TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 522.516 | Formula: C30H36BrNO2
H donors: 1 H acceptors: 1 LogP: 6.02 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Cc1ccccc1COCC[N+]12CCC(CC1)(CC2)C(c1ccccc1)(c1ccccc1)O.[Br-]
InChi: 1S/C30H36NO2.BrH/c1-25-10-8-9-11-26(25)24-33-23-22-31-19-16-29(17-20-31,18-21-31)30(32,27-12-4-2-5-13-27)28-14-6-3-7-15-28;/h2-15,32H,16-24H2,1H3;1H/q+1;/p-1
InChiKey: JJTVLFWIZIXSQE-UHFFFAOYSA-M

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	cholinergic receptor, muscarinic 3	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_133264	All targets in OG5_133264
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133264	All targets in OG5_133264

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	cAMP specific 3'5' cyclic phosphodiesterase	0.0081	0.0764	0.2727
Echinococcus granulosus	tar DNA binding protein	0.0064	0.0537	0.1518
Loa Loa (eye worm)	hypothetical protein	0.0184	0.2129	0.2129
Brugia malayi	serine/threonine-protein kinase 6	0.0055	0.0414	0.0414
Onchocerca volvulus		0.0776	1	1
Loa Loa (eye worm)	Smad1	0.0042	0.0252	0.0252
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0537	0.0605
Echinococcus granulosus	GPCR family 2	0.0184	0.2129	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0239	0.2867	0.2559
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0118	0.1252	0.5329
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0092	0.0913	0.3521
Plasmodium vivax	ataxin-2 like protein, putative	0.0162	0.1842	1
Leishmania major	hypothetical protein, conserved	0.0162	0.1842	0.5821
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0118	0.1252	0.1252
Loa Loa (eye worm)	hypothetical protein	0.0581	0.7401	0.7401
Brugia malayi	serine/threonine protein kinase 6	0.0055	0.0414	0.0414
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0581	0.7401	0.7401
Brugia malayi	serine/threonine kinase 12	0.0055	0.0414	0.0414
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0537	0.0605
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0184	0.2129	1
Loa Loa (eye worm)	AUR protein kinase	0.0055	0.0414	0.0414
Loa Loa (eye worm)	hypothetical protein	0.0503	0.6369	0.6369
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.0537	0.0537
Loa Loa (eye worm)	AUR protein kinase	0.0055	0.0414	0.0414
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0118	0.1252	0.2124
Brugia malayi	latrophilin 2 splice variant baaae	0.0397	0.496	0.496
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0055	0.0414	0.0864
Loa Loa (eye worm)	MH2 domain-containing protein	0.0622	0.7955	0.7955
Schistosoma mansoni	serine/threonine protein kinase	0.0055	0.0414	0.0344
Echinococcus multilocularis	GPCR, family 2	0.0184	0.2129	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0042	0.0252	0.0252
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0073	0.0654	0.2145
Brugia malayi	N-terminal motif family protein	0.0404	0.5056	0.5056
Brugia malayi	TAR-binding protein	0.0064	0.0537	0.0537
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0092	0.0913	0.3521
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0184	0.2129	0.2129
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0776	1	1
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0092	0.0913	0.3521
Echinococcus granulosus	aurora kinase A	0.0055	0.0414	0.0864
Brugia malayi	MH2 domain containing protein	0.0622	0.7955	0.7955
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0118	0.1252	0.5329
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0913	0.0913
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1842	0.1842
Brugia malayi	MH1 domain containing protein	0.0042	0.0252	0.0252
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0776	1	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0118	0.1252	0.5869
Plasmodium falciparum	ataxin-2 like protein, putative	0.0162	0.1842	1
Brugia malayi	hypothetical protein	0.0105	0.1079	0.1079
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0118	0.1252	0.3416
Brugia malayi	MH1 domain containing protein	0.0042	0.0252	0.0252
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0776	1	1
Brugia malayi	MH2 domain containing protein	0.0042	0.0252	0.0252
Schistosoma mansoni	hypothetical protein	0.0184	0.2129	0.3986
Trypanosoma cruzi	PAB1-binding protein , putative	0.0162	0.1842	0.5821
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0776	1	1
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0118	0.1252	0.5869
Loa Loa (eye worm)	hypothetical protein	0.0404	0.5056	0.5056
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0776	1	1
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0092	0.0913	0.052
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0776	1	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0162	0.1842	0.5821
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0184	0.2129	0.2129
Loa Loa (eye worm)	AUR protein kinase	0.0055	0.0414	0.0414
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0118	0.1252	0.3416
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.0537	0.0537
Schistosoma mansoni	hypothetical protein	0.0184	0.2129	0.3986
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0776	1	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0118	0.1252	0.5329
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0118	0.1252	0.3416
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0537	0.0605
Loa Loa (eye worm)	MH2 domain-containing protein	0.0042	0.0252	0.0252
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0537	0.0605
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0184	0.2129	1
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0081	0.0764	0.2727
Schistosoma mansoni	hypothetical protein	0.0184	0.2129	0.3986
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0537	0.6821	1
Brugia malayi	isocitrate dehydrogenase	0.0118	0.1252	0.1252
Echinococcus multilocularis	aurora kinase A	0.0055	0.0414	0.0864
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0239	0.2867	0.2559
Leishmania major	hypothetical protein, conserved	0.0239	0.2867	1
Brugia malayi	MH2 domain containing protein	0.0042	0.0252	0.0252
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0537	0.0605
Brugia malayi	Latrophilin receptor protein 2	0.0184	0.2129	0.2129
Trypanosoma cruzi	PAB1-binding protein , putative	0.0162	0.1842	0.5821
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	0.0081	0.0764	0.0764
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0055	0.0414	0.0864
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0776	1	1
Schistosoma mansoni	hypothetical protein	0.0073	0.0654	0.0855
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0581	0.7401	0.7401
Plasmodium falciparum	ataxin-2 like protein, putative	0.0162	0.1842	1
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0081	0.0764	0.0764
Brugia malayi	RNA binding protein	0.0064	0.0537	0.0537
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0184	0.2129	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0162	0.1842	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0776	1	1
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0239	0.2867	1
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0092	0.0913	0.3521
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0118	0.1252	0.5329
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.0537	0.0537
Toxoplasma gondii	isocitrate dehydrogenase	0.0118	0.1252	0.5869
Brugia malayi	Isocitrate dehydrogenase	0.0118	0.1252	0.1252
Loa Loa (eye worm)	hypothetical protein	0.0397	0.496	0.496
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0184	0.2129	1
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0118	0.1252	0.3416
Schistosoma mansoni	hypothetical protein	0.0184	0.2129	0.3986
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0118	0.1252	0.3416
Brugia malayi	hypothetical protein	0.0162	0.1842	0.1842
Schistosoma mansoni	hypothetical protein	0.0397	0.496	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0622	0.7955	0.7955
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.0537	0.1518
Echinococcus multilocularis	isocitrate dehydrogenase	0.0118	0.1252	0.5329
Toxoplasma gondii	isocitrate dehydrogenase	0.0118	0.1252	0.5869
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0776	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0239	0.2867	1
Loa Loa (eye worm)	hypothetical protein	0.0503	0.6369	0.6369
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0118	0.1252	0.5329
Trypanosoma cruzi	hypothetical protein, conserved	0.0239	0.2867	1
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0092	0.0913	0.1403
Loa Loa (eye worm)	RNA binding protein	0.0064	0.0537	0.0537
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0073	0.0654	0.2145
Schistosoma mansoni	protein kinase	0.0055	0.0414	0.0344
Brugia malayi	Smad1	0.0042	0.0252	0.0252
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0776	1	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0581	0.7401	0.7401
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0092	0.0913	0.3492

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 13 uM	Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay	ChEMBL.	19317446
Kd (functional)	= 8.4	Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay	ChEMBL.	19317446

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: CHEMBL491246

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 989956