Compound Detail

CHEMBL14028

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CN1CC(C2=NCCN2)Oc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL14028
Phase	Preclinical
Structure Type	MOL
InChI Key	XUDJUNXWEZQPME-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

217.3

MW (Da)

0.89

ALogP

HBA

HBD

36.9

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nischarin CHEMBL3923	Ki	8.1	7.8167	7.9	3
Unchecked CHEMBL612545	Ki	7.13	7.13	74.0	1
Alpha-1A adrenergic receptor CHEMBL4892	Ki	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nischarin	Ki	=	7.943	nM	8.1	Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relat...	10737743
Nischarin	Ki	=	8.0	nM	8.1	In vitro binding affinity determined against imidazoline receptor I-2 using rabb...	12723959
Nischarin	Ki	=	56.0	nM	7.25	In vitro binding affinity determined against imidazoline receptor I-1 from rabbi...	12723959
Unchecked	Ki	=	74.0	nM	7.13	In vitro alpha-2 adrenergic receptor binding affinity was determined on calf fro...	12723959
Alpha-1A adrenergic receptor	Ki	=	1100.0	nM	5.96	In Vitro Alpha-1 adrenergic receptor binding affinity on calf frontal cortex mem...	12723959

PubMed	DOI	Target Context	# Activities
12723959	10.1021/jm021050c	Rattus norvegicus	8
12723959	10.1021/jm021050c	Nischarin	2
10737743	10.1021/jm991124t	Nischarin	1
12723959	10.1021/jm021050c	Alpha-1A adrenergic receptor	1
12723959	10.1021/jm021050c	Unchecked	1

Data from ChEMBL 36 via Core Engine