Compound Detail

CHEMBL510363

Enter ChEMBL ID:

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

COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)NCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL510363
Phase	Preclinical
Structure Type	MOL
InChI Key	NKBBUUNAVOMVER-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

299.4

MW (Da)

2.84

ALogP

HBA

HBD

50.7

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 4.4

Ki 1 meas. best 5.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	5.23	5.23	5888.4	1
Cholinesterase CHEMBL5763	IC50	4.4	4.4	39700.0	1
Cholinesterase CHEMBL1914	IC50	4.33	4.33	46770.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-1	Ki	=	5888.44	nM	5.23	Displacement of [3H]prazosin from alpha1 adrenergic receptor in Wistar rat cereb...	12880313
Cholinesterase	IC50	=	39700.0	nM	4.4	Inhibition of BuChE in equine serum using S-butyrylthiocholine iodide as substra...	24726809
Cholinesterase	IC50	=	46770.0	nM	4.33	Inhibition of BuChE in human serum using S-butyrylthiocholine iodide as substrat...	24726809

PubMed	DOI	Target Context	# Activities
8778245	10.1021/np960354x	Platelet	4
8778245	10.1021/np960354x	Aorta	3
24726809	10.1016/j.bmcl.2014.03.058	Acetylcholinesterase	2
24726809	10.1016/j.bmcl.2014.03.058	Cholinesterase	2
12880313	10.1021/np030022+	Adrenergic receptor alpha-1	1
12880313	10.1021/np030022+	Voltage-gated L-type calcium channel	1
24726809	10.1016/j.bmcl.2014.03.058	Amyloid-beta precursor protein	1

Data from ChEMBL 36 via Core Engine