TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 204.272 | Formula: C11H16N4
H donors: 0 H acceptors: 3 LogP: 0.32 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CCc1nncc(n1)[C@H]1CN2C[C@@H]1CC2
InChi: 1S/C11H16N4/c1-2-11-13-10(5-12-14-11)9-7-15-4-3-8(9)6-15/h5,8-9H,2-4,6-7H2,1H3/t8-,9-/m0/s1
InChiKey: NGXHVRKAFXBUNB-IUCAKERBSA-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
Rattus norvegicus	Muscarinic acetylcholine receptor	Starlite/ChEMBL	No 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	Octopamine receptor, putative	Muscarinic acetylcholine receptor	466 aa	462 aa	26.8 %
Loa Loa (eye worm)	TYRA-2 protein	Muscarinic acetylcholine receptor	466 aa	497 aa	24.7 %
Onchocerca volvulus		Muscarinic acetylcholine receptor	466 aa	472 aa	24.6 %
Onchocerca volvulus	RB1-inducible coiled-coil protein 1 homolog	Muscarinic acetylcholine receptor	466 aa	505 aa	26.9 %
Schistosoma mansoni	biogenic amine receptor	Muscarinic acetylcholine receptor	466 aa	484 aa	24.4 %
Onchocerca volvulus	Glycoprotein hormone beta 5 homolog	Muscarinic acetylcholine receptor	466 aa	493 aa	34.7 %
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	Muscarinic acetylcholine receptor	466 aa	510 aa	29.8 %
Echinococcus granulosus	g protein coupled receptor	Muscarinic acetylcholine receptor	466 aa	480 aa	18.5 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Muscarinic acetylcholine receptor	466 aa	461 aa	23.9 %
Echinococcus granulosus	alpha 1A adrenergic receptor	Muscarinic acetylcholine receptor	466 aa	459 aa	20.0 %
Schistosoma mansoni	growth hormone secretagogue receptor	Muscarinic acetylcholine receptor	466 aa	462 aa	19.9 %
Schistosoma japonicum	Octopamine receptor 1, putative	Muscarinic acetylcholine receptor	466 aa	412 aa	22.6 %
Schistosoma mansoni	biogenic amine receptor	Muscarinic acetylcholine receptor	466 aa	463 aa	24.2 %
Echinococcus multilocularis	alpha 1A adrenergic receptor	Muscarinic acetylcholine receptor	466 aa	459 aa	21.1 %
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	Muscarinic acetylcholine receptor	466 aa	461 aa	26.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0111	1	1
Brugia malayi	nuclear receptor NHR-88	0.0111	1	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0052	0.2277	0.2277
Loa Loa (eye worm)	DR-78	0.0052	0.2277	0.2277
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0111	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0059	0.3104	0.1071
Brugia malayi	nuclear hormone receptor	0.0111	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0111	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0111	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0111	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0111	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0111	1	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.3104	0.3104
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0111	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2277	0.2277
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0111	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0111	1	1
Brugia malayi	steroid hormone receptor	0.0111	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0111	1	1
Brugia malayi	nuclear receptor RXR	0.0059	0.3104	0.3104
Onchocerca volvulus		0.0111	1	1
Brugia malayi	hypothetical protein	0.0052	0.2277	0.2277
Schistosoma mansoni	thyroid hormone receptor	0.0111	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0052	0.2277	0.2277
Schistosoma mansoni	retinoic acid receptor RXR	0.0111	1	1
Brugia malayi	conserved hypotetical protein	0.0052	0.2277	0.2277
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0111	1	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0052	0.2277	0.2277
Loa Loa (eye worm)	hypothetical protein	0.0111	1	1
Brugia malayi	hypothetical protein	0.0052	0.2277	0.2277
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0111	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0111	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2277	0.2277
Loa Loa (eye worm)	hypothetical protein	0.0059	0.3104	0.3104
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0059	0.3104	0.1071
Schistosoma mansoni	nuclear hormone receptor	0.0111	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0111	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0111	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0111	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0059	0.3104	0.1071
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0111	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2277	0.2277
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0111	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0111	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0111	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0111	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0111	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0111	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0111	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0111	1	1
Brugia malayi	hypothetical protein	0.0059	0.3104	0.3104
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0111	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0111	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0111	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0111	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2277	0.2277
Brugia malayi	tailless protein	0.0052	0.2277	0.2277
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0111	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0111	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0111	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0111	1	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0052	0.2277	0.2277
Loa Loa (eye worm)	hypothetical protein	0.0111	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0059	0.3104	0.3104
Loa Loa (eye worm)	hypothetical protein	0.0111	1	1
Brugia malayi	nuclear receptor NHR-67	0.0052	0.2277	0.2277
Echinococcus multilocularis	ecdysone induced protein 78C	0.0111	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0111	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0111	1	1
Loa Loa (eye worm)	hypothetical protein	0.0111	1	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0052	0.2277	0.2277
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0111	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0111	1	1
Loa Loa (eye worm)	hypothetical protein	0.0111	1	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0052	0.2277	0.2277
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2277	0.2277
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0052	0.2277	0.2277
Loa Loa (eye worm)	hypothetical protein	0.0111	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0111	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0059	0.3104	0.3104
Loa Loa (eye worm)	hypothetical protein	0.0059	0.3104	0.3104
Loa Loa (eye worm)	hypothetical protein	0.0059	0.3104	0.3104
Brugia malayi	Nuclear hormone receptor E75	0.0052	0.2277	0.2277
Loa Loa (eye worm)	hypothetical protein	0.0059	0.3104	0.3104
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0111	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0111	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0111	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2277	0.2277
Echinococcus multilocularis	FTZ F1 alpha	0.0111	1	1
Loa Loa (eye worm)	hypothetical protein	0.0111	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2277	0.2277
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2277	0.2277
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2277	0.2277
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0111	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2277	0.2277
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0111	1	1
Brugia malayi	nuclear hormone receptor	0.0052	0.2277	0.2277
Brugia malayi	hypothetical protein	0.0059	0.3104	0.3104
Brugia malayi	nuclear receptor RXR	0.0052	0.2277	0.2277
Loa Loa (eye worm)	hypothetical protein	0.0111	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0111	1	1
Brugia malayi	ecdysone receptor	0.0052	0.2277	0.2277
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0111	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0111	1	1
Schistosoma mansoni	coup transcription factor	0.0111	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0111	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2277	0.2277
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0059	0.3104	0.1071
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0052	0.2277	0.2277
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0111	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0111	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2277	0.2277
Brugia malayi	nuclear receptor NHR-88	0.0052	0.2277	0.2277
Brugia malayi	Nuclear hormone receptor-like 1	0.0059	0.3104	0.3104
Brugia malayi	photoreceptor-specific nuclear receptor	0.0111	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2277	0.2277
Onchocerca volvulus	Bile acid receptor homolog	0.0111	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 46 nM	Ability to inhibit [3H]-oxotremorine-M (OXO-M) binding in rat cerebral cortex	ChEMBL.	No reference
IC50 (binding)	= 46 nM	Ability to inhibit [3H]-oxotremorine-M (OXO-M) binding in rat cerebral cortex	ChEMBL.	No reference
IC50 (binding)	= 410 nM	Ability to inhibit [3H]-quinuclidinyl benzilate(QNB) binding in rat cerebral cortex, activity expressed as IC50.	ChEMBL.	No reference
IC50 (binding)	= 410 nM	Ability to inhibit [3H]-quinuclidinyl benzilate(QNB) binding in rat cerebral cortex, activity expressed as IC50.	ChEMBL.	No reference
Ratio (binding)	= 9	Ratio of IC50 values for inhibition of QNB and OXO-M was measured for efficacy of the compound	ChEMBL.	No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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Detailed information for compound 42214