Compound Detail

CHEMBL551063

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O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL551063
Phase	Preclinical
Structure Type	MOL
InChI Key	QKBNQVVTYRQENH-QTQXQZBYSA-M
Parent Compound	CHEMBL1194314
Active Moiety	CHEMBL1194314

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.7

MW (Da)

5.56

ALogP

HBA

HBD

35.5

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M1 CHEMBL216	IC50	9.47	9.47	0.3	1
Muscarinic acetylcholine receptor M2 CHEMBL211	IC50	9.46	9.46	0.3	1
Muscarinic acetylcholine receptor M3 CHEMBL245	IC50	9.43	9.43	0.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M1	IC50	=	0.34	nM	9.47	Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cel...	19653626
Muscarinic acetylcholine receptor M2	IC50	=	0.35	nM	9.46	Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cel...	19653626
Muscarinic acetylcholine receptor M3	IC50	=	0.37	nM	9.43	Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cel...	19653626

PubMed	DOI	Target Context	# Activities
19653626	10.1021/jm900132z	Muscarinic acetylcholine receptor M1	1
19653626	10.1021/jm900132z	Muscarinic acetylcholine receptor M2	1
19653626	10.1021/jm900132z	Muscarinic acetylcholine receptor M3	1
19653626	10.1021/jm900132z	Mus musculus	1

Data from ChEMBL 36 via Core Engine