Compound Detail

CHEMBL452033

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CCCOc1cc(-c2ccc(OCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL452033
Phase	Preclinical
Structure Type	MOL
InChI Key	UXYBZLIDWLGDFS-DEOSSOPVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.0

MW (Da)

5.20

ALogP

HBA

HBD

88.0

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 9.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-3 adrenergic receptor CHEMBL246	EC50	9.68	9.68	0.2	1
Beta-1 adrenergic receptor CHEMBL213	EC50	6.92	6.92	120.0	1

Parameter	Value	Units	Species
AUC	419.7	ng.hr.mL-1	Canis lupus familiaris
CL	2.9	mL.min-1.kg-1	Canis lupus familiaris
Cmax	86.39	nM	Canis lupus familiaris
F	69.7	%	Canis lupus familiaris
T1/2	10.9	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-3 adrenergic receptor	EC50	=	0.21	nM	9.68	Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO...	18553954
Beta-1 adrenergic receptor	EC50	=	120.0	nM	6.92	Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH...	18553954

PubMed	DOI	Target Context	# Activities
18553954	10.1021/jm8000345	Canis familiaris	6
18553954	10.1021/jm8000345	Beta-3 adrenergic receptor	2
18553954	10.1021/jm8000345	Beta-1 adrenergic receptor	1
18553954	10.1021/jm8000345	Unchecked	1

Data from ChEMBL 36 via Core Engine