Compound Detail

CHEMBL64000

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CC(=O)OC1CC2CCCC1N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL64000
Phase	Preclinical
Structure Type	MOL
InChI Key	HHXDJDWQQPSWHW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

169.2

MW (Da)

0.83

ALogP

HBA

HBD

38.3

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C9H15NO2
MW	169.22
Aromatic Rings	0
Heavy Atoms	12
NP-Likeness	2.02

Activity Summary

Ki 28 meas. best 9.02

IC50 5 meas. best 7.96

EC50 3 meas. best 8.44

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor CHEMBL1907609	Ki	9.02	7.195	0.9	4
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	8.59	8.4775	2.6	4
Muscarinic acetylcholine receptor M2 CHEMBL309	Ki	8.59	8.59	2.6	1
Muscarinic acetylcholine receptor M3 CHEMBL320	EC50	8.44	8.44	3.6	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	8.4	7.7867	4.0	3
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	8.34	5.5925	4.6	4
Muscarinic acetylcholine receptor M1 CHEMBL276	Ki	8.25	5.86	5.6	6
Muscarinic acetylcholine receptor M4 CHEMBL317	IC50	7.96	7.96	11.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	IC50	7.77	7.345	17.0	2
Muscarinic acetylcholine receptor M2 CHEMBL309	IC50	7.77	7.345	17.0	2
Muscarinic acetylcholine receptor M1 CHEMBL276	EC50	7.64	7.64	23.0	1
Muscarinic acetylcholine receptor M4 CHEMBL317	Ki	7.48	7.48	33.0	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	6.17	6.17	680.0	2
Muscarinic acetylcholine receptor M3 CHEMBL320	Ki	6.17	6.17	680.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596	Ki	5.52	5.52	3000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor	Ki	=	0.95	nM	9.02	Inhibition of [3H]- oxotremorine-M binding to Muscarinic acetylcholine receptor ...	10891110
Muscarinic acetylcholine receptor	Ki	=	2.0	nM	8.7	The binding affinity was measured as inhibition of binding of [3H]- oxotremorine...	10891110
Muscarinic acetylcholine receptor M2	Ki	=	2.6	nM	8.59	Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylch...	10891110
Muscarinic acetylcholine receptor M2	Ki	=	2.6	nM	8.59	Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine...	9622546
Muscarinic acetylcholine receptor M2	Ki	=	2.6	nM	8.59	Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in ...	9622546
Muscarinic acetylcholine receptor M2	Ki	=	2.63	nM	8.58	Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells	18182302
Muscarinic acetylcholine receptor M3	EC50	=	3.6	nM	8.44	Inhibitory activity against stimulation of [3H]inositol monophosphate accumulati...	9622546
Muscarinic acetylcholine receptor M4	Ki	=	4.0	nM	8.4	Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec...	10891110
Muscarinic acetylcholine receptor M1	Ki	=	4.6	nM	8.34	Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec...	10891110
Muscarinic acetylcholine receptor M1	Ki	=	5.6	nM	8.25	Affinity versus [3H]oxotremorine M (agonist) binding to Muscarinic acetylcholine...	9622546
Muscarinic acetylcholine receptor M1	Ki	=	5.6	nM	8.25	Inhibition of binding of [3H]oxotremorine M to Muscarinic acetylcholine receptor...	9622546
Muscarinic acetylcholine receptor M2	Ki	=	7.0	nM	8.15	Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec...	10891110
Muscarinic acetylcholine receptor M4	IC50	=	11.0	nM	7.96	Inhibitory activity against [3H]-cyclic AMP accumulation in CHO transfected cell...	9622546
Muscarinic acetylcholine receptor M2	IC50	=	17.0	nM	7.77	Inhibition of binding of 0.1 nM [3H]quinuclidinyl benzilate to Muscarinic acetyl...	9622546
Muscarinic acetylcholine receptor M2	IC50	=	17.0	nM	7.77	Inhibitory activity against [3H]quinuclidinyl Benzilate binding to Muscarinic ac...	9622546
Muscarinic acetylcholine receptor M1	EC50	=	23.0	nM	7.64	Inhibitory activity against stimulation of [3H]inositol monophosphate accumulati...	9622546
Muscarinic acetylcholine receptor M4	Ki	=	33.0	nM	7.48	Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine ...	10891110
Muscarinic acetylcholine receptor M4	Ki	=	33.0	nM	7.48	Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine...	9622546
Muscarinic acetylcholine receptor M4	Ki	=	33.0	nM	7.48	Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in ...	9622546
Muscarinic acetylcholine receptor M2	IC50	=	120.0	nM	6.92	Inhibition of binding of 0.1 nM [3H]quinuclidinyl benzilate to Muscarinic acetyl...	9622546

Literature References

PubMed	DOI	Target Context	# Activities
9622546	10.1021/jm9705115	Muscarinic acetylcholine receptor M1	8
9622546	10.1021/jm9705115	Muscarinic acetylcholine receptor M2	6
10891110	10.1021/jm9904001	Muscarinic acetylcholine receptor	5
9622546	10.1021/jm9705115	Muscarinic acetylcholine receptor M3	3
9622546	10.1021/jm9705115	Muscarinic acetylcholine receptor M4	3
10891110	10.1021/jm9904001	Muscarinic acetylcholine receptor M1	2
10891110	10.1021/jm9904001	Muscarinic acetylcholine receptor M2	2
10891110	10.1021/jm9904001	Muscarinic acetylcholine receptor M3	2
10891110	10.1021/jm9904001	Muscarinic acetylcholine receptor M4	2
9622546	10.1021/jm9705115	Neuronal acetylcholine receptor; alpha4/beta2	2
10891110	10.1021/jm9904001	Unchecked	1
16153841	10.1016/j.bmcl.2005.07.045	Muscarinic acetylcholine receptor	1
18182302	10.1016/j.bmc.2007.12.036	Muscarinic acetylcholine receptor M1	1
18182302	10.1016/j.bmc.2007.12.036	Muscarinic acetylcholine receptor M2	1

Data from ChEMBL 36 via Core Engine