Compound Detail

CHEMBL3128188

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O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2ccnn21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3128188
Phase	Preclinical
Structure Type	MOL
InChI Key	VXXIYUBYYXZZOE-FCJDFRRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

2.80

ALogP

HBA

HBD

92.1

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 8.43

IC50 2 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-3 adrenergic receptor CHEMBL246	EC50	8.43	8.43	3.7	2
Beta-3 adrenergic receptor CHEMBL3124732	EC50	8.33	8.33	4.7	1
Beta-3 adrenergic receptor CHEMBL4400	EC50	7.66	7.66	22.0	1
Beta-3 adrenergic receptor CHEMBL4031	EC50	6.36	6.36	434.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	6.05	6.05	898.0	2

Parameter	Value	Units	Species
CL	55.0	mL.min-1.kg-1	Rattus norvegicus
CL	261.0	mL.min-1.kg-1	Macaca mulatta
CL	36.0	mL.min-1.kg-1	Macaca mulatta
CL	34.0	mL.min-1.kg-1	Canis lupus familiaris
CL	31.0	mL.min-1.kg-1	Canis lupus familiaris
CL	24.0	mL.min-1.kg-1	Rattus norvegicus
CL	19.0	mL.min-1.kg-1	Homo sapiens
CL	19.0	mL.min-1.kg-1	Homo sapiens
CL	55.0	mL.min-1.kg-1	Rattus norvegicus
CL	31.0	mL.min-1.kg-1	Canis lupus familiaris
CL	261.0	mL.min-1.kg-1	Macaca mulatta
F	100.0	%	Canis lupus familiaris
F	35.0	%	Rattus norvegicus
F	11.0	%	Macaca mulatta
Fu	1.0	-	Macaca mulatta
Fu	0.7	-	Canis lupus familiaris
Fu	0.36	-	Rattus norvegicus
T1/2	8.0	hr	Canis lupus familiaris
T1/2	4.0	hr	Macaca mulatta
T1/2	3.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-3 adrenergic receptor	EC50	=	3.7	nM	8.43	Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells asse...	24437735
Beta-3 adrenergic receptor	EC50	=	3.7	nM	8.43	Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses...	26709102
Beta-3 adrenergic receptor	EC50	=	4.7	nM	8.33	Agonist activity at rhesus monkey beta-3 adrenergic receptor expressed in CHO ce...	24437735
Beta-3 adrenergic receptor	EC50	=	22.0	nM	7.66	Agonist activity at dog beta-3 adrenergic receptor expressed in CHO cells assess...	24437735
Beta-3 adrenergic receptor	EC50	=	434.0	nM	6.36	Agonist activity at rat beta-3 adrenergic receptor expressed in CHO cells assess...	24437735
Sodium-dependent serotonin transporter	IC50	=	898.0	nM	6.05	Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins prior t...	24437735
Sodium-dependent serotonin transporter	IC50	=	900.0	nM	6.05	Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins foll...	26709102

PubMed	DOI	Target Context	# Activities
24437735	10.1021/jm4017224	Beta-3 adrenergic receptor	8
24437735	10.1021/jm4017224	Plasma	6
24437735	10.1021/jm4017224	Rattus norvegicus	5
24437735	10.1021/jm4017224	ADMET	4
26709102	10.1021/acs.jmedchem.5b01372	Plasma	4
24437735	10.1021/jm4017224	Liver microsome	3
26709102	10.1021/acs.jmedchem.5b01372	Liver microsome	3
24437735	10.1021/jm4017224	Rhesus monkey	3
24437735	10.1021/jm4017224	Canis familiaris	3
24437735	10.1021/jm4017224	Unchecked	2
26709102	10.1021/acs.jmedchem.5b01372	Beta-3 adrenergic receptor	2
24437735	10.1021/jm4017224	Cytochrome P450 2C9	1
24437735	10.1021/jm4017224	Sodium-dependent serotonin transporter	1
24437735	10.1021/jm4017224	Cytochrome P450 2D6	1
24437735	10.1021/jm4017224	Cytochrome P450 3A4	1
24437735	10.1021/jm4017224	Beta-1 adrenergic receptor	1
24437735	10.1021/jm4017224	Beta-2 adrenergic receptor	1
24437735	10.1021/jm4017224	Voltage-gated inwardly rectifying potassium channel KCNH2	1
24437735	10.1021/jm4017224	Voltage-dependent L-type calcium channel subunit alpha-1C	1
24437735	10.1021/jm4017224	Sodium channel protein type 5 subunit alpha	1

Data from ChEMBL 36 via Core Engine