Compound Detail

CHEMBL544427

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CCOC(=O)COc1ccc(CCNC(C)C(O)c2ccc(O)cc2)cc1Cl.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL544427
Phase	Preclinical
Structure Type	MOL
InChI Key	VGFPFAMPVJQNNO-UHFFFAOYSA-N
Parent Compound	CHEMBL1193081
Active Moiety	CHEMBL1193081

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.9

MW (Da)

3.24

ALogP

HBA

HBD

88.0

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.13

IC50 2 meas. best 6.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-3 adrenergic receptor CHEMBL246	EC50	8.13	8.13	7.4	2
Beta-2 adrenergic receptor CHEMBL2289	IC50	6.28	6.28	524.8	1
Beta-2 adrenergic receptor CHEMBL3754	IC50	6.28	6.28	520.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-3 adrenergic receptor	EC50	=	7.413	nM	8.13	Agonistic activity for Beta-3 adrenergic receptor as relaxing ability of isolate...	12502364
Beta-3 adrenergic receptor	EC50	=	7.4	nM	8.13	Concentration required to effect a 50% relaxation of ferret detrusor basal tone	12502364
Beta-2 adrenergic receptor	IC50	=	524.81	nM	6.28	Agonistic activity for Beta-2 adrenergic receptor was assessed by it's inhibitor...	12502364
Beta-2 adrenergic receptor	IC50	=	520.0	nM	6.28	Inhibition of spontaneous contractions in isolated rat uterus	12502364

PubMed	DOI	Target Context	# Activities
12502364	10.1021/jm020177z	Unchecked	3
12502364	10.1021/jm020177z	Beta-1 adrenergic receptor	2
12502364	10.1021/jm020177z	Beta-2 adrenergic receptor	2
12502364	10.1021/jm020177z	Beta-3 adrenergic receptor	2

Data from ChEMBL 36 via Core Engine