Compound Detail

CHEMBL410313

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CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(CO)cc23)C1(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL410313
Phase	Preclinical
Structure Type	MOL
InChI Key	QCHYCIPXDVXRRX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.5

MW (Da)

4.43

ALogP

HBA

HBD

51.5

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.95

EC50 1 meas. best 7.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 2 CHEMBL253	EC50	7.14	7.14	73.0	1
Cannabinoid receptor 2 CHEMBL253	Ki	6.95	6.95	112.2	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 2	EC50	=	73.0	nM	7.14	Agonist activity at human recombinant CB2 receptor expressed in HEK cells assess...	18311894
Cannabinoid receptor 2	Ki	=	112.2	nM	6.95	Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE...	18311894
Cannabinoid receptor 2	Ki	=	113.0	nM	6.95	Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HE...	18311894
Cannabinoid receptor 2	Ki	=	112.2	nM	6.95	Displacement of [3H]-WIN 55,212-2 from human CB2 receptor expressed in human HEK...	21835510

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