TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 608.763 | Formula: C32H52N2O9
H donors: 4 H acceptors: 2 LogP: 2.56 Rotable bonds: 26
Rule of 5 violations (Lipinski): 2
SMILES: O[C@H](COc1ccccc1OCCOCCOCCOCCOc1ccccc1OC[C@H](CNC(C)C)O)CNC(C)C
InChi: 1S/C32H52N2O9/c1-25(2)33-21-27(35)23-42-31-11-7-5-9-29(31)40-19-17-38-15-13-37-14-16-39-18-20-41-30-10-6-8-12-32(30)43-24-28(36)22-34-26(3)4/h5-12,25-28,33-36H,13-24H2,1-4H3/t27-,28-/m0/s1
InChiKey: SLIKAAXEABYLCJ-NSOVKSMOSA-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

No curated genes were found associated with this compound

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
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0079	0.1303	0.0309
Trypanosoma brucei	ingi protein (ORF1)	0.0079	0.1303	0.0309
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Echinococcus multilocularis	ribonuclease H1	0.0073	0.1114	0.1368
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	G-protein coupled receptor	0.0054	0.0529	0.0529
Echinococcus multilocularis	acetylcholinesterase	0.0072	0.109	0.1311
Leishmania major	ribonuclease H1, putative	0.0073	0.1114	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Brugia malayi	RNase H family protein	0.0073	0.1114	0.0618
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0103	0.2038	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0103	0.2038	0.1594
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Onchocerca volvulus		0.008	0.1342	0.2153
Loa Loa (eye worm)	hypothetical protein	0.0167	0.398	0.398
Loa Loa (eye worm)	hypothetical protein	0.0072	0.109	0.109
Loa Loa (eye worm)	neuropeptide F receptor	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.018	0.4384	0.4384
Loa Loa (eye worm)	G-protein coupled receptor	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Brugia malayi	Carboxylesterase family protein	0.0072	0.109	0.0593
Trypanosoma brucei	RNA helicase, putative	0.0273	0.7226	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.398	0.398
Echinococcus multilocularis	transfer RNA-Lys	0.008	0.1342	0.19
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0194	0.4809	1
Trypanosoma brucei	ingi protein (ORF1)	0.0079	0.1303	0.0309
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	acetylcholinesterase 1	0.0072	0.109	0.109
Schistosoma mansoni	aryl hydrocarbon receptor	0.0108	0.2203	0.2499
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.01	0.1945	0.9468
Echinococcus granulosus	carboxylesterase 5A	0.0072	0.109	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Brugia malayi	RNase H family protein	0.0073	0.1114	0.0618
Trypanosoma brucei	unspecified product	0.0079	0.1303	0.0309
Brugia malayi	Carboxylesterase family protein	0.0072	0.109	0.0593
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0929	0.0929
Brugia malayi	hypoxia-induced factor 1	0.0335	0.9139	0.9091
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0072	0.109	0.0838
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0072	0.109	0.109
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0103	0.2038	1
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0335	0.9139	0.9139
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Schistosoma mansoni	phosphoglucomutase	0.0073	0.1114	0.0874
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0194	0.4809	1
Schistosoma mansoni	hypothetical protein	0.0273	0.7226	1
Echinococcus multilocularis	carboxylesterase 5A	0.0072	0.109	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Brugia malayi	RNase H family protein	0.0073	0.1114	0.0618
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0067	0.0929	0.0423
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0167	0.398	0.398
Loa Loa (eye worm)	neuropeptide F receptor	0.0054	0.0529	0.0529
Brugia malayi	bHLH-PAS transcription factor	0.008	0.1342	0.0859
Brugia malayi	PAS domain containing protein	0.0108	0.2203	0.1767
Echinococcus multilocularis	acetylcholinesterase	0.0072	0.109	0.1311
Loa Loa (eye worm)	melatonin receptor type 1A	0.0054	0.0529	0.0529
Loa Loa (eye worm)	TYRA-2 protein	0.0054	0.0529	0.0529
Onchocerca volvulus	Ribonuclease H1 homolog	0.0073	0.1114	0.155
Treponema pallidum	ribonuclease H (rnhA)	0.0073	0.1114	0.5
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0194	0.4809	0.6391
Trypanosoma brucei	hypothetical protein, conserved	0.0079	0.1303	0.0309
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0103	0.2038	1
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0073	0.1114	0.5
Echinococcus granulosus	ribonuclease H1	0.0073	0.1114	0.1368
Echinococcus granulosus	acetylcholinesterase	0.0072	0.109	0.1311
Toxoplasma gondii	ribonuclease HI protein	0.0073	0.1114	0.5
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Schistosoma mansoni	phosphoglucomutase	0.0073	0.1114	0.0874
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0067	0.0929	0.0936
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0364	1	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0103	0.2038	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0067	0.0929	0.0936
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Entamoeba histolytica	hypothetical protein	0.0082	0.1395	0.633
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0091	0.1663	0.1198
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Schistosoma mansoni	single-minded	0.0108	0.2203	0.2499
Echinococcus granulosus	single minded 2	0.008	0.1342	0.19
Schistosoma mansoni	phosphoglucomutase	0.0073	0.1114	0.0874
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0103	0.2038	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Onchocerca volvulus		0.0177	0.4307	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	carboxylesterase	0.0072	0.109	0.109
Trichomonas vaginalis	ribonuclease H1, putative	0.0073	0.1114	0.0625
Loa Loa (eye worm)	phosphatidylinositol 3	0.0173	0.4167	0.4167
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0054	0.0529	0.0529
Echinococcus granulosus	acetylcholinesterase	0.0072	0.109	0.1311
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0103	0.2038	1
Mycobacterium ulcerans	putative regulatory protein	0.008	0.1342	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0529	0.0529
Giardia lamblia	Ribonuclease H	0.0073	0.1114	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0082	0.1395	0.633
Brugia malayi	Protein-tyrosine phosphatase	0.019	0.4711	0.4416

Activities

Activity type	Activity value	Assay description	Source	Reference
Affinity constant (binding)	= 0.00004 uM	In vitro affinity constant against beta-2 adrenergic receptor from guinea pig trachea	ChEMBL.	6138434
Affinity constant (binding)	= 0.00004 uM	In vitro affinity constant against beta-2 adrenergic receptor from guinea pig trachea	ChEMBL.	6138434
Affinity constant (binding)	= 0.055 uM	In vitro affinity constant against beta-1 adrenergic receptor from guinea pig artia	ChEMBL.	6138434
Affinity constant (binding)	= 0.055 uM	In vitro affinity constant against beta-1 adrenergic receptor from guinea pig artia	ChEMBL.	6138434
ED50 (binding)	= 16 ug kg-1	Beta-2 adrenergic receptor blockade measured as inhibition of depressor response caused by isoprenaline in anesthetized rats when administered intravenously	ChEMBL.	6138434
ED50 (binding)	= 16 ug kg-1	Beta-2 adrenergic receptor blockade measured as inhibition of depressor response caused by isoprenaline in anesthetized rats when administered intravenously	ChEMBL.	6138434
ED50 (functional)	= 29 ug kg-1	Beta-1 adrenergic receptor blockade measured as inhibition of tachycardia caused by isoprenaline in anesthetized rats when administered intravenously	ChEMBL.	6138434
ED50 (functional)	= 29 ug kg-1	Beta-1 adrenergic receptor blockade measured as inhibition of tachycardia caused by isoprenaline in anesthetized rats when administered intravenously	ChEMBL.	6138434
Ratio (binding)	= 0.00073	Ratio of Beta-2(trachea) to Beta-1(Atria) adrenoceptor affinity constants from guinea pig	ChEMBL.	6138434
Ratio (functional)	= 0.55	Ratio of rat Beta-2 to Beta-1 adrenoceptor antagonism	ChEMBL.	6138434

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: CHEMBL39901

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 54638