Compound Detail

CHEMBL3298601

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C[N+]12CCC(OC(=O)Nc3ncsc3-c3cccc(C(F)(F)F)c3)(CC1)CC2.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3298601
Phase	Preclinical
Structure Type	MOL
InChI Key	JHEVTNWKHHRBDE-UHFFFAOYSA-N
Parent Compound	CHEMBL3307123
Active Moiety	CHEMBL3307123

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.5

MW (Da)

4.76

ALogP

HBA

HBD

51.2

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M3 CHEMBL320	Ki	8.74	8.74	1.8	1
Muscarinic acetylcholine receptor M1 CHEMBL276	Ki	8.64	8.64	2.3	1
Muscarinic acetylcholine receptor M2 CHEMBL309	Ki	7.85	7.85	14.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M3	Ki	=	1.8	nM	8.74	Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in subma...	24837158
Muscarinic acetylcholine receptor M1	Ki	=	2.3	nM	8.64	Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in corte...	24837158
Muscarinic acetylcholine receptor M2	Ki	=	14.0	nM	7.85	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