Compound Detail

CHEMBL5086272

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COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3nccs3)s2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5086272
Phase	Preclinical
Structure Type	MOL
InChI Key	USQNTAQKHGOWIT-XCZPVHLTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

719.7

MW (Da)

6.54

ALogP

HBA

HBD

117.4

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.3

Ki 1 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	9.3	8.85	0.5	2
3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275	IC50	9.2	9.2	0.6	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	9.1	9.1	0.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.5012	nM	9.3	Antiinflammatory activity in human PBMCs assessed as inhibition of LPS-induced T...	34142835
3',5'-cyclic-AMP phosphodiesterase 4B	IC50	=	0.631	nM	9.2	Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incub...	34142835
Muscarinic acetylcholine receptor M3	Ki	=	0.7943	nM	9.1	Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membra...	34142835
Unchecked	IC50	=	3.981	nM	8.4	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