Compound Detail

CHEMBL5086769

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COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(O)c3)s2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5086769
Phase	Preclinical
Structure Type	MOL
InChI Key	HPUTUJYQVKLZFM-CDZUIXILSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

728.6

MW (Da)

6.79

ALogP

HBA

HBD

124.7

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.4

Ki 1 meas. best 9.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	9.5	9.5	0.3	1
Unchecked CHEMBL612545	IC50	9.4	9.2	0.4	2
3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275	IC50	9.1	9.1	0.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M3	Ki	=	0.3162	nM	9.5	Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membra...	34142835
Unchecked	IC50	=	0.3981	nM	9.4	Antiinflammatory activity in human PBMCs assessed as inhibition of LPS-induced T...	34142835
3',5'-cyclic-AMP phosphodiesterase 4B	IC50	=	0.7943	nM	9.1	Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incub...	34142835
Unchecked	IC50	=	1.0	nM	9.0	Antagonist activity at muscarinic M3 receptor in guinea pig trachea assessed as ...	34142835

PubMed	DOI	Target Context	# Activities
34142835	10.1021/acs.jmedchem.1c00204	Unchecked	2
34142835	10.1021/acs.jmedchem.1c00204	Muscarinic acetylcholine receptor M3	1
34142835	10.1021/acs.jmedchem.1c00204	3',5'-cyclic-AMP phosphodiesterase 4B	1

Data from ChEMBL 36 via Core Engine