Compound Detail

CHEMBL1910865

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CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2F)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1910865
Phase	Preclinical
Structure Type	MOL
InChI Key	TYQDNAMKCKQGHS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.6

MW (Da)

4.62

ALogP

HBA

HBD

75.8

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.79

IC50 1 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	9.79	9.69	0.2	2
Muscarinic acetylcholine receptor M3 CHEMBL5498	IC50	8.46	8.46	3.5	1

Parameter	Value	Units	Species
CL	451.0	mL.min-1.g-1	Homo sapiens
CL	68.0	uL.min-1.(10^6cells)-1	Homo sapiens
CL	52.0	mL.min-1.g-1	Homo sapiens
T1/2	20.67	hr	Homo sapiens
T1/2	24.0	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M3	Ki	=	0.163	nM	9.79	Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cel...	21870878
Muscarinic acetylcholine receptor M3	Ki	=	0.26	nM	9.59	Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells a...	21870878
Muscarinic acetylcholine receptor M3	IC50	=	3.48	nM	8.46	Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig tracheal strips ...	21870878

PubMed	DOI	Target Context	# Activities
21870878	10.1021/jm200884j	Muscarinic acetylcholine receptor M3	7
21870878	10.1021/jm200884j	Liver microsomes	2
21870878	10.1021/jm200884j	Hepatocyte	1
21870878	10.1021/jm200884j	Cavia porcellus	1

Data from ChEMBL 36 via Core Engine