Compound Detail

CHEMBL5094110

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COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2cccc(S(=O)(=O)NC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5094110
Phase	Preclinical
Structure Type	MOL
InChI Key	GOBQSCBEINUNFL-LPHAKTNPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

770.7

MW (Da)

5.44

ALogP

HBA

HBD

147.4

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.6

Ki 1 meas. best 9.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3',5'-cyclic phosphodiesterase CHEMBL2363066	IC50	9.6	9.6	0.3	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	9.2	9.2	0.6	1
Unchecked CHEMBL612545	IC50	8.2	8.2	6.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3',5'-cyclic phosphodiesterase	IC50	=	0.2512	nM	9.6	Inhibition of PDE4 in human U-937 cells assessed as reduction in cAMP level by L...	34142835
Muscarinic acetylcholine receptor M3	Ki	=	0.631	nM	9.2	Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membra...	34142835
Unchecked	IC50	=	6.31	nM	8.2	Antagonist activity at muscarinic M3 receptor in guinea pig trachea assessed as ...	34142835

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

Data from ChEMBL 36 via Core Engine