Compound Detail

CHEMBL4437569

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COc1cc(CCNC[C@H](O)COc2ccc(COCCOC(C)C)cc2)ccc1OCCSSCCN

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4437569
Phase	Preclinical
Structure Type	MOL
InChI Key	XZKSUWKPIXBGCI-VWLOTQADSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

568.8

MW (Da)

3.93

ALogP

HBA

HBD

104.4

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.59	9.145	0.3	2
Beta-1 adrenergic receptor CHEMBL3440	Ki	8.59	8.59	2.6	1
Beta-2 adrenergic receptor CHEMBL210	Ki	7.29	7.29	51.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.26	nM	9.59	Displacement of [3H]CGP12177 from human beta2 adrenoceptor H2.64C mutant express...	31151791
Unchecked	Ki	=	2.0	nM	8.7	Displacement of [3H]CGP12177 from mouse beta1 adrenoceptor I2.64C mutant express...	31151791
Beta-1 adrenergic receptor	Ki	=	2.6	nM	8.59	Displacement of [3H]CGP12177 from mouse beta1 adrenoceptor expressed in HEK293T ...	31151791
Beta-2 adrenergic receptor	Ki	=	51.0	nM	7.29	Displacement of [3H]CGP12177 from human beta2 adrenoceptor expressed in CHO cell...	31151791

PubMed	DOI	Target Context	# Activities
31151791	10.1016/j.bmc.2019.05.034	Unchecked	6
31151791	10.1016/j.bmc.2019.05.034	Beta-2 adrenergic receptor	1
31151791	10.1016/j.bmc.2019.05.034	Beta-1 adrenergic receptor	1

Data from ChEMBL 36 via Core Engine