Compound Detail

CHEMBL4866806

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CCN(CCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(COc2cccc(-c3ccc([C@@H](NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)cc3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4866806
Phase	Preclinical
Structure Type	MOL
InChI Key	ABZHDFXOVJTJLQ-QHYCFBANSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

850.0

MW (Da)

7.56

ALogP

HBA

HBD

156.5

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.5

Ki 2 meas. best 10.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-2 adrenergic receptor CHEMBL210	Ki	10.3	10.3	0.1	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	9.6	9.6	0.3	1
Unchecked CHEMBL612545	IC50	9.5	9.5	0.3	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-2 adrenergic receptor	Ki	=	0.05012	nM	10.3	Displacement of 125I-cyanopindolol from human adrenergic beta2 receptor	33753262
Muscarinic acetylcholine receptor M3	Ki	=	0.2512	nM	9.6	Displacement of [3H]-N-methylscopolamine from human muscarinic M3 receptor	33753262
Unchecked	IC50	=	0.3162	nM	9.5	Antagonist activity at muscarinic M3 receptor in guinea pig trachea assessed as ...	33753262
Unchecked	IC50	=	0.3162	nM	9.5	Agonist activity at muscarinic M3 receptor in guinea pig trachea assessed as inh...	33753262

PubMed	DOI	Target Context	# Activities
33753262	10.1016/j.bmcl.2021.127975	Unchecked	3
33753262	10.1016/j.bmcl.2021.127975	ADMET	2
33753262	10.1016/j.bmcl.2021.127975	Muscarinic acetylcholine receptor M3	1
33753262	10.1016/j.bmcl.2021.127975	Beta-2 adrenergic receptor	1

Data from ChEMBL 36 via Core Engine