Compound Detail

CHEMBL563897

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CCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL563897
Phase	Preclinical
Structure Type	MOL
InChI Key	VQHNOBXUTWSPMZ-MSOLQXFVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

325.4

MW (Da)

1.99

ALogP

HBA

HBD

59.2

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.78	7.77	16.8	2

Parameter	Value	Units	Species
AUC	1645.0	ng.hr.mL-1	Rattus norvegicus
AUC	1845.0	ng.hr.mL-1	Rattus norvegicus
CL	54.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	940.35	nM	Rattus norvegicus
F	56.0	%	Rattus norvegicus
T1/2	3.6	hr	Rattus norvegicus
T1/2	3.4	hr	Rattus norvegicus
Tmax	1.1	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	IC50	=	16.8	nM	7.78	Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells b...	19722525
Sodium-dependent noradrenaline transporter	IC50	=	17.5	nM	7.76	Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cell...	19722525

PubMed	DOI	Target Context	# Activities
19722525	10.1021/jm900888c	Rattus norvegicus	11
19722525	10.1021/jm900888c	Sodium-dependent noradrenaline transporter	2
19722525	10.1021/jm900888c	Sodium-dependent serotonin transporter	1
19722525	10.1021/jm900888c	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine