Compound Detail

CHEMBL2088201

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CCc1cc2c(cc1CC)CC(C)(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2088201
Phase	Preclinical
Structure Type	MOL
InChI Key	SXHDWOIPFGGJDK-QFIPXVFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.5

MW (Da)

3.54

ALogP

HBA

HBD

85.3

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.22

EC50 1 meas. best 9.55

Kd 1 meas. best 9.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-2 adrenergic receptor CHEMBL210	Kd	9.59	9.59	0.3	1
Beta-2 adrenergic receptor CHEMBL210	EC50	9.55	9.55	0.3	1
Beta-2 adrenergic receptor CHEMBL210	Ki	9.22	9.22	0.6	1
Beta-1 adrenergic receptor CHEMBL213	Ki	8.72	8.72	1.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-2 adrenergic receptor	Kd	=	0.26	nM	9.59	Kinetic binding affinity to human beta2-adrenoceptor	22932315
Beta-2 adrenergic receptor	EC50	=	0.28	nM	9.55	Agonist activity at beta2-adrenoceptor in human bronchial smooth-muscle cell by ...	22932315
Beta-2 adrenergic receptor	Ki	=	0.6	nM	9.22	Binding affinity to human beta2-adrenoceptor by radioligand binding assay	22932315
Beta-1 adrenergic receptor	Ki	=	1.9	nM	8.72	Binding affinity to human beta1-adrenoceptor by radioligand binding assay	22932315

PubMed	DOI	Target Context	# Activities
22932315	10.1016/j.bmcl.2012.07.096	Beta-2 adrenergic receptor	6
22932315	10.1016/j.bmcl.2012.07.096	Beta-1 adrenergic receptor	1
22932315	10.1016/j.bmcl.2012.07.096	Unchecked	1

Data from ChEMBL 36 via Core Engine