Compound Detail

CHEMBL76296

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CCCCCC[S+]([O-])c1nsnc1C1=CCCN(C)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL76296
Phase	Preclinical
Structure Type	MOL
InChI Key	PMHYNEYTAFMLLW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

313.5

MW (Da)

2.94

ALogP

HBA

HBD

52.1

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oryctolagus cuniculus CHEMBL374	IC50	7.32	7.32	48.0	1
Muscarinic acetylcholine receptor M1 CHEMBL276	IC50	6.96	6.515	109.0	2
Cavia porcellus CHEMBL369	IC50	4.6	4.6	25000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oryctolagus cuniculus	IC50	=	48.0	nM	7.32	In vitro inhibition of twitch height in electrically stimulated rabbit vas defer...	1613751
Muscarinic acetylcholine receptor M1	IC50	=	109.0	nM	6.96	In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat ...	1613751
Muscarinic acetylcholine receptor M1	IC50	=	860.0	nM	6.07	In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat ...	1613751
Cavia porcellus	IC50	=	25000.0	nM	4.6	In vitro inhibition of force of contraction in guinea pig atria.	1613751

PubMed	DOI	Target Context	# Activities
1613751	10.1021/jm00090a019	Muscarinic acetylcholine receptor M1	2
1613751	10.1021/jm00090a019	Oryctolagus cuniculus	2
1613751	10.1021/jm00090a019	Cavia porcellus	2

Data from ChEMBL 36 via Core Engine