Compound Detail

CHEMBL285010

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COc1cccc2c1CC(N1CCCC1)CO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL285010
Phase	Preclinical
Structure Type	MOL
InChI Key	HDUPNKAXLWKEFD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

233.3

MW (Da)

2.09

ALogP

HBA

HBD

21.7

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.15

Ki 1 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	8.46	8.46	3.5	1
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	8.15	8.15	7.0	1
D(2) dopamine receptor CHEMBL3998	IC50	5.6	5.6	2500.0	1
Alpha-2A adrenergic receptor CHEMBL4744	IC50	5.52	5.52	3000.0	1
Alpha-1A adrenergic receptor CHEMBL4892	IC50	4.4	4.4	40000.0	1
5-hydroxytryptamine receptor 2A CHEMBL3446	IC50	4.22	4.22	60000.0	1
5-hydroxytryptamine receptor 1B CHEMBL3459	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	3.467	nM	8.46	Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r...	8568799
5-hydroxytryptamine receptor 1A	IC50	=	7.0	nM	8.15	Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippoca...	7912735
D(2) dopamine receptor	IC50	=	2500.0	nM	5.6	Binding affinity against D2 receptor in calf caudate nucleus	7912735
Alpha-2A adrenergic receptor	IC50	=	3000.0	nM	5.52	Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex	7912735
Alpha-1A adrenergic receptor	IC50	=	40000.0	nM	4.4	Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex	7912735
5-hydroxytryptamine receptor 2A	IC50	=	60000.0	nM	4.22	Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex	7912735
5-hydroxytryptamine receptor 1B	IC50	=	100000.0	nM	4.0	Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and...	7912735

PubMed	DOI	Target Context	# Activities
7912735	10.1021/jm00038a007	5-hydroxytryptamine receptor 1A	1
7912735	10.1021/jm00038a007	5-hydroxytryptamine receptor 1B	1
7912735	10.1021/jm00038a007	5-hydroxytryptamine receptor 2A	1
7912735	10.1021/jm00038a007	D(1A) dopamine receptor	1
7912735	10.1021/jm00038a007	D(2) dopamine receptor	1
7912735	10.1021/jm00038a007	Alpha-1A adrenergic receptor	1
7912735	10.1021/jm00038a007	Alpha-2A adrenergic receptor	1
8568799	10.1021/jm950410b	5-hydroxytryptamine receptor 1A	1

Data from ChEMBL 36 via Core Engine