Compound Detail

CHEMBL25619

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CC(=O)C1=CCCC2CCC1N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL25619
Phase	Preclinical
Structure Type	MOL
InChI Key	SGNXVBOIDPPRJJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

165.2

MW (Da)

1.42

ALogP

HBA

HBD

29.1

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C10H15NO
MW	165.24
Aromatic Rings	0
Heavy Atoms	12
NP-Likeness	2.13

Activity Summary

Ki 9 meas. best 8.96

IC50 7 meas. best 10.0

EC50 4 meas. best 7.32

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholine receptor CHEMBL2096975	IC50	10.0	9.5	0.1	2
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	8.96	8.96	1.1	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596	Ki	8.96	8.94	1.1	3
Neuronal acetylcholine receptor CHEMBL2094110	Ki	8.9	8.9	1.2	1
Neuronal acetylcholine receptor CHEMBL2094110	IC50	8.6	8.29	2.5	5
Neuronal acetylcholine receptor subunit beta-4 CHEMBL2658	Ki	7.72	7.72	19.0	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593	Ki	7.59	7.59	25.4	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596	EC50	7.32	7.32	48.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980	Ki	7.05	6.495	90.0	2
Neuronal acetylcholine receptor CHEMBL2094110	EC50	6.96	6.96	110.0	1
Bos taurus CHEMBL613489	EC50	5.7	5.7	2000.0	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907593	EC50	5.64	5.64	2290.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholine receptor	IC50	=	0.1	nM	10.0	Inhibition of [3H]MCC binding to torpedo electroplax membranes	3346870
Acetylcholine receptor	IC50	=	1.0	nM	9.0	inhibition of (-)-[3H]nicotine binding to torpedo electroplax membranes	3346870
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	1.1	nM	8.96	Binding affinity to alpha4beta2 nAChR	22793665
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	1.1	nM	8.96	Binding affinity to Nicotinic acetylcholine receptor alpha4-beta2 using +/-[3H]e...	11855986
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	1.096	nM	8.96	In vitro binding affinity towards (alpha-4)2(beta-2)3 neuronal nicotinic acetylc...	12747776
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	1.25	nM	8.9	Binding affinity at rat brain Nicotinic acetylcholine receptor alpha4-beta2	12109907
Neuronal acetylcholine receptor	Ki	=	1.25	nM	8.9	Compound was evaluated for potency towards nicotinic acetylcholine receptor in r...	-
Neuronal acetylcholine receptor	IC50	=	2.49	nM	8.6	Compound was evaluated for inhibitory activity towards nicotinic acetylcholine r...	-
Neuronal acetylcholine receptor	IC50	=	4.0	nM	8.4	Binding affinity towards nicotinic acetylcholine receptor using [125I]alpha-bung...	14552793
Neuronal acetylcholine receptor	IC50	=	4.5	nM	8.35	Binding affinity towards nicotinic acetylcholine receptor using [3H]-cytisine as...	14552793
Neuronal acetylcholine receptor	IC50	=	8.0	nM	8.1	Inhibition of (-)-[3H]nicotine binding to rat brain membranes	3346870
Neuronal acetylcholine receptor	IC50	=	10.0	nM	8.0	Inhibition of [3H]MCC binding to rat brain membranes	3346870
Neuronal acetylcholine receptor subunit beta-4	Ki	=	19.0	nM	7.72	Binding affinity to Nicotinic acetylcholine receptor alpha3-beta4 using +/-[3H]e...	11855986
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	25.4	nM	7.59	Binding affinity at rat brain Nicotinic acetylcholine receptor alpha3-beta4	12109907
Neuronal acetylcholine receptor; alpha4/beta2	EC50	=	48.0	nM	7.32	Compound was evaluated for functional potency and efficacy at human Nicotinic ac...	9435889
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	90.0	nM	7.05	Binding affinity to subtype Nicotinic acetylcholine receptor alpha7 using [3H]-M...	11855986
Neuronal acetylcholine receptor	EC50	=	110.0	nM	6.96	Compound was evaluated for functional potency and efficacy at rat Nicotinic acet...	9435889
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	1140.0	nM	5.94	Binding affinity at rat brain Nicotinic acetylcholine receptor alpha7	12109907
Bos taurus	EC50	=	2000.0	nM	5.7	Ability to stimulate catechloamine release in bovine adrenal chromaffin cells	9435889
Neuronal acetylcholine receptor; alpha3/beta4	EC50	=	2290.0	nM	5.64	Activation potency at Nicotinic acetylcholine receptor alpha3beta4, expressed as...	12109907

Literature References

PubMed	DOI	Target Context	# Activities
3346870	10.1021/jm00398a004	Neuronal acetylcholine receptor	4
3346870	10.1021/jm00398a004	Acetylcholine receptor	4
-	10.1016/S0960-894X(97)10090-7	Neuronal acetylcholine receptor	2
3346870	10.1021/jm00398a004	Rattus norvegicus	2
14552793	10.1016/s0960-894x(03)00728-5	Neuronal acetylcholine receptor	2
12109907	10.1021/jm020814l	Unchecked	2
12109907	10.1021/jm020814l	Neuronal acetylcholine receptor; alpha3/beta4	2
12109907	10.1021/jm020814l	Neuronal acetylcholine receptor subunit alpha-7	2
22793665	10.1021/jm3006542	Neuronal acetylcholine receptor; alpha4/beta2	1
12747776	10.1021/jm020859m	Neuronal acetylcholine receptor; alpha4/beta2	1
11855986	10.1021/jm010936y	Neuronal acetylcholine receptor subunit beta-4	1
11855986	10.1021/jm010936y	Neuronal acetylcholine receptor subunit alpha-7	1
11855986	10.1021/jm010936y	Neuronal acetylcholine receptor; alpha4/beta2	1
12109907	10.1021/jm020814l	Neuronal acetylcholine receptor; alpha4/beta2	1
4032432	10.1021/jm00147a032	ADMET	1
4032432	10.1021/jm00147a032	Unchecked	1
9435889	10.1021/jm970377o	Bos taurus	1
9435889	10.1021/jm970377o	Neuronal acetylcholine receptor	1
9435889	10.1021/jm970377o	Neuronal acetylcholine receptor; alpha4/beta2	1

Data from ChEMBL 36 via Core Engine