Compound Detail

CHEMBL487508

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COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc(Cl)c2Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL487508
Phase	Preclinical
Structure Type	MOL
InChI Key	DWAKJSOEJNKPME-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.3

MW (Da)

4.35

ALogP

HBA

HBD

50.7

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.0

EC50 1 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-2 adrenergic receptor CHEMBL210	IC50	9.0	9.0	1.0	1
Beta-3 adrenergic receptor CHEMBL246	EC50	6.7	6.7	200.0	1
Extracellular calcium-sensing receptor CHEMBL1878	IC50	6.52	6.52	300.0	1
Unchecked CHEMBL612545	IC50	6.47	6.47	340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-2 adrenergic receptor	IC50	=	1.0	nM	9.0	Binding affinity to beta2 adrenoceptor	19492813
Beta-3 adrenergic receptor	EC50	=	200.0	nM	6.7	Binding affinity to beta3 adrenoceptor	19492813
Extracellular calcium-sensing receptor	IC50	=	300.0	nM	6.52	Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0...	19492813
Unchecked	IC50	=	340.0	nM	6.47	Antagonist activity at human calcium receptor 1 expressed in HEK293 4.0-7 cells ...	19492813

PubMed	DOI	Target Context	# Activities
19492813	10.1021/jm900364m	Extracellular calcium-sensing receptor	1
19492813	10.1021/jm900364m	Unchecked	1
19492813	10.1021/jm900364m	Beta-2 adrenergic receptor	1
19492813	10.1021/jm900364m	Beta-3 adrenergic receptor	1

Data from ChEMBL 36 via Core Engine