Compound Detail

CHEMBL238825

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Cc1cc(OCC#CC[N+]2(C)CCCC2)no1.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL238825
Phase	Preclinical
Structure Type	MOL
InChI Key	GLWSGDKTCKSDDJ-UHFFFAOYSA-M
Parent Compound	CHEMBL1182436
Active Moiety	CHEMBL1182436

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

235.3

MW (Da)

1.61

ALogP

HBA

HBD

35.3

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 5.69

EC50 2 meas. best 6.6

Kd 2 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	6.72	6.72	190.6	1
Unchecked CHEMBL612545	EC50	6.6	6.6	251.2	1
Muscarinic acetylcholine receptor M3 CHEMBL5498	EC50	6.26	6.26	549.5	1
Muscarinic acetylcholine receptor M3 CHEMBL5498	Kd	5.78	5.78	1659.6	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	5.69	5.69	2041.0	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	5.23	5.23	5932.0	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	5.13	5.13	7386.0	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	5.12	5.12	7514.0	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	5.12	5.12	7680.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	190.55	nM	6.72	Binding affinity to muscarinic M2 receptor in electrically stimulated guinea-pig...	17889543
Unchecked	EC50	=	251.19	nM	6.6	Agonist activity at muscarinic M2 receptor in electrically stimulated guinea-pig...	17889543
Muscarinic acetylcholine receptor M3	EC50	=	549.54	nM	6.26	Agonist activity at muscarinic M3 receptor in guinea-pig ileum	17889543
Muscarinic acetylcholine receptor M3	Kd	=	1659.59	nM	5.78	Binding affinity to muscarinic M3 receptor in guinea-pig ileum	17889543
Muscarinic acetylcholine receptor M2	Ki	=	2041.0	nM	5.69	Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells	17889543
Muscarinic acetylcholine receptor M4	Ki	=	5932.0	nM	5.23	Displacement of [3H]QNB from human muscarinic M4 receptor expressed in CHO cells	17889543
Muscarinic acetylcholine receptor M3	Ki	=	7386.0	nM	5.13	Displacement of [3H]QNB from human muscarinic M3 receptor expressed in CHO cells	17889543
Muscarinic acetylcholine receptor M1	Ki	=	7680.0	nM	5.12	Displacement of [3H]QNB from human muscarinic M1 receptor expressed in CHO cells	17889543
Muscarinic acetylcholine receptor M5	Ki	=	7514.0	nM	5.12	Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells	17889543

PubMed	DOI	Target Context	# Activities
17889543	10.1016/j.bmc.2007.09.003	Unchecked	5
17889543	10.1016/j.bmc.2007.09.003	Muscarinic acetylcholine receptor M3	4
17889543	10.1016/j.bmc.2007.09.003	Muscarinic acetylcholine receptor M1	1
17889543	10.1016/j.bmc.2007.09.003	Muscarinic acetylcholine receptor M2	1
17889543	10.1016/j.bmc.2007.09.003	Muscarinic acetylcholine receptor M4	1
17889543	10.1016/j.bmc.2007.09.003	Muscarinic acetylcholine receptor M5	1

Data from ChEMBL 36 via Core Engine