TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 355.86 | Formula: C17H26ClN3O3
H donors: 2 H acceptors: 2 LogP: 2.39 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)N1CCC(CC1)NCCNC(=O)c1ccccc1.Cl
InChi: 1S/C17H25N3O3.ClH/c1-2-23-17(22)20-12-8-15(9-13-20)18-10-11-19-16(21)14-6-4-3-5-7-14;/h3-7,15,18H,2,8-13H2,1H3,(H,19,21);1H
InChiKey: YIWXEUIRYNIJHG-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133264	All targets in OG5_133264
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133264	All targets in OG5_133264
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0569	0.0569
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0074	0.0074
Brugia malayi	CXXC zinc finger family protein	0.0056	0.0574	0.1589
Schistosoma mansoni	hypothetical protein	0.0031	0.0255	0.0255
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.0089	0.0089
Schistosoma mansoni	hypothetical protein	0.0015	0.0052	0.0052
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0031	0.0256	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0739	0.1174
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0025	0.0183	0.0183
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1964	0.6379
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1964	0.6379
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.2077	0.6751
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0338	0.0537
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0255	0.0405
Brugia malayi	latrophilin 2 splice variant baaae	0.0066	0.0711	0.205
Schistosoma mansoni	hypothetical protein	0.0165	0.1978	0.1978
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0031	0.0256	0.0217
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0056	0.0574	0.0912
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0031	0.0256	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0097	0.1103	0.3375
Echinococcus granulosus	GPCR family 2	0.0031	0.0255	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0255	0.0405
Loa Loa (eye worm)	hypothetical protein	0.0503	0.6297	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0031	0.0256	1
Schistosoma mansoni	bromodomain containing protein	0.0068	0.0732	0.0732
Echinococcus multilocularis	cpg binding protein	0.0061	0.0638	0.0602
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.3065	1
Loa Loa (eye worm)	bromodomain containing protein	0.0021	0.0125	0.0199
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1964	0.6379
Brugia malayi	Isocitrate dehydrogenase	0.0031	0.0256	0.0514
Schistosoma mansoni	hypothetical protein	0.0792	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0569	0.0532
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0089	0.0142
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0569	0.0569
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0025	0.0183	0.0144
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0018	0.0089	0.005
Echinococcus granulosus	zinc finger protein	0.0026	0.019	0.0151
Schistosoma mansoni	zinc finger protein	0.0015	0.0052	0.0052
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0569	0.1572
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0064	0.0687	0.0651
Loa Loa (eye worm)	histone methyltransferase	0.0017	0.0083	0.0131
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.2077	0.6751
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1964	0.6379
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0044	0.042	0.0681
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0017	0.0083	0.0044
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0255	0.0217
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0255	0.0512
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0255	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0412	0.0654
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0031	0.0256	1
Echinococcus multilocularis	zinc finger protein	0.0026	0.019	0.0151
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0017	0.0083	0.0044
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.3065	1
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0017	0.0074	0.0035
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.3065	1
Schistosoma mansoni	zinc finger protein	0.0026	0.019	0.019
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0711	0.1128
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0044	0.042	0.0383
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0569	0.0904
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.025	0.3065	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0137	0.161	0.1577
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0255	0.0217
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0569	0.0569
Schistosoma mansoni	hypothetical protein	0.002	0.0118	0.0118
Echinococcus multilocularis	isocitrate dehydrogenase	0.0031	0.0256	0.0217
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.025	0.3065	0.4868
Onchocerca volvulus	Glucosylceramidase homolog	0.0164	0.1964	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.0308	0.027
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0097	0.1103	0.1752
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0118	0.1372	0.1372
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0018	0.0089	0.0089
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.0347	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1964	0.6379
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0255	0.0512
Schistosoma mansoni	cpg binding protein	0.0061	0.0638	0.0638
Schistosoma mansoni	hypothetical protein	0.0031	0.0255	0.0255
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0031	0.0256	0.0406
Plasmodium vivax	mitochondrial ribosomal protein L41, putative	0.022	0.2676	1
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0255	0.0217
Brugia malayi	Bromodomain containing protein	0.0041	0.0381	0.0938
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.0347	0.0377
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0569	0.0532
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0569	0.0532
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0044	0.042	0.1304
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0044	0.042	0.0681
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.3065	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0018	0.0089	0.005
Plasmodium falciparum	mitochondrial ribosomal protein L41, putative	0.022	0.2676	1
Schistosoma mansoni	hypothetical protein	0.0066	0.0711	0.0711
Schistosoma mansoni	hypothetical protein	0.0165	0.1978	0.1978
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.0308	0.027
Schistosoma mansoni	hypothetical protein	0.0031	0.0255	0.0255
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0044	0.042	0.1304
Loa Loa (eye worm)	acetyltransferase	0.0143	0.1689	0.2683
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0031	0.0256	0.0217
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0031	0.0256	0.0256
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.0347	0.5
Schistosoma mansoni	cpg binding protein	0.0056	0.0574	0.0574
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.3065	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0143	0.1689	0.5354
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0014	0.0039	0.0039
Echinococcus granulosus	fetal alzheimer antigen falz	0.0025	0.0183	0.0144
Toxoplasma gondii	60S ribosomal protein L27, putative	0.022	0.2676	1
Brugia malayi	Bromodomain containing protein	0.0079	0.0877	0.2612
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0074	0.0074
Echinococcus granulosus	cpg binding protein	0.0061	0.0638	0.0602
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0044	0.042	0.0681
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0031	0.0256	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0143	0.1689	0.1657
Brugia malayi	PHD-finger family protein	0.0031	0.0256	0.0515
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0017	0.0074	0.0035
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0569	0.0532
Echinococcus multilocularis	geminin	0.0165	0.1978	0.1947
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1964	0.6379
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0031	0.0256	0.0217
Brugia malayi	isocitrate dehydrogenase	0.0031	0.0256	0.0514
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0476	0.0756
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0031	0.0256	0.0217
Schistosoma mansoni	hypothetical protein	0.0031	0.0255	0.0255
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0064	0.0687	0.0651
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0118	0.0188
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0097	0.1103	0.3375
Loa Loa (eye worm)	hypothetical protein	0.0503	0.6297	1
Schistosoma mansoni	cpg binding protein	0.0061	0.0638	0.0638
Echinococcus granulosus	geminin	0.0165	0.1978	0.1947
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.3065	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0255	0.0217
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1964	0.6379
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0031	0.0256	0.5
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0143	0.1689	0.1689
Echinococcus multilocularis	dnaJ subfamily B	0.0792	1	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0111	0.1284	0.425
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0031	0.0256	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1103	0.1752

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 12.39 um	PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: Agonist NMS competition at M3. (Class of assay: confirmatory) [Related pubchem assays: 1488 (Discovery of novel allosteric modulators of the M1 muscarinic receptor: Agonist Confirmation Assay), 626 (Discovery of Novel Allosteric Modulators of the M1 Muscarinic Receptor: Agonist Primary Screen)]	ChEMBL.	No reference
EC50 (functional)	= 21.44 um	PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: Agonist NMS competition at M4. (Class of assay: confirmatory) [Related pubchem assays: 626, 1488, 1741 ]	ChEMBL.	No reference
EC50 (functional)	= 28.03 um	PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: Agonist NMS competition at M2. (Class of assay: confirmatory) [Related pubchem assays: 626 (Discovery of Novel Allosteric Modulators of the M1 Muscarinic Receptor: Agonist Primary Screen), 1488 (Discovery of novel allosteric modulators of the M1 muscarinic receptor: Agonist Confirmation Assay)]	ChEMBL.	No reference
EC50 (binding)	= 36.48 um	PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: Agonist NMS binding at M1. (Class of assay: confirmatory) [Related pubchem assays: 626 ]	ChEMBL.	No reference
EC50 (functional)	= 64.58 um	PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: Agonist NMS competition at M5. (Class of assay: confirmatory) [Related pubchem assays: 1488 (Discovery of novel allosteric modulators of the M1 muscarinic receptor: Agonist Confirmation Assay), 626 (Discovery of Novel Allosteric Modulators of the M1 Muscarinic Receptor: Agonist Primary Screen)]	ChEMBL.	No reference
Potency (functional)	3.9811 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1535797

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1387304