TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 359.421 | Formula: C22H21N3O2
H donors: 0 H acceptors: 2 LogP: 2.68 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cn1ncc(c1)c1ccc(cc1)CN1c2ccccc2C2(C1=O)CCCO2
InChi: 1S/C22H21N3O2/c1-24-15-18(13-23-24)17-9-7-16(8-10-17)14-25-20-6-3-2-5-19(20)22(21(25)26)11-4-12-27-22/h2-3,5-10,13,15H,4,11-12,14H2,1H3
InChiKey: OBKCBMVNFREILN-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	cholinergic receptor, muscarinic 1	Starlite/ChEMBL	References

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
Brugia malayi	Thioredoxin reductase	0.0069	0.2339	0.5198
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0034	0.0793	0.0775
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0598	0.1328
Loa Loa (eye worm)	hypothetical protein	0.004	0.1085	0.2412
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0034	0.0793	0.0694
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0157	0.6219	0.8833
Trichomonas vaginalis	6-phosphofructokinase, putative	0.0032	0.0712	0.0851
Toxoplasma gondii	6-phosphofructokinase	0.0032	0.0712	0.178
Trichomonas vaginalis	phosphofructokinase, putative	0.0118	0.4499	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0157	0.6219	0.8837
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0032	0.0712	1
Toxoplasma gondii	phosphofructokinase domain-containing protein	0.0032	0.0712	0.178
Echinococcus granulosus	inositol monophosphatase 1	0.0027	0.0508	0.0406
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0118	0.4499	0.6244
Schistosoma mansoni	lamin	0.0029	0.0598	0.0554
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0118	0.4499	0.6231
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0032	0.0712	0.178
Mycobacterium tuberculosis	Probable reductase	0.0157	0.6219	0.8837
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0027	0.0508	0.0357
Echinococcus granulosus	intermediate filament protein	0.0029	0.0598	0.0497
Trichomonas vaginalis	phosphofructokinase, putative	0.0032	0.0712	0.0851
Loa Loa (eye worm)	thioredoxin reductase	0.0069	0.2339	0.5198
Trichomonas vaginalis	phosphofructokinase, putative	0.0032	0.0712	0.0851
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0034	0.0793	0.0694
Brugia malayi	6-phosphofructokinase	0.0118	0.4499	1
Echinococcus multilocularis	lamin	0.0029	0.0598	0.0497
Entamoeba histolytica	phosphofructokinase, putative	0.0118	0.4499	1
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0018	0.0081	0.0181
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0027	0.0508	0.0357
Echinococcus multilocularis	lamin dm0	0.0029	0.0598	0.0497
Mycobacterium tuberculosis	Probable dehydrogenase	0.0157	0.6219	0.8837
Trichomonas vaginalis	inositol monophosphatase, putative	0.0027	0.0508	0.0357
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0027	0.0508	0.0357
Schistosoma mansoni	lamin	0.0029	0.0598	0.0554
Echinococcus multilocularis	musashi	0.0029	0.0598	0.0497
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0034	0.0793	0.0694
Plasmodium vivax	6-phosphofructokinase, putative	0.0032	0.0712	0.178
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0024	0.036	0.0256
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0036	0.0887	0.1972
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0118	0.4499	1
Trypanosoma brucei	trypanothione reductase	0.0069	0.2339	0.4781
Plasmodium falciparum	thioredoxin reductase	0.0069	0.2339	1
Schistosoma mansoni	cellular tumor antigen P53	0.0036	0.0875	0.0867
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0034	0.0793	0.0694
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0118	0.4499	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0598	0.1328
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0024	0.036	0.0256
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0069	0.2339	0.2985
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0032	0.0712	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0157	0.6219	0.8837
Mycobacterium tuberculosis	Probable oxidoreductase	0.0175	0.699	1
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0032	0.0712	0.0851
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0598	0.1328
Loa Loa (eye worm)	6-phosphofructokinase	0.0118	0.4499	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0025	0.0388	0.0863
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0157	0.6219	0.8837
Echinococcus granulosus	lamin	0.0029	0.0598	0.0497
Loa Loa (eye worm)	glutathione reductase	0.0069	0.2339	0.5198
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0036	0.0887	0.1972
Plasmodium falciparum	glutathione reductase	0.0069	0.2339	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0024	0.036	0.0286
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0598	0.1328
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0034	0.0793	0.0775
Onchocerca volvulus		0.0036	0.0875	0.0317
Loa Loa (eye worm)	inositol-1	0.0027	0.0508	0.1128
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0024	0.0382	0.0034
Leishmania major	ATP-dependent phosphofructokinase	0.0118	0.4499	1
Toxoplasma gondii	phosphofructokinase PFKII	0.0032	0.0712	0.178
Plasmodium falciparum	ATP-dependent 6-phosphofructokinase	0.0032	0.0712	0.178
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0034	0.0793	0.1763
Echinococcus granulosus	thioredoxin glutathione reductase	0.0069	0.2339	0.2257
Echinococcus granulosus	lamin dm0	0.0029	0.0598	0.0497
Echinococcus multilocularis	6 phosphofructokinase	0.0118	0.4499	0.444
Plasmodium vivax	6-phosphofructokinase, putative	0.0032	0.0712	0.178
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0598	0.0554
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0118	0.4499	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0574	0.1276
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0027	0.0508	0.0357
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0027	0.0508	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0887	0.1972
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0034	0.0793	0.0775
Schistosoma mansoni	inositol monophosphatase	0.0027	0.0508	0.0453
Plasmodium vivax	ataxin-2 like protein, putative	0.004	0.1085	0.3664
Trypanosoma cruzi	PAB1-binding protein , putative	0.004	0.1085	0.1752
Plasmodium falciparum	ataxin-2 like protein, putative	0.004	0.1085	0.3664
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0027	0.0508	0.0357
Toxoplasma gondii	LsmAD domain-containing protein	0.004	0.1085	0.3664
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0024	0.036	0.08
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0027	0.0508	0.0747
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0388	0.0863
Schistosoma mansoni	hypothetical protein	0.0184	0.74	0.8229
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0875	0.1945
Schistosoma mansoni	6-phosphofructokinase	0.0118	0.4499	0.4957
Trichomonas vaginalis	phosphofructokinase, putative	0.0118	0.4499	1
Leishmania major	trypanothione reductase	0.0069	0.2339	0.4781
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0018	0.0081	0.0181
Echinococcus granulosus	6 phosphofructokinase	0.0118	0.4499	0.444
Trypanosoma brucei	PAB1-binding protein , putative	0.004	0.1085	0.1752
Echinococcus multilocularis	tumor protein p63	0.0243	1	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0069	0.2339	0.4781
Schistosoma mansoni	6-phosphofructokinase	0.0118	0.4499	0.4957
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0036	0.0887	0.1972
Brugia malayi	6-phosphofructokinase	0.0118	0.4499	1
Plasmodium vivax	thioredoxin reductase, putative	0.0069	0.2339	1
Brugia malayi	hypothetical protein	0.004	0.1085	0.2412
Brugia malayi	phosphofructokinase	0.0118	0.4499	1
Schistosoma mansoni	hypothetical protein	0.0025	0.0388	0.0318
Loa Loa (eye worm)	phosphofructokinase	0.0118	0.4499	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0175	0.699	1
Brugia malayi	Inositol-1	0.0027	0.0508	0.1128
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0069	0.2339	0.2257
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0034	0.0793	0.1763
Mycobacterium ulcerans	6-phosphofructokinase	0.0118	0.4499	1
Chlamydia trachomatis	fructose-6-phosphate phosphotransferase	0.0032	0.0712	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0027	0.0508	1
Schistosoma mansoni	inositol monophosphatase	0.0027	0.0508	0.0453
Trichomonas vaginalis	phosphofructokinase, putative	0.0032	0.0712	0.0851
Brugia malayi	glutathione reductase	0.0069	0.2339	0.5198
Loa Loa (eye worm)	6-phosphofructokinase	0.0118	0.4499	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0157	0.6219	0.8837
Brugia malayi	hypothetical protein	0.0026	0.0456	0.1014
Echinococcus multilocularis	inositol monophosphatase 1	0.0027	0.0508	0.0406
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0175	0.699	1
Brugia malayi	intermediate filament protein	0.0029	0.0598	0.1328
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0027	0.0508	0.0357
Onchocerca volvulus		0.0228	0.9347	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0175	0.699	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.004	0.1085	0.1752
Echinococcus granulosus	geminin	0.0184	0.74	0.7372
Trichomonas vaginalis	phosphofructokinase, putative	0.0032	0.0712	0.0851
Trichomonas vaginalis	phosphofructokinase, putative	0.0118	0.4499	1
Entamoeba histolytica	phosphofructokinase, putative	0.0118	0.4499	1
Schistosoma mansoni	hypothetical protein	0.0184	0.74	0.8229
Toxoplasma gondii	thioredoxin reductase	0.0069	0.2339	1
Leishmania major	hypothetical protein, conserved	0.004	0.1085	0.1752
Trichomonas vaginalis	phosphofructokinase, putative	0.0032	0.0712	0.0851
Trichomonas vaginalis	phosphofructokinase, putative	0.0118	0.4499	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.004	0.1085	0.3664
Entamoeba histolytica	pyrophosphate-dependent phosphofructokinase	0.0032	0.0712	0.0513
Echinococcus multilocularis	geminin	0.0184	0.74	0.7372
Plasmodium vivax	glutathione reductase, putative	0.0069	0.2339	1
Entamoeba histolytica	phosphofructokinase, putative	0.0118	0.4499	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0032	0.0712	0.0851

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	> 10 uM	Positive allosteric modulation of human muscarinic M1 receptor	ChEMBL.	23416001
Emax (binding)	= 43 %	Positive allosteric modulation of human muscarinic M1 receptor relative to acetylcholine	ChEMBL.	23416001

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: CHEMBL2333877

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 1733975