Compound Detail

CHEMBL64760

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CC(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(N)nc3)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL64760
Phase	Preclinical
Structure Type	MOL
InChI Key	RSGITHTZWHPLBS-QFIPXVFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.6

MW (Da)

3.16

ALogP

HBA

HBD

126.6

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.27

EC50 1 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-3 adrenergic receptor CHEMBL246	EC50	7.89	7.89	13.0	1
Beta-2 adrenergic receptor CHEMBL210	IC50	6.27	6.27	540.0	1
Beta-1 adrenergic receptor CHEMBL213	IC50	5.75	5.75	1800.0	1

Parameter	Value	Units	Species
F	4.0	%	Rattus norvegicus
F	47.0	%	Canis lupus familiaris
F	41.0	%	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-3 adrenergic receptor	EC50	=	13.0	nM	7.89	Evaluated for its agonist activity against human Beta-3 adrenergic receptor	9873496
Beta-2 adrenergic receptor	IC50	=	540.0	nM	6.27	Evaluated for its agonist activity and the binding affinity against human Beta-2...	9873496
Beta-1 adrenergic receptor	IC50	=	1800.0	nM	5.75	Evaluated for its agonist activity and the binding affinity against human Beta-1...	9873496

PubMed	DOI	Target Context	# Activities
9925722	10.1021/jm980521l	ADMET	3
9873496	10.1016/s0960-894x(98)00381-3	Beta-3 adrenergic receptor	2
9873496	10.1016/s0960-894x(98)00381-3	Beta-1 adrenergic receptor	1
9873496	10.1016/s0960-894x(98)00381-3	Beta-2 adrenergic receptor	1

Data from ChEMBL 36 via Core Engine