TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 486.668 | Formula: C31H40N3O2+
H donors: 1 H acceptors: 1 LogP: 5.64 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C([C@](c1ccccc1)(N1CCCCC1)C)O[C@H]1C[N+]2(CCC1CC2)CCc1c[nH]c2c1cccc2
InChi: 1S/C31H40N3O2/c1-31(26-10-4-2-5-11-26,33-17-8-3-9-18-33)30(35)36-29-23-34(19-14-24(29)15-20-34)21-16-25-22-32-28-13-7-6-12-27(25)28/h2,4-7,10-13,22,24,29,32H,3,8-9,14-21,23H2,1H3/q+1/t24?,29-,31-,34?/m0/s1
InChiKey: WGOSBZASWNBYTQ-UCMBYLDGSA-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	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 multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0513	0.0692
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0149	0.1448
Entamoeba histolytica	hypothetical protein	0.0024	0.0248	0.3294
Brugia malayi	Pax transcription factor protein 2	0.0249	0.4827	1
Brugia malayi	hypothetical protein	0.0037	0.0513	0.0898
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0088	0.0001
Trypanosoma brucei	DNA polymerase kappa, putative	0.0062	0.1027	1
Toxoplasma gondii	HEAT repeat-containing protein	0.003	0.0363	0.6467
Trypanosoma brucei	DNA polymerase kappa, putative	0.0062	0.1027	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0031	0.0385	0.3746
Brugia malayi	hypothetical protein	0.0026	0.0286	0.0419
Trypanosoma brucei	DNA polymerase kappa, putative	0.0031	0.0385	0.3746
Mycobacterium ulcerans	DNA polymerase IV	0.0062	0.1027	0.5
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0248	0.2411
Entamoeba histolytica	hypothetical protein	0.0037	0.0513	0.6825
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0062	0.1027	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0088	0.0001
Trichomonas vaginalis	importin beta-1, putative	0.0024	0.0248	0.2411
Loa Loa (eye worm)	hypothetical protein	0.003	0.0363	0.0278
Brugia malayi	RNA, U transporter 1	0.0085	0.1483	0.2945
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0088	0.0001
Trypanosoma cruzi	DNA polymerase eta, putative	0.0061	0.1003	0.9771
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0536	0.5221
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0088	0.0855
Leishmania major	importin beta-1 subunit, putative	0.0024	0.0248	0.1745
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0536	0.5221
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0035	0.0467	0.0616
Brugia malayi	Ets-domain containing protein	0.0075	0.1281	0.2519
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0805	0.1515
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0035	0.0467	0.0616
Brugia malayi	hypothetical protein	0.0072	0.122	0.2391
Trypanosoma brucei	DNA polymerase eta, putative	0.0061	0.1003	0.9771
Entamoeba histolytica	hypothetical protein	0.0037	0.0513	0.6825
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0286	0.2786
Trypanosoma brucei	DNA polymerase IV, putative	0.0062	0.1027	1
Loa Loa (eye worm)	pax transcription factor protein 2	0.0249	0.4827	0.4781
Echinococcus multilocularis	importin subunit beta 1	0.003	0.0363	0.0447
Brugia malayi	Bloom's syndrome protein homolog	0.0047	0.071	0.1315
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0088	0.0855
Loa Loa (eye worm)	hypothetical protein	0.0064	0.106	0.0981
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0062	0.1027	1
Echinococcus granulosus	tumor susceptibility gene 101 protein	0.0072	0.122	0.1841
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0286	0.3913
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0042	0.0606	1
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0088	0.0001
Trypanosoma brucei	DNA polymerase kappa, putative	0.0062	0.1027	1
Echinococcus multilocularis	bloom syndrome protein	0.0047	0.071	0.1013
Trypanosoma brucei	DNA polymerase kappa, putative	0.0062	0.1027	1
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0019	0.0149	0.0101
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0019	0.0149	0.0101
Onchocerca volvulus		0.0249	0.4827	0.5
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0042	0.0606	0.5655
Giardia lamblia	DINP protein human, muc B family	0.0042	0.0606	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0149	0.0131
Schistosoma mansoni	hypothetical protein	0.0318	0.6242	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0062	0.1027	1
Brugia malayi	hypothetical protein	0.0017	0.0098	0.0022
Echinococcus granulosus	bloom syndrome protein	0.0047	0.071	0.1013
Loa Loa (eye worm)	hypothetical protein	0.0061	0.1003	0.0924
Schistosoma mansoni	tsg101-related	0.0049	0.0752	0.108
Schistosoma mansoni	tsg101-related	0.006	0.0975	0.1443
Leishmania major	hypothetical protein, conserved	0.0023	0.0224	0.1482
Trypanosoma brucei	DNA polymerase IV, putative	0.0062	0.1027	1
Schistosoma mansoni	DNA helicase recq1	0.0019	0.0149	0.0101
Loa Loa (eye worm)	fli-1 protein	0.0227	0.4388	0.4339
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0286	0.3913
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0035	0.0467	0.7315
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0088	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0805	0.0724
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0088	0.0001
Brugia malayi	ImpB/MucB/SamB family protein	0.0061	0.1003	0.1933
Trichomonas vaginalis	hypothetical protein	0.0035	0.0469	0.4564
Loa Loa (eye worm)	hypothetical protein	0.0072	0.122	0.1143
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0035	0.0467	0.0383
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0035	0.0467	0.0616
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0286	0.2786
Echinococcus granulosus	dna polymerase kappa	0.0062	0.1027	0.1527
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0536	0.0453
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0019	0.0149	0.0101
Entamoeba histolytica	tumor susceptibility gene 101 protein, putative	0.0049	0.0752	1
Leishmania major	DNA polymerase eta, putative	0.0037	0.0513	0.4639
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0025	0.0265	0.1939
Trypanosoma brucei	DNA polymerase kappa, putative	0.0062	0.1027	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0286	0.2786
Trypanosoma brucei	DNA polymerase kappa, putative	0.0062	0.1027	1
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0513	0.0692
Loa Loa (eye worm)	transcription factor SMAD2	0.0123	0.2271	0.2203
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0024	0.0248	0.2411
Trypanosoma cruzi	Vps23 core domain containing protein, putative	0.0023	0.0224	0.2177
Plasmodium vivax	importin-beta 2, putative	0.003	0.0363	0.8772
Echinococcus multilocularis	dna polymerase eta	0.0061	0.1003	0.1489
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0318	0.6242	0.6209
Plasmodium falciparum	importin beta, putative	0.003	0.0363	0.5423
Echinococcus granulosus	dna polymerase eta	0.0061	0.1003	0.1489
Schistosoma mansoni	hypothetical protein	0.0037	0.0513	0.0692
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0286	0.4667
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0025	0.0265	0.2584
Loa Loa (eye worm)	hypothetical protein	0.0503	1	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0016	0.0088	0.0855
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0035	0.0467	0.0616
Echinococcus granulosus	importin subunit beta 1	0.003	0.0363	0.0447
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0032	0.0401	1
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0075	0.1281	0.1204
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0286	0.633
Schistosoma mansoni	tsg101-related	0.006	0.0975	0.1443
Trypanosoma brucei	unspecified product	0.0024	0.0246	0.2392
Leishmania major	hypothetical protein, conserved	0.0026	0.0286	0.2165
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0805	0.0724
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0149	0.0063
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0513	0.0692
Trypanosoma brucei	DNA polymerase kappa, putative	0.0062	0.1027	1
Entamoeba histolytica	hypothetical protein	0.0037	0.0513	0.6825
Schistosoma mansoni	ets-related	0.0227	0.4388	0.6988
Loa Loa (eye worm)	MH2 domain-containing protein	0.0123	0.2271	0.2203
Echinococcus multilocularis	tumor susceptibility gene 101 protein	0.0072	0.122	0.1841
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0062	0.1027	1
Echinococcus multilocularis	dna polymerase kappa	0.0062	0.1027	0.1527
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0019	0.0149	0.1214
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0473	0.0814
Loa Loa (eye worm)	hypothetical protein	0.0143	0.266	0.2595
Trypanosoma brucei	Vps23 core domain containing protein, putative	0.0023	0.0224	0.2177
Leishmania major	DNA polymerase eta, putative	0.0061	0.1003	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0088	0.0001
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0035	0.0467	0.6207
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0018	0.0115	0.0635
Schistosoma mansoni	gabp alpha	0.0075	0.1281	0.194
Trichomonas vaginalis	DNA helicase recq, putative	0.0025	0.0265	0.2584
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0024	0.0248	0.2411
Schistosoma mansoni	hypothetical protein	0.0035	0.0473	0.0627
Trypanosoma brucei	unspecified product	0.0024	0.0246	0.2392
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0037	0.0513	1
Echinococcus multilocularis	GA binding protein alpha chain	0.0075	0.1281	0.194
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0088	0.0001
Echinococcus multilocularis	snurportin 1	0.0318	0.6242	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0805	0.1515
Entamoeba histolytica	hypothetical protein	0.0037	0.0513	0.6825
Brugia malayi	ImpB/MucB/SamB family protein	0.0035	0.0467	0.08
Brugia malayi	Importin beta-1 subunit	0.003	0.0363	0.0581
Brugia malayi	polk-prov protein	0.0038	0.0536	0.0947
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0031	0.0393	0.7193
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0606	0.5897
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0019	0.0149	0.0101
Entamoeba histolytica	recQ family helicase, putative	0.0025	0.0265	0.353
Leishmania major	DNA polymerase kappa, putative	0.0042	0.0606	0.5655
Trypanosoma brucei	DNA polymerase IV, putative	0.0056	0.0888	0.8646
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0019	0.0149	0.0063
Echinococcus granulosus	GA binding protein alpha chain	0.0075	0.1281	0.194
Brugia malayi	Ets-domain containing protein	0.0075	0.1281	0.2519
Trichomonas vaginalis	DNA helicase recq, putative	0.0047	0.071	0.6918
Brugia malayi	Fli-1 protein	0.0227	0.4388	0.9074
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0286	0.0201
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0149	0.0131
Loa Loa (eye worm)	RecQ helicase	0.0047	0.071	0.0629
Mycobacterium ulcerans	DNA polymerase IV	0.0062	0.1027	0.5
Trypanosoma cruzi	DNA polymerase eta, putative	0.0037	0.0513	0.4991
Trichomonas vaginalis	DNA helicase recq1, putative	0.0047	0.071	0.6918
Trypanosoma brucei	DNA polymerase kappa, putative	0.0031	0.0385	0.3746
Trypanosoma brucei	DNA polymerase kappa, putative	0.0062	0.1027	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0363	0.353
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0062	0.1027	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.003	0.0363	0.353
Brugia malayi	MH2 domain containing protein	0.0123	0.2271	0.4607
Schistosoma mansoni	blooms syndrome DNA helicase	0.0037	0.0509	0.0686
Schistosoma mansoni	DNA polymerase eta	0.0061	0.1003	0.1489
Schistosoma mansoni	importin beta-1	0.003	0.0363	0.0447
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0088	0.0001
Echinococcus granulosus	snurportin 1	0.0318	0.6242	1
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0016	0.0088	0.0855
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0149	0.1448
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0473	0.0389
Trichomonas vaginalis	DNA polymerase eta, putative	0.0062	0.1027	1
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0025	0.0265	0.2584
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0088	0.0001
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0041	0.0594	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0062	0.1027	1
Trypanosoma brucei	unspecified product	0.0056	0.0888	0.8646
Schistosoma mansoni	DNA helicase recq5	0.0019	0.0149	0.0101

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8.8	Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs	ChEMBL.	22047691
PPB (ADMET)	= 99.8 %	Plasma protein binding in human	ChEMBL.	22047691

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: CHEMBL1921913

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 1566190