Compound Detail

CHEMBL271945

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CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL271945
Phase	Preclinical
Structure Type	MOL
InChI Key	PZOXHDZLMHAWOO-DEOSSOPVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.5

MW (Da)

4.70

ALogP

HBA

HBD

78.8

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 9 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-3 adrenergic receptor CHEMBL246	EC50	8.7	8.7	2.0	3
Beta-3 adrenergic receptor CHEMBL4400	EC50	8.54	8.54	2.9	3
Unchecked CHEMBL612545	EC50	8.17	8.17	6.8	1
Canis familiaris CHEMBL373	EC50	7.7	7.7	20.0	2

Parameter	Value	Units	Species
AUC	209.0	ng.hr.mL-1	Macaca mulatta
AUC	565.0	ng.hr.mL-1	Rattus norvegicus
AUC	438.0	ng.hr.mL-1	Canis lupus familiaris
CL	7.5	mL.min-1.kg-1	Rattus norvegicus
CL	4.8	mL.min-1.kg-1	Canis lupus familiaris
CL	1.4	mL.min-1.kg-1	Macaca mulatta
CL	-	-	Rattus norvegicus
CL	1.0	mL.min-1.kg-1	Macaca mulatta
CL	1.0	mL.min-1.kg-1	Homo sapiens
Cmax	440.98	nM	Macaca mulatta
Cmax	225.73	nM	Rattus norvegicus
Cmax	59.59	nM	Canis lupus familiaris
F	80.0	%	Rattus norvegicus
F	68.0	%	Canis lupus familiaris
F	62.0	%	Macaca mulatta
T1/2	9.5	hr	Rattus norvegicus
T1/2	14.5	hr	Canis lupus familiaris
T1/2	22.2	hr	Macaca mulatta

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-3 adrenergic receptor	EC50	=	2.0	nM	8.7	Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses...	18307290
Beta-3 adrenergic receptor	EC50	=	2.0	nM	8.7	Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO...	18553954
Beta-3 adrenergic receptor	EC50	=	2.0	nM	8.7	Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO...	19366244
Beta-3 adrenergic receptor	EC50	=	2.9	nM	8.54	Agonist activity at dog beta3 adrenergic receptor expressed in CHO cells assesse...	18307290
Beta-3 adrenergic receptor	EC50	=	2.9	nM	8.54	Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c...	18553954
Beta-3 adrenergic receptor	EC50	=	2.9	nM	8.54	Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c...	19366244
Unchecked	EC50	=	6.8	nM	8.17	Inhibition of KCl-induced tonic contraction in Beagle dog detrusor muscle strips...	19366244
Canis familiaris	EC50	=	20.0	nM	7.7	Inhibition of carbachol-induced increase in intravesical pressure in intraduoden...	18553954
Canis familiaris	EC50	=	20.0	nM	7.7	Inhibition of carbachol-induced increase in intravesical pressure in intraduoden...	19366244

PubMed	DOI	Target Context	# Activities
18307290	10.1021/jm701324c	Canis familiaris	8
18307290	10.1021/jm701324c	Rhesus monkey	5
18307290	10.1021/jm701324c	Rattus norvegicus	5
19366244	10.1021/jm9000709	Canis familiaris	4
18307290	10.1021/jm701324c	Beta-3 adrenergic receptor	4
18553954	10.1021/jm8000345	Beta-3 adrenergic receptor	4
18553954	10.1021/jm8000345	Canis familiaris	3
19366244	10.1021/jm9000709	Beta-3 adrenergic receptor	2
18307290	10.1021/jm701324c	Unchecked	2
18307290	10.1021/jm701324c	ADMET	2
18553954	10.1021/jm8000345	Unchecked	2
18307290	10.1021/jm701324c	Liver microsomes	2
19366244	10.1021/jm9000709	Unchecked	1
18553954	10.1021/jm8000345	Beta-2 adrenergic receptor	1
18553954	10.1021/jm8000345	Beta-1 adrenergic receptor	1
18307290	10.1021/jm701324c	Cytochrome P450 2C9	1
18307290	10.1021/jm701324c	Cytochrome P450 2D6	1
18307290	10.1021/jm701324c	Cytochrome P450 3A4	1
18307290	10.1021/jm701324c	Cytochrome P450 1A2	1
18307290	10.1021/jm701324c	Beta-2 adrenergic receptor	1

Data from ChEMBL 36 via Core Engine