Compound Detail

CHEMBL271108

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CC(C)N(CC[C@H](c1ccccc1)c1cc(CCNC(=O)CCCCCNC(=O)COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)ccc1O)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL271108
Phase	Preclinical
Structure Type	MOL
InChI Key	WHKGYJCRLQITBW-SWJBRDQASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

900.0

MW (Da)

First in Class Prodrug

Molecular Formula	C52H60BF2N5O4S
MW	899.96

Ki 10 meas. best 8.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	8.34	8.34	4.6	1
Muscarinic acetylcholine receptor M1 CHEMBL276	Ki	8.34	8.34	4.6	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	8.2	8.2	6.3	1
Muscarinic acetylcholine receptor M4 CHEMBL317	Ki	8.2	8.2	6.3	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	8.05	8.05	9.0	1
Muscarinic acetylcholine receptor M2 CHEMBL309	Ki	8.05	8.05	9.0	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	7.99	7.99	10.3	1
Muscarinic acetylcholine receptor M3 CHEMBL320	Ki	7.99	7.99	10.3	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	7.76	7.76	17.5	1
Muscarinic acetylcholine receptor M5 CHEMBL277	Ki	7.76	7.76	17.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M1	Ki	=	4.6	nM	8.34	Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M1 recepto...	18042383
Muscarinic acetylcholine receptor M1	Ki	=	4.6	nM	8.34	Displacement of [3H]NMS from muscarinic receptor M1 in Sprague-Dawley rat brain ...	29652494
Muscarinic acetylcholine receptor M4	Ki	=	6.3	nM	8.2	Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M4 recepto...	18042383
Muscarinic acetylcholine receptor M4	Ki	=	6.3	nM	8.2	Displacement of [3H]NMS from muscarinic receptor M4 in Sprague-Dawley rat brain ...	29652494
Muscarinic acetylcholine receptor M2	Ki	=	9.0	nM	8.05	Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M2 recepto...	18042383
Muscarinic acetylcholine receptor M2	Ki	=	9.0	nM	8.05	Displacement of [3H]NMS from muscarinic receptor M2 in Sprague-Dawley rat brain ...	29652494
Muscarinic acetylcholine receptor M3	Ki	=	10.3	nM	7.99	Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 recepto...	18042383
Muscarinic acetylcholine receptor M3	Ki	=	10.3	nM	7.99	Displacement of [3H]NMS from muscarinic receptor M3 in Sprague-Dawley rat brain ...	29652494
Muscarinic acetylcholine receptor M5	Ki	=	17.5	nM	7.76	Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M5 recepto...	18042383
Muscarinic acetylcholine receptor M5	Ki	=	17.5	nM	7.76	Displacement of [3H]NMS from muscarinic receptor M5 in Sprague-Dawley rat brain ...	29652494

PubMed	DOI	Target Context	# Activities
18042383	10.1016/j.bmcl.2007.11.022	Muscarinic acetylcholine receptor M1	1
18042383	10.1016/j.bmcl.2007.11.022	Muscarinic acetylcholine receptor M2	1
18042383	10.1016/j.bmcl.2007.11.022	Muscarinic acetylcholine receptor M3	1
18042383	10.1016/j.bmcl.2007.11.022	Muscarinic acetylcholine receptor M4	1
18042383	10.1016/j.bmcl.2007.11.022	Muscarinic acetylcholine receptor M5	1
29652494	10.1021/acs.jmedchem.8b00041	Muscarinic acetylcholine receptor M1	1
29652494	10.1021/acs.jmedchem.8b00041	Muscarinic acetylcholine receptor M2	1
29652494	10.1021/acs.jmedchem.8b00041	Muscarinic acetylcholine receptor M3	1
29652494	10.1021/acs.jmedchem.8b00041	Muscarinic acetylcholine receptor M4	1
29652494	10.1021/acs.jmedchem.8b00041	Muscarinic acetylcholine receptor M5	1

Data from ChEMBL 36 via Core Engine