Compound Detail

CHEMBL1641937

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CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1641937
Phase	Preclinical
Structure Type	MOL
InChI Key	CNZRLUJNVLWQBF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.6

MW (Da)

5.03

ALogP

HBA

HBD

51.1

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 7.91

Ki 1 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 2 CHEMBL253	EC50	7.91	7.91	12.2	1
Cannabinoid receptor 2 CHEMBL253	Ki	7.54	7.54	29.0	1

Parameter	Value	Units	Species
CL	200.0	mL.min-1.g-1	Mus musculus
Fu	0.01	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 2	EC50	=	12.2	nM	7.91	Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimul...	20979417
Cannabinoid receptor 2	Ki	=	29.0	nM	7.54	Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells afte...	20979417

PubMed	DOI	Target Context	# Activities
20979417	10.1021/jm100286k	Cannabinoid receptor 2	3
20979417	10.1021/jm100286k	Cannabinoid receptor 1	1
20979417	10.1021/jm100286k	Unchecked	1
23017078	10.1021/jm3008568	Liver	1
23017078	10.1021/jm3008568	Liver microsomes	1
23017078	10.1021/jm3008568	ATP-dependent translocase ABCB1	1
23017078	10.1021/jm3008568	Caco-2	1
23017078	10.1021/jm3008568	Plasma	1
23017078	10.1021/jm3008568	Mus musculus	1

Data from ChEMBL 36 via Core Engine