Compound Detail

CHEMBL1910845

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NC(=O)C(CCCN1CC[C@H](Oc2ccccc2)C1)(c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1910845
Phase	Preclinical
Structure Type	MOL
InChI Key	XKGBDMVXPVMRSW-VWLOTQADSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.6

MW (Da)

4.39

ALogP

HBA

HBD

55.6

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	8.72	8.67	1.9	2
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	7.82	7.82	15.0	1

Parameter	Value	Units	Species
CL	-	-	Homo sapiens
T1/2	0.6333	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M3	Ki	=	1.9	nM	8.72	Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cel...	21870878
Muscarinic acetylcholine receptor M3	Ki	=	2.4	nM	8.62	Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells a...	21870878
Muscarinic acetylcholine receptor M2	Ki	=	15.0	nM	7.82	Displacement of [3H]-NMS from human recombinant M2 receptor expressed in CHO cel...	21870878

PubMed	DOI	Target Context	# Activities
21870878	10.1021/jm200884j	Muscarinic acetylcholine receptor M3	3
21870878	10.1021/jm200884j	Liver microsomes	1
21870878	10.1021/jm200884j	Muscarinic acetylcholine receptor M2	1

Data from ChEMBL 36 via Core Engine