Compound Detail

CHEMBL67151

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Cc1ccc(OCC(O)CNC(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL67151
Phase	Preclinical
Structure Type	MOL
InChI Key	MJXGIIVJTPVZCW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

223.3

MW (Da)

1.73

ALogP

HBA

HBD

41.5

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 4 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-1 adrenergic receptor CHEMBL5471	Kd	8.4	8.4	4.0	1
Beta-2 adrenergic receptor CHEMBL5414	Kd	8.15	8.15	7.1	1
Felis catus CHEMBL612670	Kd	6.63	6.63	234.4	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-1 adrenergic receptor	Kd	=	3.981	nM	8.4	Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive ...	2903245
Beta-2 adrenergic receptor	Kd	=	7.079	nM	8.15	Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, con...	2903245
Felis catus	Kd	=	234.42	nM	6.63	In vivo inhibition of beta-1 adrenoceptor in vagotomized cat assessed as inhibit...	27636
Felis catus	Kd	=	234.42	nM	6.63	In vivo inhibition of beta-2 adrenoceptor in chloralose-anesthetized vagotomized...	27636

PubMed	DOI	Target Context	# Activities
27636	10.1021/jm00205a016	Felis catus	3
-	10.6019/CHEMBL3988442	Unchecked	3
-	10.6019/CHEMBL4513160	Pseudomonas aeruginosa	2
2903245	10.1021/jm00119a011	Beta-1 adrenergic receptor	1
2903245	10.1021/jm00119a011	Beta-2 adrenergic receptor	1
2903245	10.1021/jm00119a011	Unchecked	1
27636	10.1021/jm00205a016	No relevant target	1
-	10.6019/CHEMBL4513160	Acinetobacter baumannii	1

Data from ChEMBL 36 via Core Engine