Compound Detail

CHEMBL2079599

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C[C@@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@H](O)c1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2079599
Phase	Preclinical
Structure Type	MOL
InChI Key	YNCNZXJRRRALAJ-BLVKFPJESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.8

MW (Da)

2.76

ALogP

HBA

HBD

99.0

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.24

IC50 2 meas. best 4.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-3 adrenergic receptor CHEMBL246	EC50	5.24	5.24	5754.4	2
Beta-2 adrenergic receptor CHEMBL2289	IC50	4.22	4.22	59979.1	1
Beta-2 adrenergic receptor CHEMBL3754	IC50	4.22	4.22	60500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-3 adrenergic receptor	EC50	=	5754.4	nM	5.24	Agonistic activity for Beta-3 adrenergic receptor as relaxing ability of isolate...	12502364
Beta-3 adrenergic receptor	EC50	=	5800.0	nM	5.24	Concentration required to effect a 50% relaxation of ferret detrusor basal tone	12502364
Beta-2 adrenergic receptor	IC50	=	59979.11	nM	4.22	Agonistic activity for Beta-2 adrenergic receptor was assessed by it's inhibitor...	12502364
Beta-2 adrenergic receptor	IC50	=	60500.0	nM	4.22	Inhibition of spontaneous contractions in isolated rat uterus	12502364

PubMed	DOI	Target Context	# Activities
12502364	10.1021/jm020177z	Unchecked	3
12502364	10.1021/jm020177z	Beta-1 adrenergic receptor	2
12502364	10.1021/jm020177z	Beta-2 adrenergic receptor	2
12502364	10.1021/jm020177z	Beta-3 adrenergic receptor	2

Data from ChEMBL 36 via Core Engine