Compound Detail

CHEMBL1257675

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COCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1257675
Phase	Preclinical
Structure Type	MOL
InChI Key	HPTKHKFFMSMJTM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

520.7

MW (Da)

4.21

ALogP

HBA

HBD

100.0

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.0

EC50 1 meas. best 10.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-3 adrenergic receptor CHEMBL246	EC50	10.4	10.4	0.0	1
Beta-3 adrenergic receptor CHEMBL246	Ki	9.0	9.0	1.0	1
Beta-2 adrenergic receptor CHEMBL210	Ki	8.31	8.31	4.9	1
Beta-1 adrenergic receptor CHEMBL213	Ki	6.32	6.32	484.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-3 adrenergic receptor	EC50	=	0.04	nM	10.4	Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO...	20833036
Beta-3 adrenergic receptor	Ki	=	1.0	nM	9.0	Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expres...	20833036
Beta-2 adrenergic receptor	Ki	=	4.9	nM	8.31	Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expres...	20833036
Beta-1 adrenergic receptor	Ki	=	484.0	nM	6.32	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	4
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
20833036	10.1016/j.bmcl.2010.08.039	Unchecked	1

Data from ChEMBL 36 via Core Engine