Compound Detail

CHEMBL3298593

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Cl.O=C(Nc1scnc1-c1ccccc1)O[C@H]1CN2CCC1CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3298593
Phase	Preclinical
Structure Type	MOL
InChI Key	KSUWOIBGGMBWIE-UQKRIMTDSA-N
Parent Compound	CHEMBL3305622
Active Moiety	CHEMBL3305622

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.4

MW (Da)

3.45

ALogP

HBA

HBD

54.5

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M1 CHEMBL276	Ki	8.06	8.06	8.7	1
Muscarinic acetylcholine receptor M3 CHEMBL320	Ki	7.92	7.92	12.0	1
Muscarinic acetylcholine receptor M2 CHEMBL309	Ki	7.41	7.41	39.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M1	Ki	=	8.7	nM	8.06	Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in corte...	24837158
Muscarinic acetylcholine receptor M3	Ki	=	12.0	nM	7.92	Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in subma...	24837158
Muscarinic acetylcholine receptor M2	Ki	=	39.0	nM	7.41	Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M2 receptor in heart	24837158

PubMed	DOI	Target Context	# Activities
24837158	10.1016/j.bmc.2014.04.031	Muscarinic acetylcholine receptor M1	1
24837158	10.1016/j.bmc.2014.04.031	Muscarinic acetylcholine receptor M2	1
24837158	10.1016/j.bmc.2014.04.031	Muscarinic acetylcholine receptor M3	1

Data from ChEMBL 36 via Core Engine