Compound Detail

CHEMBL1258940

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CNC(=O)c1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1258940
Phase	Preclinical
Structure Type	MOL
InChI Key	FBXVPQASKLUHKP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

517.7

MW (Da)

3.72

ALogP

HBA

HBD

99.6

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.48

IC50 1 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-3 adrenergic receptor CHEMBL246	Ki	6.48	6.48	331.0	1
Beta-2 adrenergic receptor CHEMBL210	Ki	6.43	6.43	370.0	1
Beta-3 adrenergic receptor CHEMBL246	IC50	6.4	6.4	402.0	1
Beta-1 adrenergic receptor CHEMBL213	Ki	5.85	5.85	1427.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-3 adrenergic receptor	Ki	=	331.0	nM	6.48	Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expres...	20833036
Beta-2 adrenergic receptor	Ki	=	370.0	nM	6.43	Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expres...	20833036
Beta-3 adrenergic receptor	IC50	=	402.0	nM	6.4	Antagonist activity at human recombinant adrenergic beta3 receptor expressed in ...	20833036
Beta-1 adrenergic receptor	Ki	=	1427.0	nM	5.85	Displacement of [125I]-cyanopindolol from human adrenergic beta-1 receptor expre...	20833036

PubMed	DOI	Target Context	# Activities
20833036	10.1016/j.bmcl.2010.08.039	Beta-3 adrenergic receptor	2
20833036	10.1016/j.bmcl.2010.08.039	Beta-2 adrenergic receptor	1
20833036	10.1016/j.bmcl.2010.08.039	Beta-1 adrenergic receptor	1

Data from ChEMBL 36 via Core Engine