Compound Detail

CHEMBL459646

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)Cc1cc(-c2ccc(OCCNC[C@H](O)c3ccc(N)nc3)cc2)ccc1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL459646
Phase	Preclinical
Structure Type	MOL
InChI Key	YEONTYSAYHGMBM-DEOSSOPVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.6

MW (Da)

3.93

ALogP

HBA

HBD

117.7

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 10.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-3 adrenergic receptor CHEMBL246	EC50	10.23	10.23	0.1	1
Beta-1 adrenergic receptor CHEMBL213	EC50	7.92	7.92	12.0	1

Parameter	Value	Units	Species
AUC	38.2	ng.hr.mL-1	Canis lupus familiaris
CL	14.2	mL.min-1.kg-1	Canis lupus familiaris
Cmax	25.8	nM	Canis lupus familiaris
F	34.8	%	Canis lupus familiaris
T1/2	9.5	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-3 adrenergic receptor	EC50	=	0.059	nM	10.23	Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO...	18553954
Beta-1 adrenergic receptor	EC50	=	12.0	nM	7.92	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