Compound Detail

CHEMBL1669682

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COc1cccc(C2CCN(C(=O)C(C)C)CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1669682
Phase	Preclinical
Structure Type	MOL
InChI Key	KHCWSRXAIQQBDC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

261.4

MW (Da)

3.06

ALogP

HBA

HBD

29.5

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.72

Ki 2 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	7.72	7.365	19.0	2
Unchecked CHEMBL612545	Ki	7.51	7.155	31.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	19.0	nM	7.72	Binding affinity to rat MT2 receptor expressed in CHO-Galpha16 cells assessed as...	21237644
Unchecked	Ki	=	31.0	nM	7.51	Displacement of [3H]melatonin from rat MT2 receptor expressed in CHO-Galpha16 ce...	21237644
Unchecked	EC50	=	98.0	nM	7.01	Binding affinity to rat MT1 receptor expressed in CHO-Galpha16 cells assessed as...	21237644
Unchecked	Ki	=	160.0	nM	6.8	Displacement of [3H]melatonin from rat MT1 receptor expressed in CHO-Galpha16 ce...	21237644

PubMed	DOI	Target Context	# Activities
21237644	10.1016/j.bmcl.2010.12.068	Unchecked	6

Data from ChEMBL 36 via Core Engine