TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.54 | Formula: C27H31NO3
H donors: 1 H acceptors: 0 LogP: 5.46 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1OCCNCC1Cc2ccccc2C(C1)c1ccccc1)OC
InChi: 1S/C27H31NO3/c1-29-25-13-8-14-26(30-2)27(25)31-16-15-28-19-20-17-22-11-6-7-12-23(22)24(18-20)21-9-4-3-5-10-21/h3-14,20,24,28H,15-19H2,1-2H3
InChiKey: BJGAWQMDTQOSCU-UHFFFAOYSA-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 alpha 1A	Starlite/ChEMBL	References
Rattus norvegicus	Alpha-1d adrenergic receptor	Starlite/ChEMBL	References
Rattus norvegicus	Alpha-1b adrenergic receptor	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1B	Starlite/ChEMBL	References
Rattus norvegicus	Alpha-1a adrenergic receptor	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1D	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	Alpha-1D adrenergic receptor, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma mansoni	amine GPCR	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	Octopamine receptor, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133249	All targets in OG5_133249

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	FMRFamide receptor, putative	Alpha-1a adrenergic receptor	466 aa	374 aa	19.5 %
Onchocerca volvulus		Alpha-1b adrenergic receptor	515 aa	429 aa	20.3 %
Echinococcus granulosus	g protein coupled receptor	Alpha-1a adrenergic receptor	466 aa	414 aa	20.5 %
Echinococcus granulosus	rhodopsin orphan GPCR	Alpha-1a adrenergic receptor	466 aa	418 aa	20.3 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Alpha-1a adrenergic receptor	466 aa	443 aa	31.2 %
Echinococcus granulosus	biogenic amine 5HT receptor	Alpha-1a adrenergic receptor	466 aa	418 aa	30.4 %
Echinococcus multilocularis	g protein coupled receptor	Alpha-1a adrenergic receptor	466 aa	398 aa	21.4 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Alpha-1a adrenergic receptor	466 aa	386 aa	31.6 %
Echinococcus multilocularis	neuropeptide Y receptor	Alpha-1a adrenergic receptor	466 aa	419 aa	19.6 %
Echinococcus granulosus	g protein coupled receptor	Alpha-1a adrenergic receptor	466 aa	399 aa	20.8 %
Echinococcus multilocularis	g protein coupled receptor	Alpha-1a adrenergic receptor	466 aa	414 aa	20.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0845	0.7544	0.7544
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.1066	1	1
Brugia malayi	glutathione reductase	0.0264	0.1082	0.0517
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0221	0.0596	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.1066	1	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0221	0.0596	0.5
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0221	0.0596	0.0596
Toxoplasma gondii	thioredoxin reductase	0.0264	0.1082	1
Schistosoma mansoni	uridine phosphorylase	0.0221	0.0596	0.0596
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0264	0.1082	0.1082
Schistosoma mansoni	purine nucleoside phosphorylase	0.1066	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.1066	1	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0221	0.0596	0.0596
Leishmania major	trypanothione reductase	0.0264	0.1082	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.1066	1	1
Plasmodium falciparum	thioredoxin reductase	0.0264	0.1082	1
Chlamydia trachomatis	AMP nucleosidase	0.0221	0.0596	0.5
Echinococcus multilocularis	uridine phosphorylase 1	0.0221	0.0596	0.0596
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.1066	1	1
Schistosoma mansoni	amine GPCR	0.082	0.7263	0.7263
Echinococcus multilocularis	purine nucleoside phosphorylase	0.1066	1	1
Loa Loa (eye worm)	glutathione reductase	0.0264	0.1082	0.1435
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0221	0.0596	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.1066	1	1
Loa Loa (eye worm)	thioredoxin reductase	0.0264	0.1082	0.1435
Echinococcus granulosus	thioredoxin glutathione reductase	0.0264	0.1082	0.1082
Echinococcus granulosus	purine nucleoside phosphorylase	0.1066	1	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0221	0.0596	0.5
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.1066	1	1
Echinococcus granulosus	uridine phosphorylase 1	0.0221	0.0596	0.0596
Loa Loa (eye worm)	hypothetical protein	0.0845	0.7544	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.1066	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.1066	1	1
Plasmodium vivax	thioredoxin reductase, putative	0.0264	0.1082	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.1066	1	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0221	0.0596	0.0596
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0264	0.1082	0.0517
Echinococcus granulosus	purine nucleoside phosphorylase	0.1066	1	1
Treponema pallidum	uridine phosphorylase (udp)	0.0221	0.0596	0.5
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0221	0.0596	0.0596
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0845	0.7544	0.7544
Echinococcus granulosus	inosine guanosine and xanthosine phosphorylase	0.0845	0.7544	0.7544
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.1066	1	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.1066	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.1066	1	1
Loa Loa (eye worm)	uridine phosphorylase	0.0221	0.0596	0.0791
Schistosoma mansoni	uridine phosphorylase	0.0221	0.0596	0.0596
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0221	0.0596	0.0596
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0221	0.0596	0.5
Plasmodium vivax	glutathione reductase, putative	0.0264	0.1082	1
Brugia malayi	Thioredoxin reductase	0.0264	0.1082	0.0517
Schistosoma mansoni	purine nucleoside phosphorylase	0.1066	1	1
Plasmodium falciparum	glutathione reductase	0.0264	0.1082	1
Trypanosoma brucei	trypanothione reductase	0.0264	0.1082	1
Treponema pallidum	pfs protein (pfs)	0.0221	0.0596	0.5
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.1066	1	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0221	0.0596	0.5
Mycobacterium leprae	Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP)	0.1066	1	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0221	0.0596	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.1066	1	1
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.0221	0.0596	0.0791
Trypanosoma cruzi	trypanothione reductase, putative	0.0264	0.1082	1
Entamoeba histolytica	hypothetical protein	0.0221	0.0596	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.1066	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (functional)	= 6.54	Antagonistic affinity tested against isolated Rat Prostate Alpha-1A adrenergic receptor	ChEMBL.	11931617
Kd (functional)	= 6.75	Antagonistic affinity tested against isolated Rat Prostatic Vas Deferens Alpha-1A adrenergic receptor	ChEMBL.	11931617
Kd (functional)	= 6.96	Antagonistic affinity tested against isolated Rat Spleen Alpha-1B adrenergic receptor	ChEMBL.	11931617
Kd (functional)	= 7.04	Antagonistic affinity tested against isolated Rat Thoracic Aorta Alpha-1D adrenergic receptor	ChEMBL.	11931617
Ki (binding)	= -9.29	Affinity constant on CHO cells expressing Human recombinant Alpha-1A adrenergic receptor	ChEMBL.	11931617
Ki (binding)	= -8.2	Affinity constant on CHO cells expressing Human recombinant 5-hydroxytryptamine receptor 1A	ChEMBL.	11931617
Ki (binding)	= -7.91	Affinity constant on CHO cells expressing Human recombinant Alpha-1B adrenergic receptor	ChEMBL.	11931617
Ki (binding)	= -7.77	Affinity constant on CHO cells expressing Human recombinant Alpha-1D adrenergic receptor	ChEMBL.	11931617
Log Ki (binding)	= 7.77	Affinity constant on CHO cells expressing Human recombinant Alpha-1D adrenergic receptor	ChEMBL.	11931617
Log Ki (binding)	= 7.91	Affinity constant on CHO cells expressing Human recombinant Alpha-1B adrenergic receptor	ChEMBL.	11931617
Log Ki (binding)	= 8.2	Affinity constant on CHO cells expressing Human recombinant 5-hydroxytryptamine receptor 1A	ChEMBL.	11931617
Log Ki (binding)	= 9.29	Affinity constant on CHO cells expressing Human recombinant Alpha-1A adrenergic receptor	ChEMBL.	11931617
pA2 (functional)	= 6.54	Antagonistic affinity tested against isolated Rat Prostate Alpha-1A adrenergic receptor	ChEMBL.	11931617
pA2 (functional)	= 6.75	Antagonistic affinity tested against isolated Rat Prostatic Vas Deferens Alpha-1A adrenergic receptor	ChEMBL.	11931617
pA2 (functional)	= 6.96	Antagonistic affinity tested against isolated Rat Spleen Alpha-1B adrenergic receptor	ChEMBL.	11931617
pA2 (functional)	= 7.04	Antagonistic affinity tested against isolated Rat Thoracic Aorta Alpha-1D adrenergic receptor	ChEMBL.	11931617
Ratio (binding)	= 5	Difference in antagonistic potency between functional and radioligand binding assay	ChEMBL.	11931617
Ratio (binding)	= 9	Difference in antagonistic potency between functional and radioligand binding assay	ChEMBL.	11931617
Ratio (binding)	= 142	Difference in antagonistic potency between functional and radioligand binding assay	ChEMBL.	11931617

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: CHEMBL42231

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 61541