Compound Detail

CHEMBL245673

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C[C@H](CNc1cccc(-c2occc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL245673
Phase	Preclinical
Structure Type	MOL
InChI Key	BQYBTKTZDVRZNT-VLIAUNLRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.9

MW (Da)

4.42

ALogP

HBA

HBD

94.7

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 9.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-3 adrenergic receptor CHEMBL246	EC50	9.6	9.6	0.3	1
Beta-1 adrenergic receptor CHEMBL213	EC50	7.0	7.0	100.0	1
Beta-2 adrenergic receptor CHEMBL210	EC50	6.9	6.9	125.9	1

Parameter	Value	Units	Species
CL	5.3	mL.min-1.kg-1	Canis lupus familiaris
T1/2	1.0	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-3 adrenergic receptor	EC50	=	0.2512	nM	9.6	Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells asse...	17560786
Beta-1 adrenergic receptor	EC50	=	100.0	nM	7.0	Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells asse...	17560786
Beta-2 adrenergic receptor	EC50	=	125.89	nM	6.9	Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells asse...	17560786

PubMed	DOI	Target Context	# Activities
17560786	10.1016/j.bmcl.2007.05.069	Beta-3 adrenergic receptor	2
17560786	10.1016/j.bmcl.2007.05.069	Beta-2 adrenergic receptor	2
17560786	10.1016/j.bmcl.2007.05.069	Beta-1 adrenergic receptor	2
17560786	10.1016/j.bmcl.2007.05.069	Canis familiaris	2
17560786	10.1016/j.bmcl.2007.05.069	Unchecked	2

Data from ChEMBL 36 via Core Engine