Compound Detail

CHEMBL111580

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C#Cc1cncc(C2CCCN2C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL111580
Phase	Preclinical
Structure Type	MOL
InChI Key	NUPUDYKEEJNZRG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

186.3

MW (Da)

1.83

ALogP

HBA

HBD

16.1

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H14N2
MW	186.26
Aromatic Rings	1
Heavy Atoms	14
NP-Likeness	-0.47

Activity Summary

EC50 12 meas. best 5.58

IC50 2 meas. best 8.34

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal nicotinic acetylcholine receptor CHEMBL3350222	IC50	8.34	8.34	4.6	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	EC50	5.58	5.1633	2600.0	3
Muscarinic acetylcholine receptor CHEMBL1907609	IC50	5.0	5.0	10100.0	1
Nicotinic acetylcholine receptor alpha2/beta4 CHEMBL3038459	EC50	4.82	4.615	15000.0	2
Neuronal acetylcholine receptor; alpha4/beta4 CHEMBL1907591	EC50	4.64	4.62	23000.0	2
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	EC50	4.47	4.43	34000.0	2
Acetylcholine receptor; alpha1/beta1/delta/gamma CHEMBL1907588	EC50	4.28	4.28	52000.0	2
Neuronal acetylcholine receptor CHEMBL2094110	EC50	4.0	4.0	99000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal nicotinic acetylcholine receptor	IC50	=	4.6	nM	8.34	Binding affinity at NAChRs was determined by measuring the displacement of ([3H]...	8765504
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	2600.0	nM	5.58	Compound was evaluated for functional potency and efficacy at human Nicotinic ac...	9435889
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	2600.0	nM	5.58	The compound was tested on recombinant human alpha4-beta2 cell lines of Human em...	8765504
Muscarinic acetylcholine receptor	IC50	=	10100.0	nM	5.0	Muscarinic acetylcholine receptor binding (rat cortical membranes) was determine...	8765504
Nicotinic acetylcholine receptor alpha2/beta4	EC50	=	15000.0	nM	4.82	The compound was tested on recombinant human alpha2-beta4 cell lines of Human em...	8765504
Neuronal acetylcholine receptor; alpha4/beta4	EC50	=	23000.0	nM	4.64	The compound was tested on recombinant human alpha4-beta4 cell lines of Human em...	8765504
Neuronal acetylcholine receptor; alpha4/beta4	EC50	=	25000.0	nM	4.6	The compound was tested on recombinant human alpha4-beta4 cell lines of Human em...	8765504
Neuronal acetylcholine receptor; alpha3/beta4	EC50	=	34000.0	nM	4.47	The compound was tested on recombinant human alpha3-beta4 cell lines of Human em...	8765504
Nicotinic acetylcholine receptor alpha2/beta4	EC50	=	39000.0	nM	4.41	The compound was tested on recombinant human alpha2-beta4 cell lines of Human em...	8765504
Neuronal acetylcholine receptor; alpha3/beta4	EC50	=	41000.0	nM	4.39	The compound was tested on recombinant human alpha3-beta4 cell lines of Human em...	8765504
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	47000.0	nM	4.33	The compound was tested on recombinant human alpha4-beta2 cell lines of Human em...	8765504
Acetylcholine receptor; alpha1/beta1/delta/gamma	EC50	=	52000.0	nM	4.28	The compound was tested on recombinant human alpha-1-beta-1-gamma-delta cell lin...	8765504
Acetylcholine receptor; alpha1/beta1/delta/gamma	EC50	=	53000.0	nM	4.28	The compound was tested on recombinant human alpha-1-beta-1-gamma-delta cell lin...	8765504
Neuronal acetylcholine receptor	EC50	=	99000.0	nM	4.0	Compound was evaluated for potency and efficacy at rat Nicotinic acetylcholine r...	9435889

Literature References

PubMed	DOI	Target Context	# Activities
8765504	10.1021/jm960328w	Nicotinic acetylcholine receptor alpha2/beta4	2
8765504	10.1021/jm960328w	Neuronal acetylcholine receptor; alpha3/beta4	2
8765504	10.1021/jm960328w	Neuronal acetylcholine receptor; alpha4/beta4	2
8765504	10.1021/jm960328w	Neuronal acetylcholine receptor; alpha4/beta2	2
8765504	10.1021/jm960328w	Acetylcholine receptor; alpha1/beta1/delta/gamma	2
9435889	10.1021/jm970377o	Neuronal acetylcholine receptor; alpha4/beta2	1
9435889	10.1021/jm970377o	Neuronal acetylcholine receptor	1
8765504	10.1021/jm960328w	Neuronal nicotinic acetylcholine receptor	1
8765504	10.1021/jm960328w	Muscarinic acetylcholine receptor	1
8765504	10.1021/jm960328w	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine