Compound Detail

CHEMBL286565

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@@H]1c1ccc(C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL286565
Phase	Preclinical
Structure Type	MOL
InChI Key	UNHGFWKSHHCRHF-JWQCQUIFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

435.5

MW (Da)

4.56

ALogP

HBA

HBD

58.2

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H29NO5
MW	435.52
Aromatic Rings	3
Heavy Atoms	32
NP-Likeness	0.29

Activity Summary

Ki 9 meas. best 8.08

Kd 3 meas. best 8.69

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-1 CHEMBL1907610	Kd	8.69	8.14	2.0	2
Alpha-1A adrenergic receptor CHEMBL4892	Ki	8.08	8.08	8.3	1
Alpha-1A adrenergic receptor CHEMBL319	Ki	7.39	7.39	40.3	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.92	6.92	121.2	1
Alpha-1D adrenergic receptor CHEMBL326	Ki	6.72	6.72	191.1	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.71	6.71	195.2	1
Alpha-1B adrenergic receptor CHEMBL315	Ki	6.11	6.11	774.3	1
D(2) dopamine receptor CHEMBL339	Ki	6.08	6.08	827.3	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	5.9	5.9	1262.0	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	5.67	5.67	2142.0	1
Adrenergic receptor alpha-2 CHEMBL2093864	Kd	4.37	4.37	42657.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-1	Kd	=	2.042	nM	8.69	Ex vivo alpha-1-adrenoceptor blocking activity by antagonism of (-)-norepinephri...	8098772
Alpha-1A adrenergic receptor	Ki	=	8.34	nM	8.08	Binding affinity towards Alpha-1A adrenergic receptor in bovine brain using [3H]...	8667368
Adrenergic receptor alpha-1	Kd	=	25.7	nM	7.59	pA2 values was evaluated against Alpha-1 adrenergic receptor in the isolated Rat...	8667368
Alpha-1A adrenergic receptor	Ki	=	40.33	nM	7.39	Binding affinity towards Alpha-1A adrenergic receptor in rat hippocampal membran...	8667368
Adrenergic receptor alpha-1	Ki	=	121.2	nM	6.92	Binding affinity towards Alpha-1 adrenergic receptor in rat cerebral cortex usin...	8667368
Alpha-1D adrenergic receptor	Ki	=	191.1	nM	6.72	Binding affinity towards Alpha-1D adrenergic receptor in rat brain using [3H]pra...	8667368
Alpha-1B adrenergic receptor	Ki	=	195.2	nM	6.71	Binding affinity towards Alpha-1B adrenergic receptor hamster smooth muscle usin...	8667368
Alpha-1B adrenergic receptor	Ki	=	774.3	nM	6.11	Binding affinity towards Alpha-1B adrenergic receptor in rat liver using [3H]pra...	8667368
D(2) dopamine receptor	Ki	=	827.3	nM	6.08	Binding affinity towards Dopamine receptor D2 in rat striatum using [3H]spiperon...	8667368
5-hydroxytryptamine receptor 1A	Ki	=	1262.0	nM	5.9	Binding affinity towards 5-hydroxytryptamine 1A receptor in rat hypocampus membr...	8667368
Adrenergic receptor alpha-2	Ki	=	2142.0	nM	5.67	Binding affinity towards Alpha-2 adrenergic receptor in rat cerebral cortex usin...	8667368
Adrenergic receptor alpha-2	Kd	=	42657.95	nM	4.37	Tested for the alpha-2-adrenoceptor blocking activity by antagonism of clonidine...	8098772

Literature References

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
8098772	10.1021/jm00063a002	Adrenergic receptor alpha-1	1
8098772	10.1021/jm00063a002	Adrenergic receptor alpha-2	1
8098772	10.1021/jm00063a002	Adrenergic receptor alpha	1
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

Data from ChEMBL 36 via Core Engine