Compound Detail

CHEMBL3128194

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Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3128194
Phase	Preclinical
Structure Type	MOL
InChI Key	OKIOQHRDFOXEBF-DZCCDHAISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.6

MW (Da)

3.79

ALogP

HBA

HBD

100.3

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.91

EC50 4 meas. best 10.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-3 adrenergic receptor CHEMBL3124732	EC50	10.22	10.22	0.1	1
Beta-3 adrenergic receptor CHEMBL246	EC50	9.82	9.82	0.1	1
Beta-3 adrenergic receptor CHEMBL4400	EC50	9.72	9.72	0.2	1
Beta-3 adrenergic receptor CHEMBL4031	EC50	8.89	8.89	1.3	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	5.91	5.91	1218.0	1
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	5.25	5.25	5600.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.9	4.9	12700.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.74	4.74	18300.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.07	4.07	86000.0	1

Parameter	Value	Units	Species
CL	50.0	mL.min-1.kg-1	Rattus norvegicus
CL	59.0	mL.min-1.kg-1	Rattus norvegicus
F	6.0	%	Rattus norvegicus
Fu	0.18	-	Rattus norvegicus
T1/2	4.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-3 adrenergic receptor	EC50	=	0.06	nM	10.22	Agonist activity at rhesus monkey beta-3 adrenergic receptor expressed in CHO ce...	24437735
Beta-3 adrenergic receptor	EC50	=	0.15	nM	9.82	Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells asse...	24437735
Beta-3 adrenergic receptor	EC50	=	0.19	nM	9.72	Agonist activity at dog beta-3 adrenergic receptor expressed in CHO cells assess...	24437735
Beta-3 adrenergic receptor	EC50	=	1.3	nM	8.89	Agonist activity at rat beta-3 adrenergic receptor expressed in CHO cells assess...	24437735
Sodium-dependent serotonin transporter	IC50	=	1218.0	nM	5.91	Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins prior t...	24437735
Sodium channel protein type 5 subunit alpha	IC50	=	5600.0	nM	5.25	Inhibition of human NaV1.5	24437735
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	12700.0	nM	4.9	Inhibition of human ERG	24437735
Cytochrome P450 2D6	IC50	=	18300.0	nM	4.74	Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-de...	24437735
Cytochrome P450 3A4	IC50	=	86000.0	nM	4.07	Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hy...	24437735

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

Data from ChEMBL 36 via Core Engine