Compound Detail

CHEMBL504479

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COc1ccc(CC(C)(C)NCC(O)COc2ccccc2C#N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL504479
Phase	Preclinical
Structure Type	MOL
InChI Key	KCCUCFUQSYGPBH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.4

MW (Da)

2.92

ALogP

HBA

HBD

74.5

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.68

EC50 1 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-3 adrenergic receptor CHEMBL246	EC50	7.7	7.7	20.0	1
Beta-2 adrenergic receptor CHEMBL210	IC50	7.68	7.68	21.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	7.68	7.68	21.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	7.44	7.44	36.0	1
Unchecked CHEMBL612545	IC50	7.35	7.35	45.0	1
Extracellular calcium-sensing receptor CHEMBL1878	IC50	6.85	6.85	140.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.52	6.52	300.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.52	6.52	300.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.46	5.46	3500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-3 adrenergic receptor	EC50	=	20.0	nM	7.7	Binding affinity to beta3 adrenoceptor	19492813
Beta-2 adrenergic receptor	IC50	=	21.0	nM	7.68	Binding affinity to beta2 adrenoceptor	19492813
Sodium-dependent serotonin transporter	IC50	=	21.0	nM	7.68	Binding affinity to serotonin transporter	19492813
Cytochrome P450 2D6	IC50	=	36.0	nM	7.44	Binding affinity to CYP2D6	19492813
Unchecked	IC50	=	45.0	nM	7.35	Antagonist activity at human calcium receptor 1 expressed in HEK293 4.0-7 cells ...	19492813
Extracellular calcium-sensing receptor	IC50	=	140.0	nM	6.85	Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0...	19492813
Sodium-dependent dopamine transporter	IC50	=	300.0	nM	6.52	Binding affinity to dopamine transporter	19492813
Sodium-dependent noradrenaline transporter	IC50	=	300.0	nM	6.52	Binding affinity to norepinephrine transporter	19492813
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	3500.0	nM	5.46	Binding affinity to human ERG	19492813

PubMed	DOI	Target Context	# Activities
19492813	10.1021/jm900364m	Beta-3 adrenergic receptor	1
19492813	10.1021/jm900364m	Beta-2 adrenergic receptor	1
19492813	10.1021/jm900364m	Sodium-dependent serotonin transporter	1
19492813	10.1021/jm900364m	Cytochrome P450 2D6	1
19492813	10.1021/jm900364m	Sodium-dependent dopamine transporter	1
19492813	10.1021/jm900364m	Sodium-dependent noradrenaline transporter	1
19492813	10.1021/jm900364m	Voltage-gated inwardly rectifying potassium channel KCNH2	1
19492813	10.1021/jm900364m	Beta-1 adrenergic receptor	1
19492813	10.1021/jm900364m	Unchecked	1
19492813	10.1021/jm900364m	Extracellular calcium-sensing receptor	1

Data from ChEMBL 36 via Core Engine