Compound Detail

CHEMBL410842

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CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cccc(OCc4ccccc4)c23)C1(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL410842
Phase	Preclinical
Structure Type	MOL
InChI Key	QFMHNGZEDPTVME-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.6

MW (Da)

6.51

ALogP

HBA

HBD

40.5

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.03

EC50 1 meas. best 6.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 2 CHEMBL253	Ki	8.03	8.03	9.3	3
Cannabinoid receptor 2 CHEMBL253	EC50	6.42	6.42	383.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 2	Ki	=	9.333	nM	8.03	Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE...	18311894
Cannabinoid receptor 2	Ki	=	9.3	nM	8.03	Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE...	18311894
Cannabinoid receptor 2	Ki	=	9.333	nM	8.03	Displacement of [3H]-WIN 55,212-2 from human CB2 receptor expressed in human HEK...	21835510
Cannabinoid receptor 2	EC50	=	383.0	nM	6.42	Agonist activity at human recombinant CB2 receptor expressed in HEK cells assess...	18311894

PubMed	DOI	Target Context	# Activities
18311894	10.1021/jm7011613	Cannabinoid receptor 2	4
18311894	10.1021/jm7011613	Cannabinoid receptor 1	2
18311894	10.1021/jm7011613	Unchecked	1
21835510	10.1016/j.ejmech.2011.07.023	Cannabinoid receptor 2	1

Data from ChEMBL 36 via Core Engine