Compound Detail

CHEMBL31608

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CCOC(=O)c1ccc(OCC(O)CNC(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL31608
Phase	Preclinical
Structure Type	MOL
InChI Key	SLTRHTRCERUIHA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

281.4

MW (Da)

1.60

ALogP

HBA

HBD

67.8

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 3 meas. best 6.5

IC50 1 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-1 adrenergic receptor CHEMBL5471	Kd	6.5	6.5	316.2	2
Beta-2 adrenergic receptor CHEMBL5414	Kd	6.1	6.1	794.3	1
Squalene synthase CHEMBL3815	IC50	5.85	5.85	1400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-1 adrenergic receptor	Kd	=	316.23	nM	6.5	Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparatio...	6130154
Beta-1 adrenergic receptor	Kd	=	316.23	nM	6.5	Activity at beta-1 adrenergic receptor	1361581
Beta-2 adrenergic receptor	Kd	=	794.33	nM	6.1	Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation	6130154
Squalene synthase	IC50	=	1400.0	nM	5.85	Inhibition of rat microsomal squalene synthase	7473541

PubMed	DOI	Target Context	# Activities
6130154	10.1021/jm00354a003	Beta-1 adrenergic receptor	2
7473541	10.1021/jm00021a003	Squalene synthase	1
6130154	10.1021/jm00354a003	Beta-2 adrenergic receptor	1
1361581	10.1021/jm00103a004	Beta-1 adrenergic receptor	1

Data from ChEMBL 36 via Core Engine