Compound Detail

CHEMBL1800960

Enter ChEMBL ID:

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

CC[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1800960
Phase	Preclinical
Structure Type	MOL
InChI Key	KFRXJKMLZFERKO-KSSFIOAISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.4

MW (Da)

2.45

ALogP

HBA

HBD

93.0

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.53

EC50 1 meas. best 7.78

IC50 1 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-2 adrenergic receptor CHEMBL210	EC50	7.78	7.78	16.6	1
Beta-2 adrenergic receptor CHEMBL210	IC50	7.75	7.75	17.9	1
Beta-2 adrenergic receptor CHEMBL210	Ki	6.53	6.1	293.8	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-2 adrenergic receptor	EC50	=	16.6	nM	7.78	Agonist activity at human beta2 adrenergic receptor expressed in HEK 293 cells a...	20036561
Beta-2 adrenergic receptor	IC50	=	17.88	nM	7.75	Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitoge...	-
Beta-2 adrenergic receptor	Ki	=	293.76	nM	6.53	Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic recepto...	24326276
Beta-2 adrenergic receptor	Ki	=	294.0	nM	6.53	Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic recepto...	24326276
Beta-2 adrenergic receptor	Ki	=	5760.0	nM	5.24	Displacement of [3H]CGP-12177 from human beta2-adrenergic receptor expressed in ...	20036561

PubMed	DOI	Target Context	# Activities
20036561	10.1016/j.bmc.2009.11.062	Beta-2 adrenergic receptor	3
24326276	10.1016/j.bmc.2013.11.030	Beta-2 adrenergic receptor	3
20036561	10.1016/j.bmc.2009.11.062	Beta-1 adrenergic receptor	1
20036561	10.1016/j.bmc.2009.11.062	Unchecked	1

Data from ChEMBL 36 via Core Engine