Compound Detail

CHEMBL42539

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COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccc(C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL42539
Phase	Preclinical
Structure Type	MOL
InChI Key	UNHGFWKSHHCRHF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.5

MW (Da)

4.56

ALogP

HBA

HBD

58.2

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 10 meas. best 9.04

Kd 1 meas. best 8.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL4892	Ki	9.04	9.04	0.9	1
Adrenergic receptor alpha-1 CHEMBL1907610	Kd	8.67	8.67	2.1	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	8.39	8.39	4.1	1
Alpha-1A adrenergic receptor CHEMBL319	Ki	8.27	8.27	5.3	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.93	7.93	11.8	1
Alpha-1D adrenergic receptor CHEMBL326	Ki	7.93	7.93	11.8	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	7.77	7.77	17.0	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.29	7.29	51.4	1
D(2) dopamine receptor CHEMBL339	Ki	7.08	7.08	82.3	1
Alpha-1B adrenergic receptor CHEMBL315	Ki	6.99	6.99	102.9	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	6.22	6.22	606.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	Ki	=	0.91	nM	9.04	Binding affinity towards Alpha-1A adrenergic receptor in bovine brain using [3H]...	8667368
Adrenergic receptor alpha-1	Kd	=	2.138	nM	8.67	pA2 values was evaluated against Alpha-1 adrenergic receptor in the isolated Rat...	8667368
Alpha-1A adrenergic receptor	Ki	=	4.1	nM	8.39	Binding constant measured against Alpha-1A adrenergic receptor in human prostate...	15664832
Alpha-1A adrenergic receptor	Ki	=	5.32	nM	8.27	Binding affinity towards Alpha-1A adrenergic receptor in rat hippocampus (+ 10 u...	8667368
Alpha-1D adrenergic receptor	Ki	=	11.76	nM	7.93	Binding affinity towards Alpha-1D adrenergic receptor in rat brain using [3H]pra...	8667368
5-hydroxytryptamine receptor 1A	Ki	=	11.75	nM	7.93	Antagonistic affinity tested against isolated human cloned alpha-1d adrenoceptor...	11931617
Adrenergic receptor alpha-1	Ki	=	17.03	nM	7.77	Binding affinity towards Alpha-1 adrenergic receptor in rat cerebral cortex usin...	8667368
Alpha-1B adrenergic receptor	Ki	=	51.38	nM	7.29	Binding affinity towards Alpha-1B adrenergic receptor hamster smooth muscle usin...	8667368
D(2) dopamine receptor	Ki	=	82.34	nM	7.08	In vitro inhibitory activity against [3H]raclopride binding to Dopamine receptor...	8667368
Alpha-1B adrenergic receptor	Ki	=	102.9	nM	6.99	Binding affinity towards Alpha-1B adrenergic receptor in rat liver using [3H]pra...	8667368
5-hydroxytryptamine receptor 1A	Ki	=	606.2	nM	6.22	Binding affinity towards 5-hydroxytryptamine 1A receptor in rat hypocampus membr...	8667368

PubMed	DOI	Target Context	# Activities
8667368	10.1021/jm960069a	Adrenergic receptor alpha-1	2
8667368	10.1021/jm960069a	Alpha-1A adrenergic receptor	2
8667368	10.1021/jm960069a	Alpha-1B adrenergic receptor	2
8667368	10.1021/jm960069a	Adrenergic receptor alpha-2	2
8667368	10.1021/jm960069a	5-hydroxytryptamine receptor 1A	1
8667368	10.1021/jm960069a	D(2) dopamine receptor	1
8667368	10.1021/jm960069a	Alpha-1D adrenergic receptor	1
8667368	10.1021/jm960069a	Unchecked	1
11931617	10.1021/jm011066n	5-hydroxytryptamine receptor 1A	1
15664832	10.1016/j.bmcl.2004.11.032	Alpha-1A adrenergic receptor	1

Data from ChEMBL 36 via Core Engine