Compound Detail

CHEMBL68608

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CC(CC1=NCCN1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL68608
Phase	Preclinical
Structure Type	MOL
InChI Key	DTPSERSDLDHWEK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

188.3

MW (Da)

2.18

ALogP

HBA

HBD

24.4

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Monoamine oxidase CHEMBL2095205	Ki	6.91	6.91	123.0	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	5.93	5.93	1174.9	1
Nischarin CHEMBL3923	Ki	5.22	5.22	6025.6	1
Nischarin CHEMBL5221	Ki	5.14	5.14	7244.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Monoamine oxidase	Ki	=	123.03	nM	6.91	Displacement of [3H]idazoxan from imidazoline receptor I-2 of rabbit kidney memb...	12747788
Adrenergic receptor alpha-2	Ki	=	1174.9	nM	5.93	Displacement of [3H]clonidine from rat cortex membrane Alpha-2 adrenergic recept...	12747788
Nischarin	Ki	=	6025.6	nM	5.22	Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 in rat pheoc...	12747788
Nischarin	Ki	=	7244.36	nM	5.14	Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane ...	27265687

PubMed	DOI	Target Context	# Activities
12747788	10.1021/jm021113r	Unchecked	4
12747788	10.1021/jm021113r	Nischarin	1
12747788	10.1021/jm021113r	Monoamine oxidase	1
12747788	10.1021/jm021113r	Adrenergic receptor alpha-2	1
27265687	10.1016/j.bmc.2016.05.043	Nischarin	1

Data from ChEMBL 36 via Core Engine