Compound Detail

CHEMBL26917

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Cc1ccc(OCC(O)CNC(C)C)c2c1CCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL26917
Phase	Preclinical
Structure Type	MOL
InChI Key	JLECPPBHIADANW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

263.4

MW (Da)

2.22

ALogP

HBA

HBD

41.5

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.75

Kd 2 meas. best 7.5

Ki 1 meas. best 4.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-2 adrenergic receptor CHEMBL3373	IC50	7.75	7.75	17.6	1
Beta-2 adrenergic receptor CHEMBL5414	Kd	7.5	7.5	31.6	1
Beta-1 adrenergic receptor CHEMBL5471	Kd	7.01	7.01	97.7	1
Beta-1 adrenergic receptor CHEMBL213	IC50	6.73	6.73	186.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	4.72	4.72	19054.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-2 adrenergic receptor	IC50	=	17.6	nM	7.75	Compound was tested for inhibition of [3H]dihydroalprenolol radioligand binding ...	6126588
Beta-2 adrenergic receptor	Kd	=	31.62	nM	7.5	Beta-2 adrenergic receptor antagonistic activity on guinea pig tracheal chains	6126588
Beta-1 adrenergic receptor	Kd	=	97.72	nM	7.01	Compound was tested for its Beta-1 adrenergic receptor antagonistic activity on ...	6126588
Beta-1 adrenergic receptor	IC50	=	186.0	nM	6.73	Compound was tested for inhibition of [3H]dihydroalprenolol radioligand binding ...	6126588
5-hydroxytryptamine receptor 1A	Ki	=	19054.61	nM	4.72	Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r...	8568799

PubMed	DOI	Target Context	# Activities
6126588	10.1021/jm00350a009	Beta-2 adrenergic receptor	3
6126588	10.1021/jm00350a009	Beta-1 adrenergic receptor	2
8568799	10.1021/jm950410b	5-hydroxytryptamine receptor 1A	1

Data from ChEMBL 36 via Core Engine