0.0543
Echinococcus granulosus	geminin	0.0185	0.8343	0.8198
Schistosoma mansoni	DNA polymerase eta	0.007	0.2272	0.1827
Schistosoma mansoni	hypothetical protein	0.0185	0.8343	0.8248
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0075	0.2537	0.5
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0075	0.2537	0.2513
Echinococcus multilocularis	hexokinase	0.0087	0.3169	0.2572
Trypanosoma cruzi	hexokinase, putative	0.0087	0.3169	0.3147
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0042	0.0804	0.0774
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1452	0.1452
Trypanosoma brucei	DNA polymerase IV, putative	0.0042	0.0804	0.0774
Trypanosoma cruzi	hexokinase, putative	0.0087	0.3169	0.3147
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0042	0.0804	0.0804
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0804	0.0774
Trypanosoma brucei	hexokinase	0.0087	0.3169	0.3147
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.1452	0.1452
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0042	0.0804	0.0774
Trypanosoma brucei	DNA polymerase kappa, putative	0.0029	0.0114	0.0082
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0042	0.0804	0.0774
Trypanosoma brucei	DNA polymerase IV, putative	0.0042	0.0804	0.0774
Plasmodium vivax	glutathione reductase, putative	0.0216	1	1
Schistosoma mansoni	hexokinase	0.0087	0.3169	0.2777
Leishmania major	hexokinase, putative	0.0087	0.3169	0.3147
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0075	0.2537	0.2513
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0075	0.2537	0.1885
Loa Loa (eye worm)	hexokinase	0.0087	0.3169	0.3169
Loa Loa (eye worm)	hypothetical protein	0.0059	0.171	0.171
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0804	0.0774
Echinococcus granulosus	hexokinase	0.0087	0.3169	0.2572
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0804	0.0774
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0032	0.0032
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0804	0.0774
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0041	0.0738	0.0708
Leishmania major	DNA polymerase eta, putative	0.0041	0.0738	0.0708
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0543	0.0543
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0075	0.2537	0.2513
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0075	0.2537	0.5
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0075	0.2537	0.2513
Leishmania major	DNA polymerase kappa, putative	0.0042	0.0804	0.0774
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0042	0.0804	0.0275
Echinococcus multilocularis	hexokinase type 2	0.0087	0.3169	0.2572
Plasmodium falciparum	glutathione reductase	0.0216	1	1
Plasmodium falciparum	hexokinase	0.0087	0.3169	0.3147
Schistosoma mansoni	hypothetical protein	0.0185	0.8343	0.8248
Loa Loa (eye worm)	thioredoxin reductase	0.0216	1	1
Trypanosoma brucei	hexokinase	0.0087	0.3169	0.3147
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0075	0.2537	0.2513
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0075	0.2537	0.2513
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0075	0.2537	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0075	0.2537	0.2513
Brugia malayi	ImpB/MucB/SamB family protein	0.0042	0.0804	0.0804
Toxoplasma gondii	NADPH-glutathione reductase	0.0075	0.2537	0.2513
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0039	0.0039
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0804	0.0774
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0804	0.0774
Trypanosoma brucei	DNA polymerase IV, putative	0.0042	0.0804	0.0774
Brugia malayi	hexokinase	0.0087	0.3169	0.3169
Plasmodium vivax	hexokinase, putative	0.0087	0.3169	0.3147
Echinococcus multilocularis	geminin	0.0185	0.8343	0.8198
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0075	0.2537	0.2108
Brugia malayi	Hexokinase family protein	0.0054	0.1459	0.1459
Trypanosoma cruzi	DNA polymerase eta, putative	0.007	0.2272	0.2247
Trypanosoma brucei	unspecified product	0.0042	0.0804	0.0774
Echinococcus granulosus	thioredoxin glutathione reductase	0.0216	1	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0075	0.2537	0.2513
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0075	0.2537	0.5
Entamoeba histolytica	hexokinase 1	0.0087	0.3169	1
Treponema pallidum	hexokinase (hxk)	0.0087	0.3169	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0216	1	1
Entamoeba histolytica	hexokinase 2	0.0087	0.3169	1
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0075	0.2537	0.2513
Loa Loa (eye worm)	hexokinase	0.0054	0.1459	0.1459
Trypanosoma brucei	trypanothione reductase	0.0216	1	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0075	0.2537	0.2537
Plasmodium falciparum	thioredoxin reductase	0.0075	0.2537	0.2513
Trypanosoma brucei	unspecified product	0.0029	0.0114	0.0082
Plasmodium vivax	thioredoxin reductase, putative	0.0216	1	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0075	0.2537	0.2513
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0075	0.2537	0.1885
Echinococcus multilocularis	dna polymerase eta	0.007	0.2272	0.1596
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0804	0.0774
Brugia malayi	ImpB/MucB/SamB family protein	0.007	0.2272	0.2272
Loa Loa (eye worm)	hexokinase	0.0087	0.3169	0.3169

Activities

Activity type	Activity value	Assay description	Source	Reference
clogP	= 2.82	Calculated partition coefficient (clogP) (AlogP)	ChEMBL.	15177466
EC50 (binding)	= 4500	Effective concentration required for inhibitory activity towards human beta-1 adrenergic receptor	ChEMBL.	15177466
EC50 (binding)	= 4500	Effective concentration required for inhibitory activity towards human beta-1 adrenergic receptor	ChEMBL.	15177466
IA (functional)	= 83 %	Intrinsic activity was determined using spontaneously beating guinea pig atria by measuring contraction acceleration relative to isoproterenol response	ChEMBL.	15177466
Ki (binding)	= 2200 nM	Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells	ChEMBL.	15177466
Ki (binding)	= 2200 nM	Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells	ChEMBL.	15177466
Selectivity (binding)	= 1	Ratio of binding affinity for beta-1 adrenergic receptor to that of beta-3 adrenergic receptor	ChEMBL.	15177466
Selectivity (binding)	= 3	Ratio of binding affinity for beta-2 adrenergic receptor to that of beta-3 adrenergic receptor	ChEMBL.	15177466

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: CHEMBL119128

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 205986